LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 0 0) to (4.42712 2.556 121.044) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90283 5.112 6.26089 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.72008 -407.72008 3761.597 -674.89396 -674.89396 12634.579 -407.72008 0 100 -408.32052 -408.32052 -58.461775 -144.82973 -112.86813 82.31254 -408.32052 0 200 -408.32631 -408.32631 164.09084 222.98832 235.82811 33.456085 -408.32631 0 300 -408.32786 -408.32786 48.877259 14.002488 86.249859 46.379429 -408.32786 0 400 -408.32805 -408.32805 -57.719694 -38.405903 -63.110311 -71.64287 -408.32805 0 469 -408.51573 -408.51573 -163.3545 -723.02444 -407.28511 640.24605 -408.51573 0 Loop time of 0.920263 on 1 procs for 469 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.720077965 -408.515725829 -408.515725829 Force two-norm initial, final = 11.9066 1.11618 Force max component initial, final = 10.8013 0.620026 Final line search alpha, max atom move = 7.6906e-09 4.76837e-09 Iterations, force evaluations = 469 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59461 | 0.59461 | 0.59461 | 0.0 | 64.61 Neigh | 0.24531 | 0.24531 | 0.24531 | 0.0 | 26.66 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 3.02 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05247 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 293 Dangerous builds = 174 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -407.56366 -407.56366 3252.3733 1437.8326 -3376.1342 11695.422 -407.56366 0 500 -408.16641 -408.16641 1188.7752 -864.24953 898.1161 3532.4589 -408.16641 0 600 -408.81102 -408.81102 44.6592 215.26338 238.02576 -319.31154 -408.81102 0 700 -408.84594 -408.84594 -109.72215 -118.02805 -85.28738 -125.85102 -408.84594 0 800 -408.85132 -408.85132 -201.39537 -271.95663 -386.18966 53.960177 -408.85132 0 900 -408.85226 -408.85226 -72.569394 -33.628978 -102.02409 -82.055116 -408.85226 0 1000 -408.85255 -408.85255 -12.324286 -4.3109835 -21.548824 -11.113052 -408.85255 0 1100 -408.85272 -408.85272 -39.330333 -38.228792 -54.923413 -24.838794 -408.85272 0 1200 -408.85278 -408.85278 -19.653076 -91.624546 -3.4156228 36.080942 -408.85278 0 1300 -408.8528 -408.8528 -3.1106401 -6.9422619 -2.4058751 0.016216669 -408.8528 0 1400 -408.85282 -408.85282 0.96829511 1.0812478 0.32743964 1.4961979 -408.85282 0 1500 -408.85283 -408.85283 2.0059554 1.7832169 4.6718802 -0.43723107 -408.85283 0 1600 -408.85283 -408.85283 -0.54374231 -0.42693284 -0.6737557 -0.53053838 -408.85283 0 1700 -408.85283 -408.85283 -0.1741434 -0.39943884 0.10373973 -0.2267311 -408.85283 0 1800 -408.85283 -408.85283 -0.38279534 -1.8986877 0.42889888 0.32140285 -408.85283 0 1900 -408.85283 -408.85283 -0.64181353 -4.0593951 -1.1804146 3.3143692 -408.85283 0 2000 -408.85283 -408.85283 -0.027268391 -0.19602198 0.093061546 0.021155263 -408.85283 0 2100 -408.85283 -408.85283 0.016959818 0.49464182 -0.25068136 -0.19308101 -408.85283 0 2200 -408.85283 -408.85283 0.13708333 0.004867263 -0.044010797 0.45039353 -408.85283 0 2300 -408.85283 -408.85283 -0.00057336148 0.012656668 0.0043404406 -0.018717194 -408.85283 0 2400 -408.85283 -408.85283 0.093821262 0.10965416 0.1289932 0.042816424 -408.85283 0 2500 -408.85283 -408.85283 0.12203388 0.12639461 0.14127225 0.098434764 -408.85283 0 2576 -408.85283 -408.85283 -0.019276971 -0.025559397 -0.034603427 0.0023319102 -408.85283 0 Loop time of 3.21774 on 1 procs for 2107 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 = -407.563657055 -408.852831225 -408.852831225 Force two-norm initial, final = 11.2895 3.72122e-05 Force max component initial, final = 10.0101 2.96492e-05 Final line search alpha, max atom move = 1 2.96492e-05 Iterations, force evaluations = 2107 4212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6715 | 2.6715 | 2.6715 | 0.0 | 83.02 Neigh | 0.22865 | 0.22865 | 0.22865 | 0.0 | 7.11 Comm | 0.084846 | 0.084846 | 0.084846 | 0.0 | 2.64 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2323 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 390 Dangerous builds = 214 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576 -408.85283 -408.85283 -0.019276971 -0.025559397 -0.034603427 0.0023319102 -408.85283 0 2600 -408.85283 -408.85283 -0.00047944267 -0.0028427296 -0.0056559993 0.0070604009 -408.85283 0 2700 -408.85283 -408.85283 -4.3041087e-06 -4.3353263e-06 -3.8659941e-06 -4.7110059e-06 -408.85283 0 2800 -408.85283 -408.85283 -1.7557457e-09 -3.027638e-09 -2.1519304e-10 -2.024406e-09 -408.85283 0 2801 -408.85283 -408.85283 6.2054018e-09 6.2481766e-09 5.2344279e-09 7.133601e-09 -408.85283 0 Loop time of 0.287049 on 1 procs for 225 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.852831225 -408.852831225 -408.852831225 Force two-norm initial, final = 3.70222e-05 1.04037e-11 Force max component initial, final = 2.95822e-05 6.09845e-12 Final line search alpha, max atom move = 1 6.09845e-12 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25366 | 0.25366 | 0.25366 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077696 | 0.0077696 | 0.0077696 | 0.0 | 2.71 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.09 Other | | 0.0253 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 2801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2801 -408.84301 -408.84301 35.931214 -390.08698 391.6779 106.20273 -408.84301 0 2900 -408.84318 -408.84318 -1.163239 0.3887181 -2.8408198 -1.0376153 -408.84318 0 3000 -408.84318 -408.84318 -0.12853904 -0.0046141993 0.52377971 -0.90478263 -408.84318 0 3100 -408.84318 -408.84318 0.05764837 0.35843787 0.58725228 -0.77274505 -408.84318 0 3200 -408.84318 -408.84318 -0.0009530165 0.017607234 0.0067535517 -0.027219835 -408.84318 0 3300 -408.84318 -408.84318 -0.00041073461 -0.00037011624 -0.00060922719 -0.00025286039 -408.84318 0 3400 -408.84318 -408.84318 5.6936852e-06 2.3578674e-05 -2.8856115e-05 2.2358497e-05 -408.84318 0 3470 -408.84318 -408.84318 2.9858195e-06 7.5885774e-06 -4.7173104e-06 6.0861914e-06 -408.84318 0 Loop time of 1.5169 on 1 procs for 669 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 = -408.843011469 -408.843179543 -408.843179543 Force two-norm initial, final = 0.482092 9.34794e-09 Force max component initial, final = 0.334842 6.48986e-09 Final line search alpha, max atom move = 1 6.48986e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 90.16 Neigh | 0.0096228 | 0.0096228 | 0.0096228 | 0.0 | 0.63 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 2.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.09955 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3470 -408.81922 -408.81922 84.803573 -395.78706 384.28362 265.91416 -408.81922 0 3500 -408.81966 -408.81966 7.3640622 10.652962 6.4538943 4.9853306 -408.81966 0 3600 -408.81968 -408.81968 -0.14047115 -0.34759745 -0.35872597 0.28490998 -408.81968 0 3700 -408.81968 -408.81968 -0.11142011 0.089118345 -0.1090283 -0.31435037 -408.81968 0 3800 -408.81968 -408.81968 -0.12486445 -0.16820892 -0.23784179 0.031457375 -408.81968 0 3900 -408.81968 -408.81968 -0.01519434 -0.075528318 -0.03746949 0.067414788 -408.81968 0 4000 -408.81968 -408.81968 8.7600344e-05 0.0017462577 -0.00061894396 -0.0008645127 -408.81968 0 4100 -408.81968 -408.81968 -3.9875857e-07 -2.8160249e-05 2.8450735e-05 -1.4867611e-06 -408.81968 0 4200 -408.81968 -408.81968 1.1303212e-08 -1.24191e-08 3.2855063e-08 1.3473674e-08 -408.81968 0 4300 -408.81968 -408.81968 3.2956011e-08 4.8246643e-08 1.484745e-08 3.577394e-08 -408.81968 0 4369 -408.81968 -408.81968 2.5674434e-09 1.0865635e-09 2.6688486e-09 3.9469179e-09 -408.81968 0 Loop time of 1.93029 on 1 procs for 899 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 = -408.819223804 -408.819679591 -408.819679591 Force two-norm initial, final = 0.528697 6.53845e-12 Force max component initial, final = 0.338363 3.37401e-12 Final line search alpha, max atom move = 1 3.37401e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 86.20 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 0.76 Comm | 0.062747 | 0.062747 | 0.062747 | 0.0 | 3.25 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.05 Other | | 0.1878 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 4369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4369 -408.78594 -408.78594 124.53877 -360.59199 366.81927 367.38902 -408.78594 0 4400 -408.78662 -408.78662 -10.999915 -24.662937 -11.269145 2.9323368 -408.78662 0 4500 -408.78667 -408.78667 -3.0045682 -3.8063334 -1.2220888 -3.9852825 -408.78667 0 4600 -408.78667 -408.78667 0.8552617 0.49936051 0.44125424 1.6251704 -408.78667 0 4700 -408.78667 -408.78667 0.43767279 0.38124839 0.68421564 0.24755435 -408.78667 0 4800 -408.78667 -408.78667 0.02502995 0.014169747 0.011994584 0.048925519 -408.78667 0 4900 -408.78667 -408.78667 0.00012346363 0.0001679485 0.00015495817 4.7484214e-05 -408.78667 0 5000 -408.78667 -408.78667 3.4852293e-05 9.0398535e-05 5.6907216e-05 -4.2748873e-05 -408.78667 0 5100 -408.78667 -408.78667 2.3669394e-08 4.7098736e-07 2.431308e-07 -6.4310997e-07 -408.78667 0 5200 -408.78667 -408.78667 1.6785107e-09 9.887675e-10 3.1090759e-10 3.7358571e-09 -408.78667 0 5203 -408.78667 -408.78667 -9.5765518e-09 -1.7639613e-08 -6.8962543e-09 -4.1937882e-09 -408.78667 0 Loop time of 1.74317 on 1 procs for 834 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 = -408.785936746 -408.786667381 -408.786667381 Force two-norm initial, final = 0.549586 1.70173e-11 Force max component initial, final = 0.314104 1.50875e-11 Final line search alpha, max atom move = 1 1.50875e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 82.39 Neigh | 0.12634 | 0.12634 | 0.12634 | 0.0 | 7.25 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 2.52 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.06 Other | | 0.1355 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5203 -408.75174 -408.75174 127.21547 -315.9684 321.95494 375.65986 -408.75174 0 5300 -408.75251 -408.75251 3.0447338 -4.0895519 7.2101159 6.0136375 -408.75251 0 5400 -408.75252 -408.75252 -0.80824854 -1.7952264 -1.4589919 0.82947268 -408.75252 0 5500 -408.75252 -408.75252 -0.21793765 -0.8012031 0.58982795 -0.4424378 -408.75252 0 5600 -408.75252 -408.75252 0.089636918 0.26185385 -0.062251573 0.069308475 -408.75252 0 5700 -408.75252 -408.75252 -0.038160246 -0.028625602 -0.083064487 -0.0027906487 -408.75252 0 5800 -408.75252 -408.75252 -0.036803214 -0.040668973 -0.070655248 0.00091457868 -408.75252 0 5841 -408.75252 -408.75252 -0.00034176485 0.0061086627 -0.01887904 0.011745083 -408.75252 0 Loop time of 1.27201 on 1 procs for 638 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 = -408.751741044 -408.752515479 -408.752515479 Force two-norm initial, final = 0.51309 2.01598e-05 Force max component initial, final = 0.321204 1.61408e-05 Final line search alpha, max atom move = 1 1.61408e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 84.96 Neigh | 0.065763 | 0.065763 | 0.065763 | 0.0 | 5.17 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 1.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1011 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 5841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5841 -408.71908 -408.71908 126.28129 -252.05905 264.61223 366.2907 -408.71908 0 5900 -408.71973 -408.71973 -2.2094971 -0.96213696 -6.0873679 0.42101344 -408.71973 0 6000 -408.71974 -408.71974 -0.19798593 -1.2949565 -0.77146517 1.4724639 -408.71974 0 6100 -408.71975 -408.71975 -0.036496068 -0.086410073 -0.080175306 0.057097177 -408.71975 0 6200 -408.71975 -408.71975 0.0060537812 0.020503775 -0.010276308 0.007933877 -408.71975 0 6300 -408.71975 -408.71975 9.7831217e-07 1.8648017e-05 2.5679212e-05 -4.1392292e-05 -408.71975 0 6400 -408.71975 -408.71975 -7.7192698e-09 -6.5159184e-09 -1.5723263e-08 -9.186285e-10 -408.71975 0 6500 -408.71975 -408.71975 -9.4526615e-11 1.8567006e-10 6.7216512e-11 -5.3646641e-10 -408.71975 0 6519 -408.71975 -408.71975 -1.5987928e-09 -1.2691027e-09 -1.6013925e-09 -1.9258831e-09 -408.71975 0 Loop time of 1.46114 on 1 procs for 678 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.719076215 -408.719745339 -408.719745339 Force two-norm initial, final = 0.453388 2.6782e-12 Force max component initial, final = 0.313222 1.64672e-12 Final line search alpha, max atom move = 1 1.64672e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 86.36 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 1.29 Comm | 0.037185 | 0.037185 | 0.037185 | 0.0 | 2.54 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.05 Other | | 0.1424 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6519 -408.69315 -408.69315 101.03403 -188.90658 197.26952 294.73914 -408.69315 0 6600 -408.69357 -408.69357 3.0315892 11.2522 -10.793495 8.6360622 -408.69357 0 6700 -408.69357 -408.69357 0.014381934 -0.070007517 -0.053972273 0.16712559 -408.69357 0 6800 -408.69357 -408.69357 0.12047323 0.12127314 0.22756122 0.012585333 -408.69357 0 6900 -408.69357 -408.69357 0.004664069 0.0054756674 0.0038975121 0.0046190273 -408.69357 0 6979 -408.69357 -408.69357 -3.3447616e-05 0.00026355416 -0.00011344188 -0.00025045514 -408.69357 0 Loop time of 1.12704 on 1 procs for 460 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 = -408.693146695 -408.693574592 -408.693574592 Force two-norm initial, final = 0.352689 3.26656e-07 Force max component initial, final = 0.252061 2.25444e-07 Final line search alpha, max atom move = 1 2.25444e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96966 | 0.96966 | 0.96966 | 0.0 | 86.04 Neigh | 0.057853 | 0.057853 | 0.057853 | 0.0 | 5.13 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 1.59 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.05 Other | | 0.08103 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6979 -408.67607 -408.67607 67.225947 -117.96903 124.83648 194.81039 -408.67607 0 7000 -408.67623 -408.67623 2.4025783 2.3418539 3.0372551 1.8286258 -408.67623 0 7100 -408.67625 -408.67625 2.2200965 3.2625959 0.52590666 2.8717869 -408.67625 0 7200 -408.67625 -408.67625 0.98768217 1.0384761 1.3290793 0.59549115 -408.67625 0 7300 -408.67625 -408.67625 1.0927712 0.85690782 1.8151677 0.60623811 -408.67625 0 7400 -408.67625 -408.67625 -0.074819615 -0.15531584 -0.0099735545 -0.059169455 -408.67625 0 7500 -408.67625 -408.67625 -0.004743406 -0.032859158 -0.0010394423 0.019668383 -408.67625 0 7600 -408.67625 -408.67625 -0.00091543105 -0.0013927021 7.6053438e-05 -0.0014296445 -408.67625 0 7660 -408.67625 -408.67625 -6.9807815e-06 3.4767563e-05 2.2649794e-06 -5.7974887e-05 -408.67625 0 Loop time of 1.02973 on 1 procs for 681 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 = -408.676065617 -408.676251995 -408.676251995 Force two-norm initial, final = 0.228214 1.00412e-07 Force max component initial, final = 0.166615 4.95819e-08 Final line search alpha, max atom move = 1 4.95819e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89152 | 0.89152 | 0.89152 | 0.0 | 86.58 Neigh | 0.013556 | 0.013556 | 0.013556 | 0.0 | 1.32 Comm | 0.035259 | 0.035259 | 0.035259 | 0.0 | 3.42 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.07 Other | | 0.08851 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7660 -408.67036 -408.67036 20.400168 -50.192981 41.645942 69.747543 -408.67036 0 7700 -408.67038 -408.67038 -1.0628448 -0.75638469 0.92813588 -3.3602855 -408.67038 0 7800 -408.67038 -408.67038 -0.014808463 -0.014264443 -0.085638025 0.055477079 -408.67038 0 7900 -408.67038 -408.67038 0.098355866 0.11191821 0.098918256 0.084231136 -408.67038 0 8000 -408.67038 -408.67038 0.0075203258 0.01360545 0.0088161028 0.00013942459 -408.67038 0 8100 -408.67038 -408.67038 -9.8608626e-06 -1.7871512e-06 -1.9962662e-05 -7.8327745e-06 -408.67038 0 8200 -408.67038 -408.67038 3.6987763e-08 1.4940417e-07 9.9255494e-08 -1.3769637e-07 -408.67038 0 8284 -408.67038 -408.67038 -2.4682448e-09 -5.6416662e-09 -3.7361008e-10 -1.389458e-09 -408.67038 0 Loop time of 1.18622 on 1 procs for 624 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 = -408.670356373 -408.670383742 -408.670383742 Force two-norm initial, final = 0.0842355 5.25062e-12 Force max component initial, final = 0.0596557 4.82563e-12 Final line search alpha, max atom move = 1 4.82563e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 89.40 Neigh | 0.008142 | 0.008142 | 0.008142 | 0.0 | 0.69 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 3.29 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.07768 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8284 -408.67427 -408.67427 -14.251599 25.9006 -24.78852 -43.866876 -408.67427 0 8300 -408.67428 -408.67428 2.3561466 5.9976232 -2.468542 3.5393585 -408.67428 0 8400 -408.67428 -408.67428 0.97320412 1.7171893 -0.50813578 1.7105589 -408.67428 0 8500 -408.67428 -408.67428 -0.26221025 -0.58620042 -0.20010169 -0.00032862323 -408.67428 0 8600 -408.67428 -408.67428 -0.14973554 -0.27863185 -0.046640782 -0.12393398 -408.67428 0 8700 -408.67428 -408.67428 0.00098725084 0.0023757014 0.00079875778 -0.00021270666 -408.67428 0 8800 -408.67428 -408.67428 1.3931809e-05 1.0736898e-05 7.3273969e-06 2.3731132e-05 -408.67428 0 8900 -408.67428 -408.67428 -6.0809335e-08 -7.6358842e-08 -6.3342868e-08 -4.2726295e-08 -408.67428 0 8942 -408.67428 -408.67428 -1.7885735e-09 -8.9297908e-10 -1.3350399e-09 -3.1377017e-09 -408.67428 0 Loop time of 1.3767 on 1 procs for 658 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 = -408.67426983 -408.674278782 -408.674278782 Force two-norm initial, final = 0.0497404 3.30332e-12 Force max component initial, final = 0.0375204 2.68378e-12 Final line search alpha, max atom move = 1 2.68378e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 91.80 Neigh | 0.00387 | 0.00387 | 0.00387 | 0.0 | 0.28 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 1.60 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.08611 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8942 -408.68861 -408.68861 -54.125419 96.646175 -98.142468 -160.87996 -408.68861 0 9000 -408.68873 -408.68873 -11.527194 -11.575815 -4.7772621 -18.228504 -408.68873 0 9100 -408.68874 -408.68874 -2.9966532 -3.7147863 -2.1160687 -3.1591047 -408.68874 0 9200 -408.68874 -408.68874 0.077888328 0.041064325 0.083244694 0.10935596 -408.68874 0 9300 -408.68874 -408.68874 0.0015299708 -0.019480214 0.027828288 -0.0037581612 -408.68874 0 9400 -408.68874 -408.68874 -7.5763006e-07 -8.936772e-07 2.5101496e-06 -3.8893626e-06 -408.68874 0 9479 -408.68874 -408.68874 -1.9294051e-09 -3.2111621e-08 5.4454382e-09 2.0877968e-08 -408.68874 0 Loop time of 1.20505 on 1 procs for 537 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 = -408.688612085 -408.688738553 -408.688738553 Force two-norm initial, final = 0.186044 4.66235e-11 Force max component initial, final = 0.137603 2.74622e-11 Final line search alpha, max atom move = 1 2.74622e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 85.27 Neigh | 0.030378 | 0.030378 | 0.030378 | 0.0 | 2.52 Comm | 0.044469 | 0.044469 | 0.044469 | 0.0 | 3.69 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.1019 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 45 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 : 9479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9479 -408.71226 -408.71226 -88.906671 164.95712 -168.52766 -263.14947 -408.71226 0 9500 -408.71256 -408.71256 -4.9354266 23.17146 -1.0361389 -36.941601 -408.71256 0 9600 -408.71261 -408.71261 -1.9064598 -0.96367424 -2.7825985 -1.9731067 -408.71261 0 9700 -408.71261 -408.71261 -0.52959852 -1.8436973 -0.32846211 0.58336382 -408.71261 0 9800 -408.71261 -408.71261 -0.0074128902 0.17928142 -0.096093156 -0.10542693 -408.71261 0 9900 -408.71261 -408.71261 0.012930349 0.0060264715 0.036188674 -0.003424098 -408.71261 0 10000 -408.71261 -408.71261 8.6674566e-05 1.8332435e-05 0.000133796 0.00010789526 -408.71261 0 10100 -408.71261 -408.71261 1.1759786e-07 1.6324793e-07 3.7712875e-07 -1.8758311e-07 -408.71261 0 10197 -408.71261 -408.71261 3.858328e-09 3.3093488e-09 2.813392e-09 5.4522431e-09 -408.71261 0 Loop time of 1.05735 on 1 procs for 718 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 = -408.712264495 -408.712610109 -408.712610109 Force two-norm initial, final = 0.310174 1.24206e-11 Force max component initial, final = 0.225066 4.66346e-12 Final line search alpha, max atom move = 1 4.66346e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8907 | 0.8907 | 0.8907 | 0.0 | 84.24 Neigh | 0.028975 | 0.028975 | 0.028975 | 0.0 | 2.74 Comm | 0.041883 | 0.041883 | 0.041883 | 0.0 | 3.96 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.09485 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 10197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10197 -408.74338 -408.74338 -116.27788 225.76218 -234.08702 -340.5088 -408.74338 0 10200 -408.74347 -408.74347 42.943899 -83.983057 146.97518 65.839573 -408.74347 0 10300 -408.74396 -408.74396 2.7936729 10.032389 0.10030052 -1.7516711 -408.74396 0 10400 -408.74397 -408.74397 -0.32218591 -0.57874098 0.36589327 -0.75371003 -408.74397 0 10500 -408.74397 -408.74397 -0.15199225 -0.3735025 -0.64781239 0.56533812 -408.74397 0 10600 -408.74397 -408.74397 0.22945935 0.10808352 0.3361479 0.24414662 -408.74397 0 10700 -408.74397 -408.74397 0.0015717422 0.00076327685 0.0022531197 0.0016988301 -408.74397 0 10800 -408.74397 -408.74397 5.6111638e-07 -1.7324618e-06 7.3172029e-08 3.342639e-06 -408.74397 0 10844 -408.74397 -408.74397 5.7729947e-07 5.4182104e-07 6.2148999e-07 5.6858737e-07 -408.74397 0 Loop time of 1.28604 on 1 procs for 647 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.743375986 -408.743967555 -408.743967555 Force two-norm initial, final = 0.412801 9.7849e-10 Force max component initial, final = 0.291209 5.31525e-10 Final line search alpha, max atom move = 1 5.31525e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 88.97 Neigh | 0.029185 | 0.029185 | 0.029185 | 0.0 | 2.27 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 1.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.06 Other | | 0.08771 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 10844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10844 -408.77836 -408.77836 -128.52888 287.00005 -292.34994 -380.23676 -408.77836 0 10900 -408.77909 -408.77909 49.251977 58.411835 46.860165 42.483931 -408.77909 0 11000 -408.77912 -408.77912 0.66260691 1.1613989 1.9716426 -1.1452208 -408.77912 0 11100 -408.77912 -408.77912 0.67245196 0.29431119 1.3805119 0.34253274 -408.77912 0 11200 -408.77912 -408.77912 0.99963188 2.0855157 0.36605789 0.5473221 -408.77912 0 11290 -408.77912 -408.77912 -0.028076877 -0.095679756 -0.099443599 0.11089272 -408.77912 0 Loop time of 0.932713 on 1 procs for 446 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 = -408.778360738 -408.77912149 -408.77912149 Force two-norm initial, final = 0.488727 0.000155181 Force max component initial, final = 0.325156 9.48379e-05 Final line search alpha, max atom move = 1 9.48379e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82013 | 0.82013 | 0.82013 | 0.0 | 87.93 Neigh | 0.043304 | 0.043304 | 0.043304 | 0.0 | 4.64 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 1.90 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.05094 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 11290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11290 -408.81289 -408.81289 -125.04111 335.77202 -340.02645 -370.86889 -408.81289 0 11300 -408.81344 -408.81344 -11.765663 22.256095 -48.322579 -9.2305032 -408.81344 0 11400 -408.81364 -408.81364 -5.8396725 -8.9019595 -9.5457269 0.92866887 -408.81364 0 11500 -408.81364 -408.81364 -2.8609023 -5.5692384 -2.2944678 -0.71900076 -408.81364 0 11600 -408.81364 -408.81364 -2.0771591 -2.4369654 -1.3144706 -2.4800412 -408.81364 0 11700 -408.81365 -408.81365 0.013018631 -0.19135752 -1.173936 1.4043494 -408.81365 0 11800 -408.81365 -408.81365 0.057089867 0.05647308 0.044341769 0.070454753 -408.81365 0 11900 -408.81365 -408.81365 0.00036294928 0.00087361278 -2.8460123e-05 0.00024369519 -408.81365 0 12000 -408.81365 -408.81365 0.00052817492 0.00060853414 0.00026791846 0.00070807217 -408.81365 0 12100 -408.81365 -408.81365 9.4448443e-09 -2.310942e-06 -2.2145003e-06 4.5537768e-06 -408.81365 0 12192 -408.81365 -408.81365 -1.4686706e-08 -1.3304974e-08 -1.719352e-08 -1.3561624e-08 -408.81365 0 Loop time of 1.64865 on 1 procs for 902 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 = -408.812888524 -408.813646812 -408.813646812 Force two-norm initial, final = 0.526811 2.57042e-11 Force max component initial, final = 0.317114 1.47033e-11 Final line search alpha, max atom move = 1 1.47033e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 88.97 Neigh | 0.021409 | 0.021409 | 0.021409 | 0.0 | 1.30 Comm | 0.031067 | 0.031067 | 0.031067 | 0.0 | 1.88 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.06 Other | | 0.1282 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 12192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12192 -408.84115 -408.84115 -100.76264 370.93972 -372.65421 -300.57344 -408.84115 0 12200 -408.84158 -408.84158 21.364815 16.75748 25.750572 21.586394 -408.84158 0 12300 -408.84247 -408.84247 0.31919471 0.66141876 0.39143442 -0.09526906 -408.84247 0 12400 -408.84248 -408.84248 -0.098873951 0.025893998 0.035889597 -0.35840545 -408.84248 0 12500 -408.84248 -408.84248 -0.21570776 -0.21286833 -0.12243146 -0.31182349 -408.84248 0 12600 -408.84248 -408.84248 0.0020424035 0.007523175 -0.0063076711 0.0049117066 -408.84248 0 12676 -408.84248 -408.84248 9.5976189e-05 0.00037304461 0.00016334395 -0.00024845999 -408.84248 0 Loop time of 0.961307 on 1 procs for 484 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 = -408.841154576 -408.842475871 -408.842475871 Force two-norm initial, final = 0.5242 4.42635e-07 Force max component initial, final = 0.318611 3.18808e-07 Final line search alpha, max atom move = 1 3.18808e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80871 | 0.80871 | 0.80871 | 0.0 | 84.13 Neigh | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.21 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 1.76 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.05 Other | | 0.1138 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 12676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12676 -408.85701 -408.85701 -51.896946 389.97046 -384.52027 -161.14103 -408.85701 0 12700 -408.85724 -408.85724 47.132141 52.972846 22.174724 66.248853 -408.85724 0 12800 -408.85725 -408.85725 1.4707696 1.5440608 2.4300369 0.43821126 -408.85725 0 12900 -408.85725 -408.85725 1.4554825 2.1920233 1.9226217 0.25180256 -408.85725 0 13000 -408.85725 -408.85725 0.76727963 1.6086161 0.26466556 0.42855722 -408.85725 0 13100 -408.85725 -408.85725 0.37490385 0.20447694 0.58405797 0.33617664 -408.85725 0 13200 -408.85725 -408.85725 -0.037065649 -0.15877518 0.03387277 0.013705464 -408.85725 0 13300 -408.85725 -408.85725 -0.0015726368 0.00072280566 -0.0042147109 -0.0012260051 -408.85725 0 13333 -408.85725 -408.85725 -0.0070374957 -0.0052542646 0.0053991397 -0.021257362 -408.85725 0 Loop time of 1.47987 on 1 procs for 657 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 = -408.857008479 -408.857250485 -408.857250485 Force two-norm initial, final = 0.490012 2.01787e-05 Force max component initial, final = 0.33339 1.8174e-05 Final line search alpha, max atom move = 1 1.8174e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 84.57 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 0.79 Comm | 0.023116 | 0.023116 | 0.023116 | 0.0 | 1.56 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.016392 | 0.016392 | 0.016392 | 0.0 | 1.11 Other | | 0.1769 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 13333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13333 -408.85289 -408.85289 15.858484 377.849 -377.58504 47.311492 -408.85289 0 13400 -408.853 -408.853 0.61953267 3.3332332 0.7610832 -2.2357184 -408.853 0 13500 -408.853 -408.853 0.17070423 0.069321591 0.20791043 0.23488067 -408.853 0 13544 -408.853 -408.853 -0.00057875983 -0.0048266301 -0.00073161542 0.003821966 -408.853 0 Loop time of 0.560653 on 1 procs for 211 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 = -408.852886442 -408.85300392 -408.85300392 Force two-norm initial, final = 0.458623 1.13982e-05 Force max component initial, final = 0.323015 4.1249e-06 Final line search alpha, max atom move = 1 4.1249e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46114 | 0.46114 | 0.46114 | 0.0 | 82.25 Neigh | 0.0048945 | 0.0048945 | 0.0048945 | 0.0 | 0.87 Comm | 0.039637 | 0.039637 | 0.039637 | 0.0 | 7.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.04 Other | | 0.05468 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13544 -408.82392 -408.82392 105.82182 343.78276 -343.86424 317.54693 -408.82392 0 13600 -408.82446 -408.82446 -22.093805 -52.4985 -33.712209 19.929293 -408.82446 0 13700 -408.82448 -408.82448 -0.74904562 0.88690256 -2.2902101 -0.84382933 -408.82448 0 13800 -408.82448 -408.82448 -0.52573252 -0.5769626 -0.27778947 -0.72244548 -408.82448 0 13900 -408.82448 -408.82448 0.092793161 -1.2137987 0.89292304 0.59925519 -408.82448 0 14000 -408.82448 -408.82448 0.0082655047 -0.0075941971 0.011355602 0.021035109 -408.82448 0 14100 -408.82448 -408.82448 -0.0002530899 0.001263752 0.0069094616 -0.0089324833 -408.82448 0 14200 -408.82448 -408.82448 -0.00721363 -0.0082900411 -0.006398869 -0.0069519797 -408.82448 0 14208 -408.82448 -408.82448 0.0014512392 0.0015095599 0.00069782314 0.0021463346 -408.82448 0 Loop time of 1.47993 on 1 procs for 664 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 = -408.823917563 -408.824480649 -408.824480649 Force two-norm initial, final = 0.503786 2.94358e-06 Force max component initial, final = 0.293966 1.83472e-06 Final line search alpha, max atom move = 1 1.83472e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 87.22 Neigh | 0.064391 | 0.064391 | 0.064391 | 0.0 | 4.35 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 1.64 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.05 Other | | 0.09957 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14208 -408.76929 -408.76929 198.94972 282.54574 -291.98845 606.29186 -408.76929 0 14300 -408.77106 -408.77106 9.4549137 10.166681 9.2958053 8.9022543 -408.77106 0 14400 -408.77108 -408.77108 0.82922428 -0.22809927 -0.0074435631 2.7232157 -408.77108 0 14500 -408.77108 -408.77108 0.47969932 -0.043757877 0.2970122 1.1858436 -408.77108 0 14600 -408.77108 -408.77108 0.0073875105 0.015333412 0.024011676 -0.017182556 -408.77108 0 14687 -408.77108 -408.77108 0.028638121 0.009528175 0.028222542 0.048163648 -408.77108 0 Loop time of 1.24528 on 1 procs for 479 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 = -408.76929068 -408.771080852 -408.771080852 Force two-norm initial, final = 0.645419 4.85745e-05 Force max component initial, final = 0.518351 4.11711e-05 Final line search alpha, max atom move = 1 4.11711e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 84.67 Neigh | 0.035435 | 0.035435 | 0.035435 | 0.0 | 2.85 Comm | 0.018287 | 0.018287 | 0.018287 | 0.0 | 1.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.04 Other | | 0.1366 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14687 -408.69104 -408.69104 290.46709 206.08863 -226.17774 891.49036 -408.69104 0 14700 -408.69405 -408.69405 59.376437 57.285208 74.895342 45.948761 -408.69405 0 14800 -408.69469 -408.69469 -4.0720927 -0.52596541 -0.67003839 -11.020274 -408.69469 0 14900 -408.6947 -408.6947 -1.1516501 -0.51178432 -0.13097562 -2.8121904 -408.6947 0 15000 -408.6947 -408.6947 -0.2169016 -0.09769079 -0.25463426 -0.29837974 -408.6947 0 15100 -408.6947 -408.6947 -0.046494307 -0.072943871 0.054166208 -0.12070526 -408.6947 0 15200 -408.6947 -408.6947 -4.1205984e-06 -4.4810799e-05 1.6949109e-05 1.5499895e-05 -408.6947 0 15300 -408.6947 -408.6947 -3.3833641e-08 -5.7934825e-08 1.0655243e-07 -1.5011853e-07 -408.6947 0 15334 -408.6947 -408.6947 -1.5792574e-08 1.1063124e-07 2.3179072e-08 -1.8118803e-07 -408.6947 0 Loop time of 1.1768 on 1 procs for 647 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 = -408.691036315 -408.694704555 -408.694704555 Force two-norm initial, final = 0.841135 2.18348e-10 Force max component initial, final = 0.762291 1.54896e-10 Final line search alpha, max atom move = 1 1.54896e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 86.84 Neigh | 0.047043 | 0.047043 | 0.047043 | 0.0 | 4.00 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 2.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.08308 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 15334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15334 -408.59515 -408.59515 365.28756 123.32741 -157.39466 1129.9299 -408.59515 0 15400 -408.60072 -408.60072 -8.4410783 -4.2258887 -23.065067 1.9677206 -408.60072 0 15500 -408.60082 -408.60082 2.614109 2.7557603 2.4931738 2.5933928 -408.60082 0 15600 -408.60082 -408.60082 -1.479418 -2.1258713 -0.90604296 -1.4063398 -408.60082 0 15700 -408.60082 -408.60082 -0.44029401 -2.552929 1.2832996 -0.051252633 -408.60082 0 15800 -408.60082 -408.60082 -0.33333084 -0.35125386 -0.70307531 0.054336659 -408.60082 0 15900 -408.60082 -408.60082 -0.00076841302 -0.0024965552 0.0057879146 -0.0055965984 -408.60082 0 16000 -408.60082 -408.60082 -8.5812568e-06 -1.8577911e-05 -1.7994204e-05 1.0828344e-05 -408.60082 0 16100 -408.60082 -408.60082 -4.7843002e-09 -8.0245527e-08 1.4372652e-07 -7.7833896e-08 -408.60082 0 16121 -408.60082 -408.60082 -6.2639624e-08 -4.4775654e-08 -1.0495642e-07 -3.8186794e-08 -408.60082 0 Loop time of 1.90513 on 1 procs for 787 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 = -408.595148655 -408.600819091 -408.600819091 Force two-norm initial, final = 1.02682 1.08209e-10 Force max component initial, final = 0.966381 8.98024e-11 Final line search alpha, max atom move = 1 8.98024e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 84.11 Neigh | 0.080989 | 0.080989 | 0.080989 | 0.0 | 4.25 Comm | 0.041545 | 0.041545 | 0.041545 | 0.0 | 2.18 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.1791 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16121 -408.48921 -408.48921 415.77415 45.685776 -94.221193 1295.8579 -408.48921 0 16200 -408.49635 -408.49635 -2.8596128 1.0199878 -7.7574343 -1.841392 -408.49635 0 16300 -408.49642 -408.49642 -1.7985801 -1.3646374 -1.9700984 -2.0610044 -408.49642 0 16400 -408.49643 -408.49643 -0.003895685 0.11559239 -0.043370463 -0.083908979 -408.49643 0 16500 -408.49643 -408.49643 0.0014675511 -0.027368539 0.042432197 -0.010661005 -408.49643 0 16600 -408.49643 -408.49643 -6.391541e-05 -0.0010711253 -0.00090861979 0.0017879988 -408.49643 0 16645 -408.49643 -408.49643 4.1454957e-06 -4.2017023e-06 4.1179238e-06 1.2520266e-05 -408.49643 0 Loop time of 1.09892 on 1 procs for 524 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 = -408.489211913 -408.496426591 -408.496426591 Force two-norm initial, final = 1.16361 1.35582e-08 Force max component initial, final = 1.1086 1.07084e-08 Final line search alpha, max atom move = 1 1.07084e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93888 | 0.93888 | 0.93888 | 0.0 | 85.44 Neigh | 0.052988 | 0.052988 | 0.052988 | 0.0 | 4.82 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 1.92 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.08527 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 16645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16645 -408.3792 -408.3792 447.97502 -17.355934 -33.900186 1395.1812 -408.3792 0 16700 -408.38704 -408.38704 15.170724 26.836946 5.2854994 13.389728 -408.38704 0 16800 -408.38723 -408.38723 3.9766934 1.4204571 3.3538966 7.1557265 -408.38723 0 16900 -408.38723 -408.38723 -0.89018415 -1.9123538 -0.16112539 -0.59707321 -408.38723 0 17000 -408.38723 -408.38723 -0.30697208 -0.50070098 -0.0092892056 -0.41092604 -408.38723 0 17100 -408.38723 -408.38723 0.15711453 0.53075888 0.16743365 -0.22684894 -408.38723 0 17116 -408.38723 -408.38723 0.13692964 0.20049405 0.12663018 0.083664702 -408.38723 0 Loop time of 1.03221 on 1 procs for 471 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 = -408.379199743 -408.387228995 -408.387228995 Force two-norm initial, final = 1.24742 0.000234919 Force max component initial, final = 1.19397 0.00017168 Final line search alpha, max atom move = 1 0.00017168 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81552 | 0.81552 | 0.81552 | 0.0 | 79.01 Neigh | 0.10148 | 0.10148 | 0.10148 | 0.0 | 9.83 Comm | 0.019245 | 0.019245 | 0.019245 | 0.0 | 1.86 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.09532 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17116 -408.27346 -408.27346 441.28954 -60.647922 -3.5042681 1388.0208 -408.27346 0 17200 -408.28129 -408.28129 -7.1586284 12.227451 -13.025622 -20.677715 -408.28129 0 17300 -408.28132 -408.28132 -4.6685523 -6.5622609 -1.3772716 -6.0661244 -408.28132 0 17400 -408.28133 -408.28133 -0.10853904 -0.429066 0.2894888 -0.18603991 -408.28133 0 17500 -408.28133 -408.28133 -0.025923914 -0.13665972 0.23240077 -0.17351279 -408.28133 0 17600 -408.28133 -408.28133 0.00030152973 -0.0012648534 -0.0004643231 0.0026337657 -408.28133 0 17700 -408.28133 -408.28133 -4.5347963e-07 -1.3515059e-06 3.0576876e-06 -3.0666206e-06 -408.28133 0 17800 -408.28133 -408.28133 4.5010395e-08 -3.4900581e-07 3.0427148e-07 1.7976552e-07 -408.28133 0 17831 -408.28133 -408.28133 1.3376523e-09 9.9697769e-09 -9.0535565e-09 3.0967364e-09 -408.28133 0 Loop time of 1.32534 on 1 procs for 715 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 = -408.273461994 -408.281326002 -408.281326002 Force two-norm initial, final = 1.24139 1.69888e-11 Force max component initial, final = 1.18829 8.54026e-12 Final line search alpha, max atom move = 1 8.54026e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 85.17 Neigh | 0.066409 | 0.066409 | 0.066409 | 0.0 | 5.01 Comm | 0.038279 | 0.038279 | 0.038279 | 0.0 | 2.89 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.09088 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 17831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17831 -408.17504 -408.17504 420.63199 -92.347578 26.253378 1327.9902 -408.17504 0 17900 -408.18205 -408.18205 -7.4058904 -17.804219 -12.430859 8.0174068 -408.18205 0 18000 -408.18214 -408.18214 -1.2172704 -10.093426 5.3008857 1.1407293 -408.18214 0 18100 -408.18214 -408.18214 -0.19774144 -0.62467238 0.29024415 -0.25879609 -408.18214 0 18200 -408.18214 -408.18214 0.13997938 0.17439101 0.047485678 0.19806143 -408.18214 0 18300 -408.18214 -408.18214 0.0073752322 0.019925616 0.014241943 -0.012041863 -408.18214 0 18373 -408.18214 -408.18214 0.00059582172 0.00058177447 0.00049443668 0.000711254 -408.18214 0 Loop time of 1.14794 on 1 procs for 542 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 = -408.175035312 -408.182139175 -408.182139175 Force two-norm initial, final = 1.18871 1.01574e-06 Force max component initial, final = 1.13733 6.09042e-07 Final line search alpha, max atom move = 1 6.09042e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0106 | 1.0106 | 1.0106 | 0.0 | 88.03 Neigh | 0.041584 | 0.041584 | 0.041584 | 0.0 | 3.62 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 1.71 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.07554 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 18373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18373 -408.08695 -408.08695 383.64356 -107.90512 37.057709 1221.7781 -408.08695 0 18400 -408.09239 -408.09239 -17.860063 -42.428196 -15.128241 3.976249 -408.09239 0 18500 -408.09289 -408.09289 2.1516753 7.2953394 5.8885037 -6.7288171 -408.09289 0 18600 -408.0929 -408.0929 -0.8230269 -1.5698023 -0.98719358 0.087915153 -408.0929 0 18700 -408.0929 -408.0929 -0.72266252 -1.0762692 -0.19696362 -0.89475475 -408.0929 0 18800 -408.0929 -408.0929 -0.0022438054 0.0045197302 -0.03606485 0.024813704 -408.0929 0 18900 -408.0929 -408.0929 0.00078399073 0.00070708734 0.0038648922 -0.0022200073 -408.0929 0 19000 -408.0929 -408.0929 2.6308519e-06 1.3711934e-05 -4.054968e-05 3.4730302e-05 -408.0929 0 19100 -408.0929 -408.0929 -1.5295418e-07 4.5261896e-06 -3.6494096e-06 -1.3356425e-06 -408.0929 0 19149 -408.0929 -408.0929 -1.028492e-08 1.773321e-10 -1.152733e-10 -3.0916819e-08 -408.0929 0 Loop time of 1.48554 on 1 procs for 776 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 = -408.086946624 -408.092899188 -408.092899188 Force two-norm initial, final = 1.09458 3.43414e-11 Force max component initial, final = 1.04677 2.64849e-11 Final line search alpha, max atom move = 1 2.64849e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 85.57 Neigh | 0.045683 | 0.045683 | 0.045683 | 0.0 | 3.08 Comm | 0.047108 | 0.047108 | 0.047108 | 0.0 | 3.17 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.1205 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 19149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19149 -408.01034 -408.01034 339.23948 -108.8901 43.707869 1082.9007 -408.01034 0 19200 -408.01485 -408.01485 -60.852933 -6.9655651 -60.407918 -115.18532 -408.01485 0 19300 -408.01499 -408.01499 0.83068788 0.82511547 0.75415837 0.9127898 -408.01499 0 19400 -408.01499 -408.01499 -0.47813865 0.021572379 -1.0635616 -0.39242672 -408.01499 0 19500 -408.01499 -408.01499 -0.1865343 -0.046468996 -0.15368053 -0.35945337 -408.01499 0 19600 -408.01499 -408.01499 -0.046107223 -0.061348792 -0.086267571 0.0092946945 -408.01499 0 19700 -408.01499 -408.01499 0.0073594885 0.0089754194 0.0023047769 0.010798269 -408.01499 0 19800 -408.01499 -408.01499 -0.00034577845 -0.00035124407 -5.5895349e-05 -0.00063019594 -408.01499 0 19812 -408.01499 -408.01499 -0.00072744961 -0.00038099611 -0.00098373713 -0.00081761557 -408.01499 0 Loop time of 1.12047 on 1 procs for 663 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 = -408.010337751 -408.01499058 -408.01499058 Force two-norm initial, final = 0.970895 1.14966e-06 Force max component initial, final = 0.928128 8.43381e-07 Final line search alpha, max atom move = 1 8.43381e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93991 | 0.93991 | 0.93991 | 0.0 | 83.89 Neigh | 0.082468 | 0.082468 | 0.082468 | 0.0 | 7.36 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 2.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.07216 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 19812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19812 -407.94495 -407.94495 295.17046 -92.337781 48.710169 929.13898 -407.94495 0 19900 -407.94832 -407.94832 14.732486 33.395855 -3.0205424 13.822146 -407.94832 0 20000 -407.94835 -407.94835 0.3892006 -0.56196217 0.33545377 1.3941102 -407.94835 0 20100 -407.94835 -407.94835 -0.64209341 -1.6379328 -0.78782025 0.49947285 -407.94835 0 20200 -407.94835 -407.94835 -0.37544211 -0.71179523 -0.23079634 -0.18373476 -407.94835 0 20300 -407.94835 -407.94835 -0.067409925 -0.069560128 -0.046237883 -0.086431763 -407.94835 0 20400 -407.94835 -407.94835 -0.12770498 -0.018204222 -0.13854868 -0.22636204 -407.94835 0 20500 -407.94835 -407.94835 -0.092683381 0.012344565 -0.1235682 -0.16682651 -407.94835 0 20600 -407.94835 -407.94835 2.3064681e-06 8.1992047e-06 -4.5172647e-05 4.3892847e-05 -407.94835 0 20700 -407.94835 -407.94835 9.5012705e-08 1.0171716e-07 8.3676145e-08 9.9644809e-08 -407.94835 0 20800 -407.94835 -407.94835 -1.3741931e-08 -9.0059702e-09 -2.0103172e-08 -1.211665e-08 -407.94835 0 20838 -407.94835 -407.94835 1.5871412e-09 -4.6056416e-10 2.6902328e-09 2.5317549e-09 -407.94835 0 Loop time of 2.28411 on 1 procs for 1026 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.944946518 -407.948348896 -407.948348896 Force two-norm initial, final = 0.832661 4.48749e-12 Force max component initial, final = 0.79661 2.3071e-12 Final line search alpha, max atom move = 1 2.3071e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9516 | 1.9516 | 1.9516 | 0.0 | 85.44 Neigh | 0.047449 | 0.047449 | 0.047449 | 0.0 | 2.08 Comm | 0.093454 | 0.093454 | 0.093454 | 0.0 | 4.09 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.05 Other | | 0.1902 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 20838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20838 -407.89337 -407.89337 233.37313 -87.199628 39.174449 748.14457 -407.89337 0 20900 -407.89552 -407.89552 -72.59859 -46.254669 -85.686069 -85.855031 -407.89552 0 20940 -407.89557 -407.89557 2.0342925 -55.249187 26.267238 35.084826 -407.89557 0 Loop time of 0.350494 on 1 procs for 102 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.89337484 -407.895574241 -407.895574241 Force two-norm initial, final = 0.671565 0.0612536 Force max component initial, final = 0.641624 0.0473966 Final line search alpha, max atom move = 2.24813e-06 1.06554e-07 Iterations, force evaluations = 102 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21828 | 0.21828 | 0.21828 | 0.0 | 62.28 Neigh | 0.10059 | 0.10059 | 0.10059 | 0.0 | 28.70 Comm | 0.0067518 | 0.0067518 | 0.0067518 | 0.0 | 1.93 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Other | | 0.0247 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 20940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20940 -407.85323 -407.85323 186.42102 -123.54891 58.853911 623.95806 -407.85323 0 21000 -407.85451 -407.85451 -18.035595 -12.546282 -29.449816 -12.110686 -407.85451 0 21100 -407.85456 -407.85456 -0.60243326 -0.87812601 -1.234116 0.30494221 -407.85456 0 21200 -407.85456 -407.85456 -0.041569042 0.1231334 -0.87646992 0.6286294 -407.85456 0 21300 -407.85456 -407.85456 -0.010117579 -0.12607372 0.0092371628 0.086483821 -407.85456 0 21400 -407.85456 -407.85456 0.004157469 0.0063340455 0.0035199674 0.0026183941 -407.85456 0 21500 -407.85456 -407.85456 -3.8867084e-07 0.0004278384 3.837685e-05 -0.00046738126 -407.85456 0 21600 -407.85456 -407.85456 -3.8680384e-05 -5.948033e-05 -9.5903706e-06 -4.6970453e-05 -407.85456 0 21700 -407.85456 -407.85456 -2.0548339e-07 -2.2688251e-07 -1.8436932e-07 -2.0519833e-07 -407.85456 0 21800 -407.85456 -407.85456 4.666785e-09 1.4106057e-08 -2.8724481e-09 2.7667466e-09 -407.85456 0 21846 -407.85456 -407.85456 -2.2394477e-09 -6.4941368e-09 6.9464116e-10 -9.1884754e-10 -407.85456 0 Loop time of 1.61098 on 1 procs for 906 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 = -407.853232125 -407.854562885 -407.854562885 Force two-norm initial, final = 0.564339 5.94406e-12 Force max component initial, final = 0.53525 5.57261e-12 Final line search alpha, max atom move = 1 5.57261e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 86.74 Neigh | 0.033908 | 0.033908 | 0.033908 | 0.0 | 2.10 Comm | 0.048095 | 0.048095 | 0.048095 | 0.0 | 2.99 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1304 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 21846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21846 -407.82683 -407.82683 120.52724 -47.235909 22.461069 386.35655 -407.82683 0 21900 -407.82742 -407.82742 2.4157465 -1.0265424 32.725227 -24.451446 -407.82742 0 22000 -407.82744 -407.82744 1.6653588 1.6235783 0.50717721 2.8653208 -407.82744 0 22100 -407.82744 -407.82744 -0.16355434 -0.15128246 -0.11483133 -0.22454923 -407.82744 0 22200 -407.82744 -407.82744 -3.3025141e-05 -0.00044901144 0.00041989162 -6.9955601e-05 -407.82744 0 22300 -407.82744 -407.82744 1.3459928e-07 2.4991923e-07 2.2623737e-07 -7.2358753e-08 -407.82744 0 22400 -407.82744 -407.82744 1.1428147e-08 3.9213125e-09 1.9371113e-08 1.0992015e-08 -407.82744 0 22446 -407.82744 -407.82744 -3.8745944e-09 8.1041127e-10 -7.8647045e-09 -4.56949e-09 -407.82744 0 Loop time of 1.12596 on 1 procs for 600 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.826833428 -407.827435841 -407.827435841 Force two-norm initial, final = 0.346941 8.68401e-12 Force max component initial, final = 0.331493 6.74867e-12 Final line search alpha, max atom move = 1 6.74867e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95711 | 0.95711 | 0.95711 | 0.0 | 85.00 Neigh | 0.048408 | 0.048408 | 0.048408 | 0.0 | 4.30 Comm | 0.035146 | 0.035146 | 0.035146 | 0.0 | 3.12 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.08444 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 22446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22446 -407.81282 -407.81282 64.001265 -24.984147 11.933947 205.054 -407.81282 0 22500 -407.81299 -407.81299 -12.773035 -1.5393973 -35.556828 -1.2228798 -407.81299 0 22600 -407.81299 -407.81299 -0.13237213 -0.083088575 -0.1566676 -0.15736022 -407.81299 0 22700 -407.81299 -407.81299 -0.0020189028 -0.0026613552 -0.0021024674 -0.0012928857 -407.81299 0 22750 -407.81299 -407.81299 0.0017168439 0.0027455439 0.0014720861 0.00093290167 -407.81299 0 Loop time of 0.672331 on 1 procs for 304 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 = -407.812820323 -407.812991619 -407.812991619 Force two-norm initial, final = 0.184098 2.79473e-06 Force max component initial, final = 0.175959 2.35621e-06 Final line search alpha, max atom move = 1 2.35621e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50713 | 0.50713 | 0.50713 | 0.0 | 75.43 Neigh | 0.016408 | 0.016408 | 0.016408 | 0.0 | 2.44 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 4.11 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.05 Other | | 0.1208 | | | 17.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 22750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22750 -407.81117 -407.81117 8.0291352 -2.5095621 0.89573289 25.701235 -407.81117 0 22800 -407.81117 -407.81117 -0.36534367 0.065579179 -0.55804017 -0.60357003 -407.81117 0 22900 -407.81117 -407.81117 -0.25876731 0.13343168 -0.58693081 -0.32280281 -407.81117 0 23000 -407.81117 -407.81117 -0.037238918 -0.05235103 -0.038798475 -0.020567249 -407.81117 0 23100 -407.81117 -407.81117 -0.031302394 -0.064155717 -0.015687 -0.014064466 -407.81117 0 23200 -407.81117 -407.81117 -0.00062209896 -0.00043342436 -0.0005850354 -0.00084783711 -407.81117 0 23300 -407.81117 -407.81117 -7.2886733e-07 -7.1933057e-07 -6.8140206e-07 -7.8586936e-07 -407.81117 0 23322 -407.81117 -407.81117 -1.0711482e-08 2.7144326e-08 -1.0346816e-08 -4.8931956e-08 -407.81117 0 Loop time of 1.26209 on 1 procs for 572 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 = -407.811166396 -407.811169115 -407.811169115 Force two-norm initial, final = 0.0229935 6.97562e-11 Force max component initial, final = 0.0220561 4.1992e-11 Final line search alpha, max atom move = 1 4.1992e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 90.58 Neigh | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.09 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 2.47 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.08583 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 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 : 23322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23322 -407.82186 -407.82186 -47.092982 19.443522 -10.099929 -150.62254 -407.82186 0 23400 -407.82196 -407.82196 -5.0941138 -5.633189 1.6322847 -11.281437 -407.82196 0 23500 -407.82196 -407.82196 -0.33459074 -0.093609885 -0.043954403 -0.86620794 -407.82196 0 23600 -407.82196 -407.82196 -0.14782453 0.099586488 -0.19786072 -0.34519937 -407.82196 0 23700 -407.82196 -407.82196 -0.045779087 -0.042341723 -0.05793678 -0.037058757 -407.82196 0 23800 -407.82196 -407.82196 0.00041759055 -0.00014631653 0.00034509733 0.0010539908 -407.82196 0 23900 -407.82196 -407.82196 -1.0447604e-05 -1.4822111e-05 -2.1864258e-06 -1.4334275e-05 -407.82196 0 24000 -407.82196 -407.82196 -5.6443296e-07 -4.4033705e-07 -1.145992e-07 -1.1383626e-06 -407.82196 0 24014 -407.82196 -407.82196 -2.4529893e-08 -2.7254935e-08 -2.2204718e-08 -2.4130027e-08 -407.82196 0 Loop time of 1.21441 on 1 procs for 692 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 = -407.82186325 -407.821957846 -407.821957846 Force two-norm initial, final = 0.135397 4.48399e-11 Force max component initial, final = 0.129261 2.3388e-11 Final line search alpha, max atom move = 1 2.3388e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 87.12 Neigh | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.19 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 4.15 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.07849 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 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 : 24014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24014 -407.84496 -407.84496 -101.10112 40.218647 -20.522606 -322.99939 -407.84496 0 24100 -407.8454 -407.8454 -13.698486 2.9557995 -32.123471 -11.927788 -407.8454 0 24110 -407.84559 -407.84559 15.884635 2.2806621 17.388857 27.984385 -407.84559 0 Loop time of 0.173608 on 1 procs for 96 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.844961075 -407.845591912 -407.845591912 Force two-norm initial, final = 0.290152 0.028544 Force max component initial, final = 0.277177 0.0240149 Final line search alpha, max atom move = 7.62939e-06 1.83219e-07 Iterations, force evaluations = 96 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11873 | 0.11873 | 0.11873 | 0.0 | 68.39 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 14.47 Comm | 0.0086188 | 0.0086188 | 0.0086188 | 0.0 | 4.96 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.07 Other | | 0.02098 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24110 -407.88117 -407.88117 -140.39604 61.234306 -12.421777 -470.00064 -407.88117 0 24200 -407.88218 -407.88218 -6.7028417 -14.021322 -3.1841884 -2.9030149 -407.88218 0 24300 -407.88219 -407.88219 -0.66371201 -0.80707131 -0.53644929 -0.64761543 -407.88219 0 24400 -407.88219 -407.88219 -0.11368922 -0.085357483 -0.14205595 -0.11365422 -407.88219 0 24500 -407.88219 -407.88219 -0.49819622 -0.41802128 -0.56833254 -0.50823483 -407.88219 0 24600 -407.88219 -407.88219 0.00022559555 -0.0036232451 0.0004854964 0.0038145354 -407.88219 0 24700 -407.88219 -407.88219 -6.1789399e-08 5.9179404e-07 -7.8807255e-07 1.0910309e-08 -407.88219 0 24800 -407.88219 -407.88219 7.9140699e-08 2.2158892e-07 -4.9439275e-08 6.5272448e-08 -407.88219 0 24900 -407.88219 -407.88219 -2.5692406e-09 -3.6404094e-09 -7.4965599e-09 3.4292476e-09 -407.88219 0 24917 -407.88219 -407.88219 4.3156146e-09 6.1404128e-09 3.5525411e-09 3.2538899e-09 -407.88219 0 Loop time of 1.51308 on 1 procs for 807 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 = -407.881165304 -407.882190758 -407.882190758 Force two-norm initial, final = 0.423169 7.34874e-12 Force max component initial, final = 0.403273 5.26748e-12 Final line search alpha, max atom move = 1 5.26748e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 87.29 Neigh | 0.041296 | 0.041296 | 0.041296 | 0.0 | 2.73 Comm | 0.042226 | 0.042226 | 0.042226 | 0.0 | 2.79 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1077 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24917 -407.93017 -407.93017 -209.66443 67.467276 -37.851683 -658.60888 -407.93017 0 25000 -407.932 -407.932 -66.005573 -47.406688 -102.27189 -48.338139 -407.932 0 25100 -407.93204 -407.93204 -0.00042651098 0.3913911 -0.81338768 0.42071704 -407.93204 0 25200 -407.93204 -407.93204 0.49604449 0.86438039 1.2520251 -0.62827206 -407.93204 0 25300 -407.93204 -407.93204 0.29575012 0.28923997 0.22971524 0.36829514 -407.93204 0 25400 -407.93204 -407.93204 0.00075953334 0.0027548527 0.0011397216 -0.0016159742 -407.93204 0 25500 -407.93204 -407.93204 2.9079405e-05 3.6197591e-05 1.2106273e-05 3.893435e-05 -407.93204 0 25534 -407.93204 -407.93204 5.0551488e-06 4.804543e-06 6.6412607e-06 3.7196426e-06 -407.93204 0 Loop time of 1.64829 on 1 procs for 617 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 = -407.930170922 -407.932037152 -407.932037152 Force two-norm initial, final = 0.589946 9.67809e-09 Force max component initial, final = 0.565011 5.69629e-09 Final line search alpha, max atom move = 1 5.69629e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 82.47 Neigh | 0.11257 | 0.11257 | 0.11257 | 0.0 | 6.83 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 2.45 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.01669 | 0.01669 | 0.01669 | 0.0 | 1.01 Other | | 0.1192 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25534 -407.99108 -407.99108 -253.46884 86.647078 -42.25598 -804.79763 -407.99108 0 25600 -407.99384 -407.99384 4.7630973 43.483051 -42.388981 13.195222 -407.99384 0 25700 -407.99393 -407.99393 -0.22032684 6.2755263 0.3239799 -7.2604867 -407.99393 0 25800 -407.99393 -407.99393 1.9818899 4.9431075 1.2976085 -0.29504616 -407.99393 0 25900 -407.99393 -407.99393 0.50034629 0.39992322 0.44843582 0.65267983 -407.99393 0 26000 -407.99393 -407.99393 0.019258271 0.013174209 0.01656274 0.028037863 -407.99393 0 26100 -407.99393 -407.99393 -0.0096376446 -0.010951029 -0.0075165103 -0.010445395 -407.99393 0 26200 -407.99393 -407.99393 -0.00035898263 -0.00026940083 -0.00036192132 -0.00044562574 -407.99393 0 26275 -407.99393 -407.99393 -3.2499882e-07 -2.0808667e-07 1.2421849e-07 -8.9112828e-07 -407.99393 0 Loop time of 1.27808 on 1 procs for 741 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 = -407.991078459 -407.993933494 -407.993933494 Force two-norm initial, final = 0.721615 9.58963e-10 Force max component initial, final = 0.690262 7.6436e-10 Final line search alpha, max atom move = 1 7.6436e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 80.54 Neigh | 0.12093 | 0.12093 | 0.12093 | 0.0 | 9.46 Comm | 0.029982 | 0.029982 | 0.029982 | 0.0 | 2.35 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.07 Other | | 0.09678 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26275 -408.06471 -408.06471 -300.59047 86.620201 -43.685908 -944.70571 -408.06471 0 26300 -408.06836 -408.06836 6.3166123 -0.52091825 -1.201932 20.672687 -408.06836 0 26400 -408.06871 -408.06871 -8.7077319 -12.429835 -9.0617657 -4.6315951 -408.06871 0 26500 -408.06871 -408.06871 2.1148457 1.8003203 0.54551095 3.9987058 -408.06871 0 26600 -408.06872 -408.06872 0.27873421 0.010258143 0.070746469 0.75519802 -408.06872 0 26700 -408.06872 -408.06872 -0.0016266718 -0.041235043 0.0074221896 0.028932838 -408.06872 0 26800 -408.06872 -408.06872 -5.2192026e-05 0.0011107771 -0.0035394548 0.0022721015 -408.06872 0 26900 -408.06872 -408.06872 -3.5073785e-07 -9.4113034e-06 1.1811204e-05 -3.4521138e-06 -408.06872 0 27000 -408.06872 -408.06872 -9.6896515e-08 -2.2013464e-07 6.0133467e-08 -1.3068837e-07 -408.06872 0 27082 -408.06872 -408.06872 3.4353364e-08 7.9308797e-09 5.7591441e-08 3.7537773e-08 -408.06872 0 Loop time of 1.31985 on 1 procs for 807 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 = -408.064714356 -408.068716014 -408.068716014 Force two-norm initial, final = 0.845922 5.96764e-11 Force max component initial, final = 0.810032 4.93675e-11 Final line search alpha, max atom move = 1 4.93675e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 85.96 Neigh | 0.047574 | 0.047574 | 0.047574 | 0.0 | 3.60 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 2.36 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.1056 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 27082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27082 -408.14963 -408.14963 -337.32649 91.92087 -39.467921 -1064.4324 -408.14963 0 27100 -408.15412 -408.15412 -8.1963298 64.10293 23.919739 -112.61166 -408.15412 0 27200 -408.15479 -408.15479 -0.98102217 -15.047128 -14.672928 26.776989 -408.15479 0 27300 -408.1548 -408.1548 0.29154706 1.029992 -0.92069169 0.76534086 -408.1548 0 27400 -408.1548 -408.1548 0.10357052 0.03182457 0.16952869 0.10935829 -408.1548 0 27500 -408.1548 -408.1548 0.086983549 -0.20571513 0.18503747 0.28162831 -408.1548 0 27600 -408.1548 -408.1548 0.0001485533 0.00036241811 -4.6523743e-05 0.00012976554 -408.1548 0 27700 -408.1548 -408.1548 -5.7251279e-06 -6.1917931e-06 -5.7049623e-06 -5.2786284e-06 -408.1548 0 27800 -408.1548 -408.1548 1.0384061e-07 -1.4556893e-08 2.2056058e-07 1.0551816e-07 -408.1548 0 27900 -408.1548 -408.1548 -5.7919678e-09 -1.8873601e-08 3.6042722e-09 -2.1065744e-09 -408.1548 0 27933 -408.1548 -408.1548 2.5106105e-10 -7.8817282e-10 3.8275441e-10 1.1586015e-09 -408.1548 0 Loop time of 1.25282 on 1 procs for 851 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 = -408.149631469 -408.154804928 -408.154804928 Force two-norm initial, final = 0.952837 2.32296e-12 Force max component initial, final = 0.912392 9.93231e-13 Final line search alpha, max atom move = 1 9.93231e-13 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 85.86 Neigh | 0.045871 | 0.045871 | 0.045871 | 0.0 | 3.66 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 2.58 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.08 Other | | 0.09778 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 27933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27933 -408.2448 -408.2448 -368.49726 82.01061 -28.637183 -1158.8652 -408.2448 0 27961 -408.25084 -408.25084 67.190511 -25.242406 59.356249 167.45769 -408.25084 0 Loop time of 0.14787 on 1 procs for 28 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.244799026 -408.250835383 -408.250835383 Force two-norm initial, final = 1.03645 0.158618 Force max component initial, final = 0.99298 0.143515 Final line search alpha, max atom move = 3.92707e-07 5.63592e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12377 | 0.12377 | 0.12377 | 0.0 | 83.70 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 10.98 Comm | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Other | | 0.005087 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27961 -408.34728 -408.34728 -320.81052 34.17514 49.481458 -1046.0881 -408.34728 0 28000 -408.35391 -408.35391 -16.679377 -14.385806 -56.793544 21.141218 -408.35391 0 28100 -408.35531 -408.35531 2.4612815 2.5169026 2.3948048 2.4721372 -408.35531 0 28200 -408.35532 -408.35532 2.2173811 0.23341206 -0.48800916 6.9067404 -408.35532 0 28300 -408.35532 -408.35532 -0.40763155 -0.5641093 -0.2539992 -0.40478615 -408.35532 0 28400 -408.35532 -408.35532 -0.055973998 -0.0066635287 -0.1128293 -0.048429166 -408.35532 0 28500 -408.35532 -408.35532 0.00021142928 0.0011567778 0.00098277486 -0.0015052649 -408.35532 0 28600 -408.35532 -408.35532 -1.2746119e-06 -2.6964866e-05 1.9227869e-05 3.9131611e-06 -408.35532 0 28667 -408.35532 -408.35532 3.0151172e-07 2.6438403e-07 3.6518474e-07 2.749664e-07 -408.35532 0 Loop time of 1.73083 on 1 procs for 706 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 = -408.347283008 -408.355316509 -408.355316509 Force two-norm initial, final = 0.94119 5.30894e-10 Force max component initial, final = 0.895965 3.12674e-10 Final line search alpha, max atom move = 1 3.12674e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4284 | 1.4284 | 1.4284 | 0.0 | 82.52 Neigh | 0.11326 | 0.11326 | 0.11326 | 0.0 | 6.54 Comm | 0.073143 | 0.073143 | 0.073143 | 0.0 | 4.23 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.1151 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 123 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28667 -408.45556 -408.45556 -394.66575 24.245719 20.979435 -1229.2224 -408.45556 0 28700 -408.46229 -408.46229 112.45393 138.80446 25.937857 172.61947 -408.46229 0 28800 -408.46285 -408.46285 7.8979342 11.924054 4.5358997 7.2338486 -408.46285 0 28900 -408.46287 -408.46287 -0.77129169 -0.48008813 -0.3940611 -1.4397258 -408.46287 0 29000 -408.46287 -408.46287 -0.11425282 0.3371979 -0.023473504 -0.65648286 -408.46287 0 29100 -408.46287 -408.46287 -0.12703362 -0.15572036 -0.11716072 -0.10821979 -408.46287 0 29200 -408.46287 -408.46287 -0.18018637 -0.078662317 -0.23581333 -0.22608347 -408.46287 0 29204 -408.46287 -408.46287 -0.050501772 -0.14879291 0.10178951 -0.10450192 -408.46287 0 Loop time of 0.710153 on 1 procs for 537 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 = -408.455563272 -408.462872546 -408.462872546 Force two-norm initial, final = 1.09853 0.000189977 Force max component initial, final = 1.05246 0.000127321 Final line search alpha, max atom move = 1 0.000127321 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57412 | 0.57412 | 0.57412 | 0.0 | 80.84 Neigh | 0.059274 | 0.059274 | 0.059274 | 0.0 | 8.35 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 2.99 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.05481 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29204 -408.56179 -408.56179 -381.74445 -27.033949 63.974657 -1182.174 -408.56179 0 29300 -408.56861 -408.56861 8.8104602 4.9278912 19.574445 1.9290445 -408.56861 0 29400 -408.56867 -408.56867 -1.6835303 1.4347709 -1.5340365 -4.9513254 -408.56867 0 29500 -408.56867 -408.56867 0.061487082 -0.11770846 0.32315022 -0.020980507 -408.56867 0 29600 -408.56867 -408.56867 0.032368919 -0.053140994 -0.23288227 0.38313002 -408.56867 0 29699 -408.56867 -408.56867 -0.024381967 -0.014489187 -0.033025678 -0.025631035 -408.56867 0 Loop time of 0.99866 on 1 procs for 495 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 = -408.561785198 -408.568666852 -408.568666852 Force two-norm initial, final = 1.05875 3.8094e-05 Force max component initial, final = 1.0118 2.82546e-05 Final line search alpha, max atom move = 1 2.82546e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87266 | 0.87266 | 0.87266 | 0.0 | 87.38 Neigh | 0.048803 | 0.048803 | 0.048803 | 0.0 | 4.89 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 2.07 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.06 Other | | 0.05588 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 29699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29699 -408.6603 -408.6603 -347.00934 -92.401001 119.2287 -1067.8557 -408.6603 0 29700 -408.66056 -408.66056 308.40393 376.83958 471.11718 77.255025 -408.66056 0 29800 -408.66599 -408.66599 -7.2698347 5.0989022 -15.929248 -10.979158 -408.66599 0 29900 -408.66601 -408.66601 -1.3158697 -1.6687981 -1.4364759 -0.84233513 -408.66601 0 30000 -408.66601 -408.66601 -0.0079137576 0.013982125 -0.0045883573 -0.03313504 -408.66601 0 30100 -408.66601 -408.66601 0.0054615301 0.002199819 0.0083857824 0.0057989889 -408.66601 0 30200 -408.66601 -408.66601 -3.2080211e-06 -3.0576292e-06 -2.9198806e-06 -3.6465536e-06 -408.66601 0 30300 -408.66601 -408.66601 3.3225768e-08 7.5199996e-08 9.886806e-09 1.4590502e-08 -408.66601 0 30394 -408.66601 -408.66601 8.6109581e-10 -2.3189851e-10 5.0920854e-09 -2.2768994e-09 -408.66601 0 Loop time of 1.24636 on 1 procs for 695 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 = -408.660302945 -408.666006801 -408.666006801 Force two-norm initial, final = 0.964427 5.78473e-12 Force max component initial, final = 0.913638 4.35489e-12 Final line search alpha, max atom move = 1 4.35489e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 84.00 Neigh | 0.034118 | 0.034118 | 0.034118 | 0.0 | 2.74 Comm | 0.054096 | 0.054096 | 0.054096 | 0.0 | 4.34 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.1102 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 30394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30394 -408.74381 -408.74381 -289.72821 -168.02548 184.62582 -885.78497 -408.74381 0 30400 -408.74653 -408.74653 290.39368 473.02494 146.93841 251.2177 -408.74653 0 30500 -408.74777 -408.74777 12.379452 19.65773 -2.2316851 19.71231 -408.74777 0 30600 -408.74779 -408.74779 0.36391308 0.64374852 -0.14889805 0.59688877 -408.74779 0 30700 -408.74779 -408.74779 -0.082723044 -0.13345556 -0.08525129 -0.029462285 -408.74779 0 30800 -408.74779 -408.74779 0.011311852 0.0072369796 0.015423401 0.011275175 -408.74779 0 30900 -408.74779 -408.74779 -0.00024480536 -0.0001713053 -0.00014502445 -0.00041808634 -408.74779 0 30911 -408.74779 -408.74779 3.7777968e-08 0.00012433699 0.00015226687 -0.00027649052 -408.74779 0 Loop time of 0.957181 on 1 procs for 517 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 = -408.743811114 -408.747788577 -408.747788577 Force two-norm initial, final = 0.821744 2.91142e-07 Force max component initial, final = 0.757637 2.36543e-07 Final line search alpha, max atom move = 1 2.36543e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74315 | 0.74315 | 0.74315 | 0.0 | 77.64 Neigh | 0.1116 | 0.1116 | 0.1116 | 0.0 | 11.66 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 2.17 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.06 Other | | 0.08098 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 30911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30911 -408.8058 -408.8058 -213.13858 -245.76228 253.93386 -647.58731 -408.8058 0 31000 -408.80794 -408.80794 1.787412 -5.8862558 25.349249 -14.100757 -408.80794 0 31100 -408.80797 -408.80797 1.7359523 0.65406353 1.5120595 3.0417338 -408.80797 0 31200 -408.80797 -408.80797 0.11145969 0.13109332 0.18182044 0.021465299 -408.80797 0 31300 -408.80797 -408.80797 0.000110008 -0.0057176384 0.0053930734 0.00065458902 -408.80797 0 31400 -408.80797 -408.80797 8.966565e-08 8.5782152e-08 9.8629289e-08 8.4585509e-08 -408.80797 0 31500 -408.80797 -408.80797 -4.3928983e-10 2.1349134e-10 -4.7851633e-10 -1.0528445e-09 -408.80797 0 31522 -408.80797 -408.80797 -2.1015608e-09 -1.7717431e-09 -1.8554811e-09 -2.6774581e-09 -408.80797 0 Loop time of 0.893214 on 1 procs for 611 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.805801616 -408.807966723 -408.807966723 Force two-norm initial, final = 0.654539 3.75339e-12 Force max component initial, final = 0.553771 2.28997e-12 Final line search alpha, max atom move = 1 2.28997e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75084 | 0.75084 | 0.75084 | 0.0 | 84.06 Neigh | 0.041758 | 0.041758 | 0.041758 | 0.0 | 4.68 Comm | 0.034853 | 0.034853 | 0.034853 | 0.0 | 3.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.07 Other | | 0.06497 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 31522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31522 -408.84129 -408.84129 -118.29283 -301.64205 319.50594 -372.74238 -408.84129 0 31600 -408.84206 -408.84206 -1.1773116 3.4691295 -0.22386083 -6.7772034 -408.84206 0 31700 -408.84207 -408.84207 -0.068796293 0.076536398 -0.18285498 -0.10007029 -408.84207 0 31800 -408.84207 -408.84207 0.0058297605 -0.0060129243 0.0063080438 0.017194162 -408.84207 0 31900 -408.84207 -408.84207 8.3418987e-06 7.1609975e-06 9.4314683e-06 8.4332303e-06 -408.84207 0 31907 -408.84207 -408.84207 -2.9016293e-06 -3.8380429e-06 -1.1668471e-06 -3.699998e-06 -408.84207 0 Loop time of 0.51793 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 = -408.841286193 -408.842068223 -408.842068223 Force two-norm initial, final = 0.50317 9.61078e-09 Force max component initial, final = 0.318691 3.28187e-09 Final line search alpha, max atom move = 1 3.28187e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42563 | 0.42563 | 0.42563 | 0.0 | 82.18 Neigh | 0.034593 | 0.034593 | 0.034593 | 0.0 | 6.68 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 2.90 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.04217 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 31907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31907 -408.85266 -408.85266 -38.451121 -366.60308 366.31849 -115.06877 -408.85266 0 32000 -408.85282 -408.85282 -0.65396975 0.21836332 -2.0981385 -0.082134055 -408.85282 0 32100 -408.85282 -408.85282 -0.19681963 -0.077247831 -0.3832363 -0.12997476 -408.85282 0 32200 -408.85282 -408.85282 -0.049786235 -0.073485943 -0.053275822 -0.022596939 -408.85282 0 32268 -408.85282 -408.85282 0.013899924 -0.013006632 -0.021993519 0.076699923 -408.85282 0 Loop time of 0.462554 on 1 procs for 361 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 = -408.852656861 -408.852824064 -408.852824064 Force two-norm initial, final = 0.454935 7.13577e-05 Force max component initial, final = 0.313414 6.5574e-05 Final line search alpha, max atom move = 1 6.5574e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40336 | 0.40336 | 0.40336 | 0.0 | 87.20 Neigh | 0.0089931 | 0.0089931 | 0.0089931 | 0.0 | 1.94 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 2.63 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.08 Other | | 0.03759 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32268 -408.84923 -408.84923 13.109981 3.6729123 -3.3122991 38.96933 -408.84923 0 32300 -408.84924 -408.84924 0.45908349 0.38192829 0.63713808 0.3581841 -408.84924 0 32400 -408.84924 -408.84924 -0.044456941 -0.030124864 -0.051458637 -0.051787322 -408.84924 0 32500 -408.84924 -408.84924 -4.204763e-05 -0.00040732427 -0.00027631725 0.00055749862 -408.84924 0 32600 -408.84924 -408.84924 -1.1053271e-05 2.0485268e-05 -5.4487556e-06 -4.8196325e-05 -408.84924 0 32700 -408.84924 -408.84924 -4.1721635e-08 -5.3884269e-08 -8.1049764e-08 9.7691275e-09 -408.84924 0 32735 -408.84924 -408.84924 -4.4622981e-09 -1.2470369e-08 3.6769569e-09 -4.5934825e-09 -408.84924 0 Loop time of 0.697484 on 1 procs for 467 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.849233235 -408.849240795 -408.849240795 Force two-norm initial, final = 0.0352211 1.19763e-11 Force max component initial, final = 0.0333145 1.06609e-11 Final line search alpha, max atom move = 1 1.06609e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59198 | 0.59198 | 0.59198 | 0.0 | 84.87 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 3.18 Comm | 0.035368 | 0.035368 | 0.035368 | 0.0 | 5.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.07 Other | | 0.04733 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 32735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32735 -408.83835 -408.83835 39.228478 -390.31556 388.09082 119.91017 -408.83835 0 32800 -408.83853 -408.83853 -0.078209003 -0.73950978 -0.1943817 0.69926447 -408.83853 0 32900 -408.83853 -408.83853 -0.10686838 -0.20976733 -0.15030732 0.039469495 -408.83853 0 32963 -408.83853 -408.83853 0.043781289 0.045603079 0.026619936 0.05912085 -408.83853 0 Loop time of 0.256702 on 1 procs for 228 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838346916 -408.838528956 -408.838528956 Force two-norm initial, final = 0.482698 7.98034e-05 Force max component initial, final = 0.33368 5.05406e-05 Final line search alpha, max atom move = 1 5.05406e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22549 | 0.22549 | 0.22549 | 0.0 | 87.84 Neigh | 0.0028133 | 0.0028133 | 0.0028133 | 0.0 | 1.10 Comm | 0.0069726 | 0.0069726 | 0.0069726 | 0.0 | 2.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.10 Other | | 0.02113 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 32963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32963 -408.81305 -408.81305 91.857651 -388.92841 384.6128 279.88856 -408.81305 0 33000 -408.81351 -408.81351 -1.907609 4.8308081 -9.2540582 -1.2995767 -408.81351 0 33100 -408.81354 -408.81354 1.5688822 0.10896403 1.3025679 3.2951146 -408.81354 0 33200 -408.81354 -408.81354 0.0014714797 0.0025965872 -0.017177211 0.018995063 -408.81354 0 33300 -408.81354 -408.81354 -0.00061501299 -0.0018107514 0.0012910274 -0.001325315 -408.81354 0 33400 -408.81354 -408.81354 4.1171696e-06 4.2948795e-06 4.4246705e-06 3.6319589e-06 -408.81354 0 33500 -408.81354 -408.81354 1.7179361e-09 4.9589295e-09 -1.5661075e-08 1.5855954e-08 -408.81354 0 33600 -408.81354 -408.81354 -1.4842727e-10 6.0766247e-09 -6.4961772e-09 -2.5729301e-11 -408.81354 0 33605 -408.81354 -408.81354 3.241701e-09 -1.9138973e-10 1.7990138e-09 8.1174788e-09 -408.81354 0 Loop time of 0.867427 on 1 procs for 642 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 = -408.813049712 -408.813536154 -408.813536154 Force two-norm initial, final = 0.530882 7.40753e-12 Force max component initial, final = 0.332504 6.93929e-12 Final line search alpha, max atom move = 1 6.93929e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74738 | 0.74738 | 0.74738 | 0.0 | 86.16 Neigh | 0.011214 | 0.011214 | 0.011214 | 0.0 | 1.29 Comm | 0.044864 | 0.044864 | 0.044864 | 0.0 | 5.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.07 Other | | 0.06316 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 33605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33605 -408.78052 -408.78052 118.44003 -360.29491 356.04916 359.56585 -408.78052 0 33619 -408.78109 -408.78109 -34.735079 -71.072753 -22.26474 -10.867744 -408.78109 0 Loop time of 0.0526419 on 1 procs for 14 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.780515485 -408.781090363 -408.781090363 Force two-norm initial, final = 0.540641 0.0710908 Force max component initial, final = 0.308044 0.0607903 Final line search alpha, max atom move = 1.3323e-06 8.0991e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039469 | 0.039469 | 0.039469 | 0.0 | 74.98 Neigh | 0.0075669 | 0.0075669 | 0.0075669 | 0.0 | 14.37 Comm | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.003872 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33619 -408.74496 -408.74496 98.100695 -385.58415 298.53362 381.35262 -408.74496 0 33638 -408.74586 -408.74586 -140.79216 -236.68322 -77.02627 -108.66699 -408.74586 0 Loop time of 0.0520442 on 1 procs for 19 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.744960213 -408.74586144 -408.74586144 Force two-norm initial, final = 0.539681 0.233705 Force max component initial, final = 0.329702 0.202459 Final line search alpha, max atom move = 1.80615e-07 3.65671e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040612 | 0.040612 | 0.040612 | 0.0 | 78.03 Neigh | 0.0061562 | 0.0061562 | 0.0061562 | 0.0 | 11.83 Comm | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.003621 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 33638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33638 -408.71176 -408.71176 -12.494891 -489.77217 187.77742 264.51008 -408.71176 0 33700 -408.7132 -408.7132 -2.4314424 20.154971 -17.605878 -9.8434202 -408.7132 0 33800 -408.71337 -408.71337 -2.0701338 -1.9915181 -1.8398403 -2.3790429 -408.71337 0 33900 -408.71337 -408.71337 0.049200025 0.34741704 -0.34318938 0.14337242 -408.71337 0 34000 -408.71337 -408.71337 0.0022385324 -0.0050596197 -0.012729905 0.024505122 -408.71337 0 34100 -408.71337 -408.71337 1.1361809e-07 4.2902741e-07 -2.8439755e-07 1.9622441e-07 -408.71337 0 34153 -408.71337 -408.71337 -1.7009627e-08 3.1624134e-08 -1.3611482e-08 -6.9041534e-08 -408.71337 0 Loop time of 0.827808 on 1 procs for 515 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 = -408.711763666 -408.71337254 -408.71337254 Force two-norm initial, final = 0.515871 7.04539e-11 Force max component initial, final = 0.418862 5.90359e-11 Final line search alpha, max atom move = 1 5.90359e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62096 | 0.62096 | 0.62096 | 0.0 | 75.01 Neigh | 0.036543 | 0.036543 | 0.036543 | 0.0 | 4.41 Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 2.19 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.1516 | | | 18.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 34153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34153 -408.68686 -408.68686 100.74027 -185.83847 193.59574 294.46353 -408.68686 0 34200 -408.68727 -408.68727 2.5052069 -2.7231405 7.0355668 3.2031942 -408.68727 0 34300 -408.68728 -408.68728 -0.86769369 -1.9930066 -0.54274713 -0.067327348 -408.68728 0 34400 -408.68728 -408.68728 -2.2388741 -1.4580007 -2.5966287 -2.661993 -408.68728 0 34500 -408.68728 -408.68728 -0.24854198 -0.22886251 -0.51984061 0.0030771931 -408.68728 0 34600 -408.68728 -408.68728 -0.043702862 -0.2406473 0.11804386 -0.0085051365 -408.68728 0 34700 -408.68728 -408.68728 -0.0027872791 -0.0041438721 0.0012097188 -0.005427684 -408.68728 0 34800 -408.68728 -408.68728 -0.0011065661 -0.0037941949 0.0011981898 -0.00072369323 -408.68728 0 34900 -408.68728 -408.68728 4.4038295e-05 0.00082139236 -0.00062592185 -6.3355626e-05 -408.68728 0 35000 -408.68728 -408.68728 -2.0519081e-09 -2.675239e-08 -1.7295508e-07 1.9355175e-07 -408.68728 0 35095 -408.68728 -408.68728 -3.6854668e-09 -4.7894038e-09 -1.5554853e-09 -4.7115115e-09 -408.68728 0 Loop time of 1.26359 on 1 procs for 942 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.686855224 -408.687281096 -408.687281096 Force two-norm initial, final = 0.349806 6.35623e-12 Force max component initial, final = 0.251829 4.09691e-12 Final line search alpha, max atom move = 1 4.09691e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 87.45 Neigh | 0.02433 | 0.02433 | 0.02433 | 0.0 | 1.93 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 2.33 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.07 Other | | 0.1036 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35095 -408.66996 -408.66996 66.492777 -115.30112 121.69887 193.08058 -408.66996 0 35100 -408.67008 -408.67008 -198.6191 -268.8129 -198.8842 -128.1602 -408.67008 0 35200 -408.67015 -408.67015 1.585855 3.8608991 0.67029691 0.22636896 -408.67015 0 35300 -408.67015 -408.67015 1.2338184 2.1677006 0.36595751 1.1677972 -408.67015 0 35400 -408.67015 -408.67015 0.70641097 0.83194879 1.721608 -0.43432385 -408.67015 0 35500 -408.67015 -408.67015 -0.028499835 -0.05267955 -0.098377156 0.065557202 -408.67015 0 35600 -408.67015 -408.67015 -0.12057751 -0.16031602 -0.067983489 -0.13343303 -408.67015 0 35700 -408.67015 -408.67015 -0.010361674 0.0016880972 -0.03108582 -0.0016872985 -408.67015 0 35800 -408.67015 -408.67015 -1.3196937e-05 -0.00010238349 2.2703915e-05 4.0088766e-05 -408.67015 0 35813 -408.67015 -408.67015 -0.00027807788 -0.00037863475 -0.00015444526 -0.00030115364 -408.67015 0 Loop time of 1.23328 on 1 procs for 718 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 = -408.669964958 -408.670147629 -408.670147629 Force two-norm initial, final = 0.224767 4.78576e-07 Force max component initial, final = 0.165138 3.23885e-07 Final line search alpha, max atom move = 1 3.23885e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 88.73 Neigh | 0.011083 | 0.011083 | 0.011083 | 0.0 | 0.90 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 1.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1041 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 35813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35813 -408.66374 -408.66374 24.234431 -47.83193 47.720235 72.814989 -408.66374 0 35900 -408.66377 -408.66377 1.2542918 2.9627467 0.1534414 0.64668724 -408.66377 0 36000 -408.66377 -408.66377 0.42560637 0.21316373 0.3135348 0.75012058 -408.66377 0 36100 -408.66377 -408.66377 0.080664481 0.010671612 0.074366653 0.15695518 -408.66377 0 36200 -408.66377 -408.66377 0.00011147201 0.00069684883 0.00020217188 -0.00056460467 -408.66377 0 36300 -408.66377 -408.66377 1.0553585e-05 1.068011e-05 1.0437487e-05 1.0543157e-05 -408.66377 0 36396 -408.66377 -408.66377 4.5512163e-09 9.4374975e-09 4.2818756e-09 -6.5724203e-11 -408.66377 0 Loop time of 0.687726 on 1 procs for 583 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 = -408.663738333 -408.6637659 -408.6637659 Force two-norm initial, final = 0.0873527 2.12027e-11 Force max component initial, final = 0.0622804 8.07257e-12 Final line search alpha, max atom move = 1 8.07257e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60853 | 0.60853 | 0.60853 | 0.0 | 88.48 Neigh | 0.0037377 | 0.0037377 | 0.0037377 | 0.0 | 0.54 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.55 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.05724 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36396 -408.66794 -408.66794 -15.33172 27.538518 -26.371989 -47.161689 -408.66794 0 36400 -408.66794 -408.66794 -44.417318 -47.059704 -16.515182 -69.677067 -408.66794 0 36500 -408.66795 -408.66795 0.25859187 1.1186357 1.2160912 -1.5589513 -408.66795 0 36600 -408.66795 -408.66795 -0.79199698 -0.82734862 -0.55609623 -0.9925461 -408.66795 0 36700 -408.66795 -408.66795 -0.28745651 -0.38294792 -0.31802306 -0.16139856 -408.66795 0 36800 -408.66795 -408.66795 0.00027605729 0.001927563 0.00076556999 -0.0018649611 -408.66795 0 36900 -408.66795 -408.66795 4.3199885e-06 8.8315903e-05 -3.2926181e-05 -4.2429757e-05 -408.66795 0 37000 -408.66795 -408.66795 1.2146265e-07 1.3032181e-07 2.674188e-07 -3.335266e-08 -408.66795 0 37100 -408.66795 -408.66795 -2.0516668e-08 -2.5201474e-08 -1.0724527e-08 -2.5624003e-08 -408.66795 0 37177 -408.66795 -408.66795 3.212308e-09 3.1435951e-09 5.6433674e-10 5.9289922e-09 -408.66795 0 Loop time of 1.05774 on 1 procs for 781 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 = -408.667935568 -408.667945948 -408.667945948 Force two-norm initial, final = 0.0532683 8.65528e-12 Force max component initial, final = 0.0403393 5.07136e-12 Final line search alpha, max atom move = 1 5.07136e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94168 | 0.94168 | 0.94168 | 0.0 | 89.03 Neigh | 0.0037372 | 0.0037372 | 0.0037372 | 0.0 | 0.35 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 2.29 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.08 Other | | 0.0872 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37177 -408.68258 -408.68258 -55.292214 97.728421 -99.000072 -164.60499 -408.68258 0 37200 -408.6827 -408.6827 7.8710149 -16.838833 29.535371 10.916506 -408.6827 0 37300 -408.68271 -408.68271 -2.452011 -2.0055612 -4.4860387 -0.8644331 -408.68271 0 37400 -408.68271 -408.68271 -0.80068163 -2.5207815 -0.34955926 0.4682959 -408.68271 0 37500 -408.68271 -408.68271 -0.77966217 -0.20304731 -0.35703889 -1.7789003 -408.68271 0 37600 -408.68271 -408.68271 -0.047035584 0.26337147 -0.090905232 -0.31357299 -408.68271 0 37700 -408.68271 -408.68271 -0.026329544 -0.045417931 -0.013598691 -0.019972009 -408.68271 0 37800 -408.68271 -408.68271 -0.00046590932 0.001134877 -0.0038268237 0.0012942187 -408.68271 0 37885 -408.68271 -408.68271 1.5920799e-06 0.00048756642 -0.00077570682 0.00029291664 -408.68271 0 Loop time of 1.38269 on 1 procs for 708 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 = -408.682582206 -408.68271443 -408.68271443 Force two-norm initial, final = 0.189371 8.5848e-07 Force max component initial, final = 0.140792 6.63485e-07 Final line search alpha, max atom move = 1 6.63485e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 88.12 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 1.62 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 1.97 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1136 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 37885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37885 -408.70655 -408.70655 -90.104045 165.46667 -168.65266 -267.12615 -408.70655 0 37900 -408.70684 -408.70684 -35.738457 -16.379564 -60.807007 -30.0288 -408.70684 0 38000 -408.7069 -408.7069 -11.542001 1.6470755 -7.5762716 -28.696808 -408.7069 0 38100 -408.70691 -408.70691 0.34250073 1.2426253 -1.4239042 1.2087811 -408.70691 0 38200 -408.70691 -408.70691 0.20239543 0.27175189 1.1397195 -0.80428509 -408.70691 0 38300 -408.70691 -408.70691 -0.046483898 0.24721694 -0.040476423 -0.34619221 -408.70691 0 38400 -408.70691 -408.70691 4.4304918e-05 -0.0011215618 -0.0027622589 0.0040167355 -408.70691 0 38500 -408.70691 -408.70691 1.3314859e-06 7.5236335e-05 1.9414313e-05 -9.065619e-05 -408.70691 0 38600 -408.70691 -408.70691 -5.8703838e-08 2.1514581e-07 1.2832593e-07 -5.1958326e-07 -408.70691 0 38672 -408.70691 -408.70691 -5.4559249e-09 -7.4579325e-09 -7.0333384e-09 -1.8765039e-09 -408.70691 0 Loop time of 1.31468 on 1 procs for 787 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 = -408.706551182 -408.706906731 -408.706906731 Force two-norm initial, final = 0.313132 1.68207e-11 Force max component initial, final = 0.228471 6.37738e-12 Final line search alpha, max atom move = 1 6.37738e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 85.90 Neigh | 0.047117 | 0.047117 | 0.047117 | 0.0 | 3.58 Comm | 0.033689 | 0.033689 | 0.033689 | 0.0 | 2.56 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1034 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38672 -408.73837 -408.73837 -119.88183 225.65444 -237.81713 -347.48279 -408.73837 0 38700 -408.73891 -408.73891 -15.241802 -48.083194 -18.780687 21.138474 -408.73891 0 38800 -408.73898 -408.73898 -1.9097125 2.8493598 -5.0384811 -3.5400163 -408.73898 0 38900 -408.73898 -408.73898 0.70337664 -0.067250521 1.2866229 0.89075755 -408.73898 0 39000 -408.73898 -408.73898 0.011305294 0.20726967 -0.082358775 -0.090995013 -408.73898 0 39100 -408.73898 -408.73898 0.00201468 0.0013037633 -0.013359694 0.01809997 -408.73898 0 39200 -408.73898 -408.73898 -2.0156451e-05 0.00010582922 -0.00010304174 -6.3256831e-05 -408.73898 0 39300 -408.73898 -408.73898 -8.0778521e-09 -4.5426293e-08 -8.8650424e-08 1.0984316e-07 -408.73898 0 39347 -408.73898 -408.73898 6.0939468e-08 6.6119175e-08 7.4232889e-08 4.246634e-08 -408.73898 0 Loop time of 1.01551 on 1 procs for 675 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 = -408.738370888 -408.738981183 -408.738981183 Force two-norm initial, final = 0.418809 1.05595e-10 Force max component initial, final = 0.297178 6.34881e-11 Final line search alpha, max atom move = 1 6.34881e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84019 | 0.84019 | 0.84019 | 0.0 | 82.74 Neigh | 0.059768 | 0.059768 | 0.059768 | 0.0 | 5.89 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 2.86 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.08 Other | | 0.08552 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39347 -408.7737 -408.7737 -129.73972 286.36268 -291.13827 -384.44358 -408.7737 0 39400 -408.77445 -408.77445 -6.4975384 -7.4548797 -8.9820709 -3.0556646 -408.77445 0 39500 -408.77447 -408.77447 -0.23103421 -0.21200098 -0.13675826 -0.34434339 -408.77447 0 39600 -408.77447 -408.77447 -0.012340369 -0.034998423 -0.0037028544 0.0016801719 -408.77447 0 39700 -408.77447 -408.77447 0.0043893442 0.064024518 0.036126604 -0.086983089 -408.77447 0 39800 -408.77447 -408.77447 1.4060368e-06 -1.4370881e-05 -7.0735098e-06 2.5662502e-05 -408.77447 0 39900 -408.77447 -408.77447 -2.6738279e-07 -2.9962694e-07 -2.7357018e-07 -2.2895125e-07 -408.77447 0 39997 -408.77447 -408.77447 -1.7545179e-09 6.7362833e-10 -4.1976409e-09 -1.7395412e-09 -408.77447 0 Loop time of 1.06667 on 1 procs for 650 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 = -408.773696682 -408.774472414 -408.774472414 Force two-norm initial, final = 0.490558 4.94304e-12 Force max component initial, final = 0.328758 3.58987e-12 Final line search alpha, max atom move = 1 3.58987e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89899 | 0.89899 | 0.89899 | 0.0 | 84.28 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 2.69 Comm | 0.054025 | 0.054025 | 0.054025 | 0.0 | 5.06 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.08 Other | | 0.08405 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 39997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39997 -408.80856 -408.80856 -126.18116 334.6072 -338.03892 -375.11178 -408.80856 0 40000 -408.8087 -408.8087 30.304449 -87.787056 144.31203 34.388372 -408.8087 0 40100 -408.80933 -408.80933 1.885745 1.7244993 1.7253186 2.207417 -408.80933 0 40200 -408.80933 -408.80933 0.0051412116 0.069643212 0.11033993 -0.1645595 -408.80933 0 40300 -408.80933 -408.80933 -0.0013502935 0.04858044 0.018921836 -0.071553156 -408.80933 0 40382 -408.80933 -408.80933 0.0020495102 0.0023093197 0.0025552283 0.0012839825 -408.80933 0 Loop time of 0.822483 on 1 procs for 385 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 = -408.808559409 -408.809332155 -408.809332155 Force two-norm initial, final = 0.52774 5.36011e-06 Force max component initial, final = 0.320746 2.18517e-06 Final line search alpha, max atom move = 1 2.18517e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64536 | 0.64536 | 0.64536 | 0.0 | 78.46 Neigh | 0.031629 | 0.031629 | 0.031629 | 0.0 | 3.85 Comm | 0.039852 | 0.039852 | 0.039852 | 0.0 | 4.85 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.06 Other | | 0.1051 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 40382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40382 -408.83738 -408.83738 -103.24767 367.50519 -370.0576 -307.19061 -408.83738 0 40400 -408.83789 -408.83789 49.223051 105.67071 25.851571 16.146869 -408.83789 0 40500 -408.83794 -408.83794 -3.1783464 -4.3932223 -4.1269185 -1.0148984 -408.83794 0 40600 -408.83794 -408.83794 0.79096845 0.38398003 1.1018243 0.88710098 -408.83794 0 40700 -408.83794 -408.83794 -0.041601135 -0.018824988 -0.088764344 -0.017214074 -408.83794 0 40800 -408.83794 -408.83794 8.1592474e-05 7.1808734e-05 9.5430469e-05 7.7538217e-05 -408.83794 0 40886 -408.83794 -408.83794 5.8278308e-08 9.9573505e-08 6.2220929e-08 1.304049e-08 -408.83794 0 Loop time of 0.753111 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 = -408.83737804 -408.837942396 -408.837942396 Force two-norm initial, final = 0.524079 1.26569e-10 Force max component initial, final = 0.316395 8.50977e-11 Final line search alpha, max atom move = 1 8.50977e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63908 | 0.63908 | 0.63908 | 0.0 | 84.86 Neigh | 0.028007 | 0.028007 | 0.028007 | 0.0 | 3.72 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 2.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.08 Other | | 0.06446 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40886 -408.85334 -408.85334 -56.431925 382.27391 -383.63343 -167.93625 -408.85334 0 40900 -408.85357 -408.85357 -5.3217392 -2.8838094 0.25670548 -13.338114 -408.85357 0 41000 -408.85359 -408.85359 -0.54600358 -0.5869421 -0.61931084 -0.43175779 -408.85359 0 41100 -408.85359 -408.85359 -0.11049842 -0.2688253 -0.13729819 0.07462823 -408.85359 0 41200 -408.85359 -408.85359 -0.0064979534 -0.033279661 0.014621834 -0.00083603332 -408.85359 0 41300 -408.85359 -408.85359 -0.00014726983 -0.00016340097 -0.00013513438 -0.00014327415 -408.85359 0 41400 -408.85359 -408.85359 1.3816792e-07 7.6412542e-07 -5.9247027e-07 2.4284863e-07 -408.85359 0 41500 -408.85359 -408.85359 9.5600505e-09 -1.4065005e-09 1.9495754e-08 1.0590897e-08 -408.85359 0 41524 -408.85359 -408.85359 -5.8580985e-09 -1.1525099e-08 -7.7623841e-09 1.7131872e-09 -408.85359 0 Loop time of 1.04643 on 1 procs for 638 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 = -408.853341509 -408.853590045 -408.853590045 Force two-norm initial, final = 0.486853 1.51436e-11 Force max component initial, final = 0.327977 9.84914e-12 Final line search alpha, max atom move = 1 9.84914e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86657 | 0.86657 | 0.86657 | 0.0 | 82.81 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 1.70 Comm | 0.040519 | 0.040519 | 0.040519 | 0.0 | 3.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.08 Other | | 0.1206 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 41524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41524 -408.84955 -408.84955 14.80928 374.84379 -374.17496 43.759016 -408.84955 0 41600 -408.84966 -408.84966 0.032909477 -0.48158005 -0.40577792 0.9860864 -408.84966 0 41700 -408.84966 -408.84966 -3.700004e-05 -0.00096725455 0.00043405409 0.00042220033 -408.84966 0 41800 -408.84966 -408.84966 2.492762e-06 1.01844e-05 -9.2203717e-05 8.9497603e-05 -408.84966 0 41900 -408.84966 -408.84966 3.0431079e-08 6.4147192e-08 -8.3318601e-08 1.1046465e-07 -408.84966 0 42000 -408.84966 -408.84966 6.6385127e-09 1.5561116e-08 7.9121255e-09 -3.5577033e-09 -408.84966 0 42023 -408.84966 -408.84966 -2.0313315e-10 2.9084873e-09 -8.3298287e-09 4.8119419e-09 -408.84966 0 Loop time of 0.86136 on 1 procs for 499 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 = -408.849545565 -408.849659618 -408.849659618 Force two-norm initial, final = 0.454479 1.26753e-11 Force max component initial, final = 0.320449 7.12352e-12 Final line search alpha, max atom move = 1 7.12352e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73364 | 0.73364 | 0.73364 | 0.0 | 85.17 Neigh | 0.01763 | 0.01763 | 0.01763 | 0.0 | 2.05 Comm | 0.050736 | 0.050736 | 0.050736 | 0.0 | 5.89 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.07 Other | | 0.05867 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42023 -408.82091 -408.82091 104.72996 340.34439 -340.25167 314.09716 -408.82091 0 42100 -408.82145 -408.82145 -2.6832762 1.9018175 -0.0668872 -9.8847588 -408.82145 0 42200 -408.82146 -408.82146 0.048650234 0.062116333 0.01713093 0.06670344 -408.82146 0 42300 -408.82146 -408.82146 0.00063372002 -0.00074946821 0.0045965324 -0.0019459041 -408.82146 0 42400 -408.82146 -408.82146 0.0011390359 0.0011610722 0.0011239325 0.0011321031 -408.82146 0 42500 -408.82146 -408.82146 1.574256e-09 2.7623449e-08 -2.5141344e-08 2.2406632e-09 -408.82146 0 42507 -408.82146 -408.82146 1.7261005e-09 1.7781014e-07 -1.2278412e-07 -4.9847715e-08 -408.82146 0 Loop time of 0.796377 on 1 procs for 484 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 = -408.820906114 -408.821456595 -408.821456595 Force two-norm initial, final = 0.498518 1.91999e-10 Force max component initial, final = 0.290959 1.51984e-10 Final line search alpha, max atom move = 1 1.51984e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66171 | 0.66171 | 0.66171 | 0.0 | 83.09 Neigh | 0.03734 | 0.03734 | 0.03734 | 0.0 | 4.69 Comm | 0.03652 | 0.03652 | 0.03652 | 0.0 | 4.59 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.07 Other | | 0.06013 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 42507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42507 -408.76661 -408.76661 197.84112 278.97506 -288.34971 602.89802 -408.76661 0 42600 -408.76836 -408.76836 -1.0539855 48.222601 -28.772839 -22.611718 -408.76836 0 42700 -408.76838 -408.76838 -1.2380463 -2.2783975 -0.87423916 -0.56150213 -408.76838 0 42800 -408.76838 -408.76838 -1.2505336 -0.16444121 -1.8857264 -1.7014331 -408.76838 0 42900 -408.76838 -408.76838 -0.43206133 -0.45201316 -0.44547738 -0.39869345 -408.76838 0 43000 -408.76838 -408.76838 -0.024024321 -0.144209 0.0060934597 0.066042581 -408.76838 0 43100 -408.76838 -408.76838 -0.0017007507 -0.011157165 -0.0061019419 0.012156854 -408.76838 0 43200 -408.76838 -408.76838 -0.013860801 -0.0067826952 -0.050009223 0.015209516 -408.76838 0 43300 -408.76838 -408.76838 -0.00035392701 -0.00030226866 -0.00044519324 -0.00031431913 -408.76838 0 43337 -408.76838 -408.76838 8.7966278e-07 -2.492319e-06 -2.1456491e-06 7.2769565e-06 -408.76838 0 Loop time of 1.46499 on 1 procs for 830 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 = -408.766610096 -408.768378437 -408.768378437 Force two-norm initial, final = 0.640496 1.09032e-08 Force max component initial, final = 0.515454 6.22053e-09 Final line search alpha, max atom move = 1 6.22053e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 86.64 Neigh | 0.041775 | 0.041775 | 0.041775 | 0.0 | 2.85 Comm | 0.03366 | 0.03366 | 0.03366 | 0.0 | 2.30 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.07 Other | | 0.1191 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43337 -408.6887 -408.6887 289.2401 202.57666 -222.7541 887.89774 -408.6887 0 43400 -408.69224 -408.69224 -5.8922786 -40.448186 -7.1612798 29.93263 -408.69224 0 43500 -408.69234 -408.69234 -6.2797574 -9.8024625 3.9215518 -12.958361 -408.69234 0 43600 -408.69234 -408.69234 -0.48628768 -1.2327387 -0.88965857 0.66353427 -408.69234 0 43700 -408.69234 -408.69234 0.10227994 0.10166279 -0.17130287 0.37647991 -408.69234 0 43800 -408.69234 -408.69234 0.0053736638 0.037619476 0.0031445975 -0.024643082 -408.69234 0 43900 -408.69234 -408.69234 0.0039440395 -0.0083179199 0.03089946 -0.010749422 -408.69234 0 44000 -408.69234 -408.69234 3.9406942e-05 3.4332131e-06 0.00021750189 -0.00010271428 -408.69234 0 44100 -408.69234 -408.69234 -4.6950753e-09 -2.0173963e-06 -2.4503067e-06 4.4536178e-06 -408.69234 0 44138 -408.69234 -408.69234 -6.2042596e-08 -8.3430388e-08 -3.0647552e-08 -7.2049848e-08 -408.69234 0 Loop time of 1.59811 on 1 procs for 801 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.688701773 -408.692338645 -408.692338645 Force two-norm initial, final = 0.83676 1.01282e-10 Force max component initial, final = 0.759225 7.13551e-11 Final line search alpha, max atom move = 1 7.13551e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.332 | 1.332 | 1.332 | 0.0 | 83.35 Neigh | 0.098974 | 0.098974 | 0.098974 | 0.0 | 6.19 Comm | 0.033528 | 0.033528 | 0.033528 | 0.0 | 2.10 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.06 Other | | 0.1324 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 44138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44138 -408.59318 -408.59318 363.96947 120.11981 -154.29004 1126.0786 -408.59318 0 44200 -408.5983 -408.5983 -69.510313 8.4477353 -143.92537 -73.053305 -408.5983 0 44300 -408.59843 -408.59843 -0.67952277 0.6959313 0.045938222 -2.7804378 -408.59843 0 44400 -408.59843 -408.59843 0.20292228 0.29309466 0.87638089 -0.56070871 -408.59843 0 44500 -408.59844 -408.59844 0.023376478 0.14845374 0.038473423 -0.11679773 -408.59844 0 44600 -408.59844 -408.59844 0.00066733923 0.0020961676 -0.00064464919 0.00055049932 -408.59844 0 44700 -408.59844 -408.59844 9.1902345e-07 8.4393017e-07 9.4834843e-07 9.6479176e-07 -408.59844 0 44731 -408.59844 -408.59844 -5.1649393e-08 -2.2959058e-07 2.2456385e-07 -1.4992145e-07 -408.59844 0 Loop time of 0.781412 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.59317833 -408.598435028 -408.598435028 Force two-norm initial, final = 1.02277 3.09422e-10 Force max component initial, final = 0.963094 1.96437e-10 Final line search alpha, max atom move = 1 1.96437e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6546 | 0.6546 | 0.6546 | 0.0 | 83.77 Neigh | 0.041154 | 0.041154 | 0.041154 | 0.0 | 5.27 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 2.82 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.06275 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 44731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44731 -408.48727 -408.48727 414.24886 42.949048 -91.603639 1291.4012 -408.48727 0 44800 -408.49431 -408.49431 7.3036991 0.59286741 3.4144218 17.903808 -408.49431 0 44900 -408.49443 -408.49443 -0.060263923 2.2952878 -3.64018 1.1641005 -408.49443 0 45000 -408.49444 -408.49444 -0.35547651 0.15175612 -0.69363902 -0.52454664 -408.49444 0 45100 -408.49444 -408.49444 0.27452485 0.35444766 0.17876007 0.29036681 -408.49444 0 45200 -408.49444 -408.49444 0.014811605 0.03840731 0.093331666 -0.087304162 -408.49444 0 45209 -408.49444 -408.49444 0.10264046 0.14526779 0.0587138 0.1039398 -408.49444 0 Loop time of 0.924898 on 1 procs for 478 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 = -408.48727108 -408.494435972 -408.494435972 Force two-norm initial, final = 1.15938 0.000163507 Force max component initial, final = 1.1048 0.00012434 Final line search alpha, max atom move = 1 0.00012434 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77933 | 0.77933 | 0.77933 | 0.0 | 84.26 Neigh | 0.04727 | 0.04727 | 0.04727 | 0.0 | 5.11 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.07806 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 45209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45209 -408.37843 -408.37843 441.67039 -19.49615 -40.055447 1384.5628 -408.37843 0 45300 -408.38633 -408.38633 8.5174671 -4.4262854 16.99349 12.985197 -408.38633 0 45400 -408.38637 -408.38637 1.4797445 2.0254049 3.3894302 -0.97560168 -408.38637 0 45500 -408.38637 -408.38637 0.068388693 0.012992914 0.61641567 -0.42424251 -408.38637 0 45600 -408.38637 -408.38637 0.00010763319 -0.02623304 -0.014485675 0.041041615 -408.38637 0 45656 -408.38637 -408.38637 -2.1791414e-05 -0.00010356808 9.2850619e-06 2.8908772e-05 -408.38637 0 Loop time of 0.629253 on 1 procs for 447 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 = -408.378430755 -408.386368807 -408.386368807 Force two-norm initial, final = 1.23837 1.57551e-07 Force max component initial, final = 1.18489 8.86837e-08 Final line search alpha, max atom move = 1 8.86837e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51528 | 0.51528 | 0.51528 | 0.0 | 81.89 Neigh | 0.045421 | 0.045421 | 0.045421 | 0.0 | 7.22 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.95 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.08 Other | | 0.04943 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 45656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45656 -408.27283 -408.27283 440.80022 -61.535515 0.26650284 1383.6697 -408.27283 0 45700 -408.28003 -408.28003 29.929343 27.910347 32.441766 29.435918 -408.28003 0 45800 -408.28027 -408.28027 2.1691725 8.1571669 3.2594568 -4.9091063 -408.28027 0 45900 -408.28027 -408.28027 4.0978731 5.9005431 4.5526663 1.84041 -408.28027 0 46000 -408.28027 -408.28027 -0.28765705 -1.6804333 0.20192176 0.61554042 -408.28027 0 46100 -408.28027 -408.28027 0.0089120832 -0.0032031572 0.1333586 -0.1034192 -408.28027 0 46200 -408.28027 -408.28027 -0.0064327572 -0.0062876489 -0.0065039286 -0.006506694 -408.28027 0 46203 -408.28027 -408.28027 -0.010160681 -0.0071659136 -0.012910526 -0.010405603 -408.28027 0 Loop time of 1.08853 on 1 procs for 547 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 = -408.272827031 -408.280271673 -408.280271673 Force two-norm initial, final = 1.23753 1.72164e-05 Force max component initial, final = 1.18456 1.10568e-05 Final line search alpha, max atom move = 1 1.10568e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93619 | 0.93619 | 0.93619 | 0.0 | 86.00 Neigh | 0.057602 | 0.057602 | 0.057602 | 0.0 | 5.29 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 2.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.01285 | 0.01285 | 0.01285 | 0.0 | 1.18 Other | | 0.05983 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 46203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46203 -408.17479 -408.17479 416.60529 -95.665548 23.448274 1322.0331 -408.17479 0 46300 -408.1816 -408.1816 17.140074 13.273403 9.2931149 28.853705 -408.1816 0 46400 -408.18164 -408.18164 -1.2790811 -0.78092968 -0.0024973915 -3.0538164 -408.18164 0 46500 -408.18164 -408.18164 0.39191298 -0.16384084 0.76710302 0.57247678 -408.18164 0 46600 -408.18164 -408.18164 0.071367504 0.019549194 0.10107151 0.093481808 -408.18164 0 46700 -408.18164 -408.18164 0.00076818301 -0.0024257634 -0.00067593939 0.0054062518 -408.18164 0 46800 -408.18164 -408.18164 0.00070725037 0.00084694687 0.00092201734 0.00035278689 -408.18164 0 46900 -408.18164 -408.18164 -0.00051652632 0.00056536477 -0.00057619627 -0.0015387475 -408.18164 0 46908 -408.18164 -408.18164 9.2460675e-07 -1.7710977e-06 4.0132328e-06 5.3168515e-07 -408.18164 0 Loop time of 1.19042 on 1 procs for 705 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 = -408.174792438 -408.181643997 -408.181643997 Force two-norm initial, final = 1.18354 1.25212e-07 Force max component initial, final = 1.13224 2.1993e-08 Final line search alpha, max atom move = 1 2.1993e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 84.34 Neigh | 0.051135 | 0.051135 | 0.051135 | 0.0 | 4.30 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 2.26 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.06 Other | | 0.1075 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46908 -408.08687 -408.08687 381.98619 -108.65326 38.036468 1216.5754 -408.08687 0 47000 -408.09265 -408.09265 -1.5324517 -1.9314248 -14.894764 12.228834 -408.09265 0 47100 -408.09277 -408.09277 -0.65496663 -0.13781637 -0.99631887 -0.83076463 -408.09277 0 47200 -408.09277 -408.09277 -0.11789415 -0.073580101 -0.033358735 -0.24674361 -408.09277 0 47300 -408.09277 -408.09277 -0.054493425 0.31813986 -0.26448043 -0.2171397 -408.09277 0 47400 -408.09277 -408.09277 -0.0018245589 -0.0036717684 -0.0017585504 -4.3357944e-05 -408.09277 0 47500 -408.09277 -408.09277 -1.3489989e-05 -1.1271907e-05 -1.8296069e-05 -1.0901991e-05 -408.09277 0 47600 -408.09277 -408.09277 -1.9064583e-06 -2.492422e-06 -2.4135193e-06 -8.1343348e-07 -408.09277 0 47672 -408.09277 -408.09277 2.0240258e-08 1.3531837e-08 2.7061303e-08 2.0127635e-08 -408.09277 0 Loop time of 1.17091 on 1 procs for 764 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 = -408.086869128 -408.092772679 -408.092772679 Force two-norm initial, final = 1.09003 4.5984e-11 Force max component initial, final = 1.04232 2.31925e-11 Final line search alpha, max atom move = 1 2.31925e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95448 | 0.95448 | 0.95448 | 0.0 | 81.52 Neigh | 0.04674 | 0.04674 | 0.04674 | 0.0 | 3.99 Comm | 0.041663 | 0.041663 | 0.041663 | 0.0 | 3.56 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.07 Other | | 0.127 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 47672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47672 -408.01042 -408.01042 338.79508 -106.26267 44.533484 1078.1144 -408.01042 0 47700 -408.01459 -408.01459 -58.140092 -212.53638 -50.365703 88.481809 -408.01459 0 47701 -408.01459 -408.01459 -58.140092 -212.53638 -50.365703 88.481809 -408.01459 0 Loop time of 0.07972 on 1 procs for 29 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.010419788 -408.014586733 -408.014586733 Force two-norm initial, final = 0.966465 0.203176 Force max component initial, final = 0.924026 0.182231 Final line search alpha, max atom move = 2.05064e-07 3.73688e-08 Iterations, force evaluations = 29 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056424 | 0.056424 | 0.056424 | 0.0 | 70.78 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 18.80 Comm | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 3.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.005563 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 47701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47701 -407.94426 -407.94426 235.73174 -312.27315 -3.491939 1022.9603 -407.94426 0 47749 -407.94886 -407.94886 -16.076547 23.001902 -87.872726 16.641185 -407.94886 0 Loop time of 0.122956 on 1 procs for 48 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.944261359 -407.948862206 -407.948862206 Force two-norm initial, final = 0.946399 0.0927586 Force max component initial, final = 0.877073 0.075352 Final line search alpha, max atom move = 7.65277e-07 5.76651e-08 Iterations, force evaluations = 48 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084381 | 0.084381 | 0.084381 | 0.0 | 68.63 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 20.61 Comm | 0.0043168 | 0.0043168 | 0.0043168 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.07 Other | | 0.008827 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47749 -407.89308 -407.89308 220.717 -64.031768 -45.898228 772.08101 -407.89308 0 47764 -407.89563 -407.89563 -59.338983 -97.441925 -303.45182 222.8768 -407.89563 0 Loop time of 0.0527461 on 1 procs for 15 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.893076761 -407.895628568 -407.895628568 Force two-norm initial, final = 0.699301 0.334819 Force max component initial, final = 0.662148 0.260273 Final line search alpha, max atom move = 1.05045e-07 2.73404e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039377 | 0.039377 | 0.039377 | 0.0 | 74.65 Neigh | 0.0077972 | 0.0077972 | 0.0077972 | 0.0 | 14.78 Comm | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003848 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47764 -407.85317 -407.85317 123.28753 -167.91329 -270.87901 808.65489 -407.85317 0 47780 -407.85502 -407.85502 -181.65929 -419.59622 76.849003 -202.23067 -407.85502 0 Loop time of 0.046916 on 1 procs for 16 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.853168642 -407.855024065 -407.855024065 Force two-norm initial, final = 0.76011 0.407773 Force max component initial, final = 0.693702 0.35999 Final line search alpha, max atom move = 9.01034e-08 3.24363e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034106 | 0.034106 | 0.034106 | 0.0 | 72.70 Neigh | 0.0079043 | 0.0079043 | 0.0079043 | 0.0 | 16.85 Comm | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003227 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47780 -407.82656 -407.82656 -57.447803 -467.60952 99.719647 195.54647 -407.82656 0 47800 -407.82788 -407.82788 32.11917 33.209096 58.840919 4.3074961 -407.82788 0 47900 -407.82898 -407.82898 -3.4304348 -9.935647 16.908928 -17.264585 -407.82898 0 48000 -407.82901 -407.82901 1.8772599 -5.4257191 2.7845448 8.272954 -407.82901 0 48100 -407.82901 -407.82901 1.0662055 2.6726906 0.44486514 0.081060894 -407.82901 0 48200 -407.82901 -407.82901 -0.11623925 -0.03531976 -0.27253848 -0.040859513 -407.82901 0 48300 -407.82901 -407.82901 -0.098764668 -0.097871602 -0.091780413 -0.10664199 -407.82901 0 48400 -407.82901 -407.82901 -0.056354809 -0.066420611 -0.024765084 -0.077878732 -407.82901 0 48500 -407.82901 -407.82901 -0.0071746255 -0.0057558255 -0.00089605883 -0.014871992 -407.82901 0 48600 -407.82901 -407.82901 -0.013734794 -0.01103769 -0.016939119 -0.013227572 -407.82901 0 48700 -407.82901 -407.82901 -0.00032998555 0.0011238599 -0.00029745333 -0.0018163632 -407.82901 0 48800 -407.82901 -407.82901 -3.1275404e-05 -3.214704e-05 -5.2702063e-05 -8.9771083e-06 -407.82901 0 48900 -407.82901 -407.82901 2.2792561e-08 1.6336674e-07 3.177791e-07 -4.1276816e-07 -407.82901 0 48924 -407.82901 -407.82901 3.1819245e-08 -1.3597922e-07 1.6888885e-07 6.2548105e-08 -407.82901 0 Loop time of 1.94105 on 1 procs for 1144 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 = -407.826559253 -407.829008215 -407.829008215 Force two-norm initial, final = 0.451684 1.97127e-10 Force max component initial, final = 0.401252 1.44893e-10 Final line search alpha, max atom move = 1 1.44893e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 85.60 Neigh | 0.05196 | 0.05196 | 0.05196 | 0.0 | 2.68 Comm | 0.070459 | 0.070459 | 0.070459 | 0.0 | 3.63 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.06 Other | | 0.1556 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48924 -407.81472 -407.81472 62.540821 -24.501725 11.76185 200.36234 -407.81472 0 49000 -407.81488 -407.81488 3.5699948 3.3315889 4.6735269 2.7048686 -407.81488 0 49100 -407.81488 -407.81488 0.063634746 0.08063505 0.068793325 0.041475863 -407.81488 0 49200 -407.81488 -407.81488 0.011556248 0.005014552 0.021694746 0.007959446 -407.81488 0 49300 -407.81488 -407.81488 0.000257323 0.00025823508 0.00021576442 0.00029796952 -407.81488 0 49400 -407.81488 -407.81488 -1.3456369e-08 3.0233937e-09 -2.5469374e-08 -1.7923126e-08 -407.81488 0 49432 -407.81488 -407.81488 1.1474378e-09 -3.4184764e-09 1.7004797e-09 5.1603101e-09 -407.81488 0 Loop time of 0.7427 on 1 procs for 508 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 = -407.814721124 -407.814884751 -407.814884751 Force two-norm initial, final = 0.179901 6.27172e-12 Force max component initial, final = 0.171932 4.42804e-12 Final line search alpha, max atom move = 1 4.42804e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64624 | 0.64624 | 0.64624 | 0.0 | 87.01 Neigh | 0.019988 | 0.019988 | 0.019988 | 0.0 | 2.69 Comm | 0.019678 | 0.019678 | 0.019678 | 0.0 | 2.65 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.0561 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 49432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49432 -407.81338 -407.81338 6.6023837 -1.9492683 0.62257937 21.13384 -407.81338 0 49500 -407.81338 -407.81338 1.0507669 2.1057724 0.3429471 0.70358131 -407.81338 0 49600 -407.81338 -407.81338 0.077316588 -0.0017396499 0.12287477 0.11081464 -407.81338 0 49700 -407.81338 -407.81338 0.033307826 0.056489657 0.0069171339 0.036516686 -407.81338 0 49798 -407.81338 -407.81338 0.00039326119 0.00039748911 0.00041503415 0.0003672603 -407.81338 0 Loop time of 0.527241 on 1 procs for 366 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.813383115 -407.813384954 -407.813384954 Force two-norm initial, final = 0.0188958 7.2395e-07 Force max component initial, final = 0.0181363 3.5617e-07 Final line search alpha, max atom move = 1 3.5617e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44498 | 0.44498 | 0.44498 | 0.0 | 84.40 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 2.77 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 3.80 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.04712 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 49798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49798 -407.8244 -407.8244 -48.477062 20.068962 -10.455143 -155.04501 -407.8244 0 49800 -407.82441 -407.82441 -15.170022 -22.77665 -24.256509 1.5230936 -407.82441 0 49900 -407.8245 -407.8245 1.1121549 0.47864992 0.43083642 2.4269783 -407.8245 0 50000 -407.8245 -407.8245 -0.0062294041 -0.058293157 -0.0096069561 0.049211901 -407.8245 0 50064 -407.8245 -407.8245 0.019111652 0.034798624 0.015216168 0.0073201623 -407.8245 0 Loop time of 0.358535 on 1 procs for 266 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 = -407.824399691 -407.824499969 -407.824499969 Force two-norm initial, final = 0.139383 4.17981e-05 Force max component initial, final = 0.133055 2.9861e-05 Final line search alpha, max atom move = 1 2.9861e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30506 | 0.30506 | 0.30506 | 0.0 | 85.09 Neigh | 0.01496 | 0.01496 | 0.01496 | 0.0 | 4.17 Comm | 0.0097694 | 0.0097694 | 0.0097694 | 0.0 | 2.72 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.08 Other | | 0.0284 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50064 -407.84782 -407.84782 -102.41423 40.922009 -20.931455 -327.23324 -407.84782 0 50100 -407.84825 -407.84825 7.4151551 18.03967 4.5398425 -0.33404701 -407.84825 0 50125 -407.84845 -407.84845 -12.350724 -41.314826 4.1747783 0.087874439 -407.84845 0 Loop time of 0.236878 on 1 procs for 61 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.847821059 -407.848453624 -407.848453624 Force two-norm initial, final = 0.293986 0.0359064 Force max component initial, final = 0.280807 0.0354471 Final line search alpha, max atom move = 6.76216e-06 2.39699e-07 Iterations, force evaluations = 61 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15754 | 0.15754 | 0.15754 | 0.0 | 66.51 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 9.47 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 8.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Other | | 0.03656 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 50125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50125 -407.88424 -407.88424 -169.54696 18.086154 -26.078271 -500.64876 -407.88424 0 50200 -407.88536 -407.88536 -7.2211648 -11.251769 18.912503 -29.324228 -407.88536 0 50300 -407.88539 -407.88539 -0.023844695 -0.11623287 0.14584822 -0.10114944 -407.88539 0 50400 -407.88539 -407.88539 0.17824218 0.25056362 0.20971103 0.074451881 -407.88539 0 50500 -407.88539 -407.88539 8.5220123e-05 6.7102868e-05 2.9112828e-06 0.00018564622 -407.88539 0 50600 -407.88539 -407.88539 2.9305142e-08 1.6370916e-05 -8.4256078e-06 -7.8573929e-06 -407.88539 0 50684 -407.88539 -407.88539 4.3878275e-08 -6.0173387e-09 -5.7033779e-08 1.9468594e-07 -407.88539 0 Loop time of 0.807347 on 1 procs for 559 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 = -407.884235963 -407.885394345 -407.885394345 Force two-norm initial, final = 0.446904 1.75355e-10 Force max component initial, final = 0.429574 1.6705e-10 Final line search alpha, max atom move = 1 1.6705e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66508 | 0.66508 | 0.66508 | 0.0 | 82.38 Neigh | 0.049194 | 0.049194 | 0.049194 | 0.0 | 6.09 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 2.93 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.08 Other | | 0.06869 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50684 -407.93368 -407.93368 -210.84529 68.117135 -38.361072 -662.29193 -407.93368 0 50700 -407.93524 -407.93524 -48.142384 -88.603234 -13.522512 -42.301405 -407.93524 0 50800 -407.93556 -407.93556 -9.9025858 -2.9034013 -23.797789 -3.0065675 -407.93556 0 50900 -407.93557 -407.93557 -1.7069854 1.3944182 -2.7942653 -3.7211091 -407.93557 0 51000 -407.93557 -407.93557 -0.1810925 -0.088861312 0.46413556 -0.91855174 -407.93557 0 51100 -407.93557 -407.93557 -0.18756867 -0.30226983 -0.070321571 -0.19011461 -407.93557 0 51200 -407.93557 -407.93557 0.00011035051 0.0014190739 -0.0012202869 0.00013226446 -407.93557 0 51300 -407.93557 -407.93557 2.3934936e-05 3.3869834e-06 4.287517e-05 2.5542654e-05 -407.93557 0 51400 -407.93557 -407.93557 -1.8884829e-07 -2.3003506e-07 -1.8150683e-07 -1.5500298e-07 -407.93557 0 51462 -407.93557 -407.93557 3.0277336e-09 -1.0888931e-09 -1.2570928e-09 1.1429187e-08 -407.93557 0 Loop time of 1.09616 on 1 procs for 778 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 = -407.933682376 -407.935570645 -407.935570645 Force two-norm initial, final = 0.593293 1.75774e-11 Force max component initial, final = 0.568162 9.80526e-12 Final line search alpha, max atom move = 1 9.80526e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92408 | 0.92408 | 0.92408 | 0.0 | 84.30 Neigh | 0.051098 | 0.051098 | 0.051098 | 0.0 | 4.66 Comm | 0.030371 | 0.030371 | 0.030371 | 0.0 | 2.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.08 Other | | 0.08954 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 51462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51462 -407.9949 -407.9949 -254.47331 87.292383 -42.767515 -807.94481 -407.9949 0 51500 -407.99758 -407.99758 20.932132 22.369962 21.024147 19.402288 -407.99758 0 51600 -407.99777 -407.99777 0.088079961 1.2396195 -1.7959199 0.82054034 -407.99777 0 51700 -407.99778 -407.99778 0.0039066071 0.028206198 -0.006385453 -0.010100924 -407.99778 0 51769 -407.99778 -407.99778 -0.063927003 -0.099482529 -0.030314256 -0.061984223 -407.99778 0 Loop time of 0.583139 on 1 procs for 307 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 = -407.994896181 -407.997775367 -407.997775367 Force two-norm initial, final = 0.724494 0.000106311 Force max component initial, final = 0.69295 8.52895e-05 Final line search alpha, max atom move = 1 8.52895e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47136 | 0.47136 | 0.47136 | 0.0 | 80.83 Neigh | 0.056381 | 0.056381 | 0.056381 | 0.0 | 9.67 Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 2.32 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.06 Other | | 0.04148 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 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 : 51769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51769 -408.06881 -408.06881 -301.44781 87.042568 -44.199378 -947.18663 -408.06881 0 51800 -408.07256 -408.07256 -26.604835 -63.653813 -8.8917643 -7.2689286 -408.07256 0 51900 -408.07282 -408.07282 -1.9791081 0.045448285 -4.1417104 -1.8410622 -408.07282 0 52000 -408.07283 -408.07283 0.68272584 0.98200411 -0.048362536 1.1145359 -408.07283 0 52100 -408.07283 -408.07283 -0.17399484 -0.26397263 -0.13766381 -0.12034808 -408.07283 0 52200 -408.07283 -408.07283 0.00010094455 4.7777609e-05 -0.00019415288 0.00044920893 -408.07283 0 52300 -408.07283 -408.07283 1.7624402e-06 3.6552165e-06 -2.5960862e-06 4.2281902e-06 -408.07283 0 52400 -408.07283 -408.07283 -1.5488938e-08 -4.1244114e-08 1.6770664e-08 -2.1993363e-08 -408.07283 0 52477 -408.07283 -408.07283 3.6988362e-10 1.8223248e-09 -5.9669687e-10 -1.1597706e-10 -408.07283 0 Loop time of 1.02895 on 1 procs for 708 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 = -408.068806425 -408.072831019 -408.072831019 Force two-norm initial, final = 0.848191 2.74527e-12 Force max component initial, final = 0.812145 1.56179e-12 Final line search alpha, max atom move = 1 1.56179e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84737 | 0.84737 | 0.84737 | 0.0 | 82.35 Neigh | 0.078162 | 0.078162 | 0.078162 | 0.0 | 7.60 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 2.63 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.07551 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 52477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52477 -408.15393 -408.15393 -337.78 92.329297 -39.875352 -1065.794 -408.15393 0 52500 -408.15856 -408.15856 -416.18104 -408.05156 -412.47585 -428.01572 -408.15856 0 52600 -408.15911 -408.15911 -6.1138558 3.6641616 -25.212144 3.2064155 -408.15911 0 52700 -408.15912 -408.15912 3.9143288 1.8386045 3.9890448 5.9153372 -408.15912 0 52800 -408.15912 -408.15912 -0.66661766 -1.0251923 -0.4808237 -0.49383697 -408.15912 0 52900 -408.15912 -408.15912 0.042634931 0.071877048 -0.044706517 0.10073426 -408.15912 0 53000 -408.15912 -408.15912 -0.022998693 -0.027986359 -0.018313251 -0.02269647 -408.15912 0 53100 -408.15912 -408.15912 -0.00019198433 -1.4350394e-05 0.0014000193 -0.0019616219 -408.15912 0 53190 -408.15912 -408.15912 -2.8502851e-07 -8.2329308e-07 -6.3546191e-07 6.0366946e-07 -408.15912 0 Loop time of 1.77163 on 1 procs for 713 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 = -408.153931661 -408.159121842 -408.159121842 Force two-norm initial, final = 0.954114 2.10652e-08 Force max component initial, final = 0.913543 5.43498e-09 Final line search alpha, max atom move = 1 5.43498e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 86.03 Neigh | 0.084056 | 0.084056 | 0.084056 | 0.0 | 4.74 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 2.44 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.04 Other | | 0.1193 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 53190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53190 -408.24941 -408.24941 -369.77974 81.029203 -31.154547 -1159.2139 -408.24941 0 53200 -408.2541 -408.2541 85.224779 484.22564 381.2209 -609.7722 -408.2541 0 53300 -408.25566 -408.25566 -3.3807507 9.7811309 -18.930868 -0.99251461 -408.25566 0 53400 -408.25567 -408.25567 -0.051128132 3.8975629 -3.8087686 -0.2421787 -408.25567 0 53500 -408.25567 -408.25567 -0.75860396 -1.3712088 -0.45749733 -0.44710572 -408.25567 0 53600 -408.25567 -408.25567 -0.017813839 -0.052289625 -0.010990269 0.0098383771 -408.25567 0 53700 -408.25567 -408.25567 -0.0011361783 -0.0012353624 -0.0015800864 -0.00059308612 -408.25567 0 53787 -408.25567 -408.25567 2.3196262e-06 3.3597327e-06 4.1504192e-06 -5.5127326e-07 -408.25567 0 Loop time of 0.952626 on 1 procs for 597 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 = -408.249408574 -408.255666392 -408.255666392 Force two-norm initial, final = 1.03679 7.25282e-09 Force max component initial, final = 0.993262 3.55504e-09 Final line search alpha, max atom move = 1 3.55504e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80446 | 0.80446 | 0.80446 | 0.0 | 84.45 Neigh | 0.059782 | 0.059782 | 0.059782 | 0.0 | 6.28 Comm | 0.021134 | 0.021134 | 0.021134 | 0.0 | 2.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.06652 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 53787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53787 -408.35263 -408.35263 -389.50795 59.008946 -11.563752 -1215.9691 -408.35263 0 53800 -408.3584 -408.3584 42.692111 -14.491424 185.42126 -42.853505 -408.3584 0 53900 -408.35963 -408.35963 1.2631082 11.397427 -5.1170675 -2.4910353 -408.35963 0 54000 -408.35965 -408.35965 -0.034914431 -0.1861201 -0.088424589 0.1698014 -408.35965 0 54100 -408.35965 -408.35965 0.65599279 0.35889999 0.78019363 0.82888476 -408.35965 0 54200 -408.35965 -408.35965 0.00050004772 0.0019662236 0.00047711504 -0.00094319551 -408.35965 0 54300 -408.35965 -408.35965 8.3770433e-07 -8.0067445e-06 6.4431859e-06 4.0766716e-06 -408.35965 0 54395 -408.35965 -408.35965 -1.650903e-06 -2.4770978e-06 -8.0096166e-07 -1.6746497e-06 -408.35965 0 Loop time of 0.838629 on 1 procs for 608 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 = -408.352625752 -408.359646413 -408.359646413 Force two-norm initial, final = 1.08674 2.65386e-09 Force max component initial, final = 1.0415 2.1204e-09 Final line search alpha, max atom move = 1 2.1204e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 81.60 Neigh | 0.040761 | 0.040761 | 0.040761 | 0.0 | 4.86 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 2.63 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.0907 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54395 -408.45962 -408.45962 -393.22239 23.823323 21.115407 -1224.6059 -408.45962 0 54400 -408.46462 -408.46462 -431.30291 -516.40238 -263.00981 -514.49655 -408.46462 0 54500 -408.46682 -408.46682 -3.469112 23.11568 -30.051013 -3.4720028 -408.46682 0 54600 -408.46687 -408.46687 -1.4770078 -0.36653591 1.9676704 -6.0321579 -408.46687 0 54700 -408.46688 -408.46688 -1.0229258 -0.88644799 1.9163348 -4.0986642 -408.46688 0 54800 -408.46688 -408.46688 0.0013742887 -0.002136386 -0.0078120997 0.014071352 -408.46688 0 54900 -408.46688 -408.46688 0.0013224168 0.0083364643 -0.008033072 0.0036638581 -408.46688 0 55000 -408.46688 -408.46688 1.1599783e-06 -2.8794929e-05 -1.4033357e-05 4.630822e-05 -408.46688 0 55100 -408.46688 -408.46688 -6.346069e-07 -2.8160776e-07 -9.9014797e-07 -6.3206499e-07 -408.46688 0 55142 -408.46688 -408.46688 -8.3935082e-08 -2.1395691e-07 6.9014479e-09 -4.4749783e-08 -408.46688 0 Loop time of 0.994467 on 1 procs for 747 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 = -408.459617455 -408.466875887 -408.466875887 Force two-norm initial, final = 1.09444 2.08562e-10 Force max component initial, final = 1.04849 1.83079e-10 Final line search alpha, max atom move = 1 1.83079e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81574 | 0.81574 | 0.81574 | 0.0 | 82.03 Neigh | 0.065649 | 0.065649 | 0.065649 | 0.0 | 6.60 Comm | 0.027399 | 0.027399 | 0.027399 | 0.0 | 2.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.08477 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55142 -408.56524 -408.56524 -379.262 -27.634199 64.252539 -1174.4043 -408.56524 0 55200 -408.57187 -408.57187 -5.855709 5.1926604 2.9892062 -25.748994 -408.57187 0 55300 -408.57203 -408.57203 -1.9493306 -2.1475254 -1.9962898 -1.7041764 -408.57203 0 55400 -408.57203 -408.57203 -0.75944026 -0.46552679 -0.89783934 -0.91495465 -408.57203 0 55500 -408.57203 -408.57203 0.10243417 -0.60732427 0.048949627 0.86567714 -408.57203 0 55600 -408.57203 -408.57203 0.33438904 0.33848157 0.42628601 0.23839956 -408.57203 0 55700 -408.57203 -408.57203 0.017018867 0.078294304 0.03595947 -0.063197172 -408.57203 0 55800 -408.57203 -408.57203 0.003283049 0.0088314131 -0.0028200291 0.003837763 -408.57203 0 55900 -408.57203 -408.57203 0.00020061685 0.00014130433 0.00037498476 8.5561459e-05 -408.57203 0 55932 -408.57203 -408.57203 0.0003693791 0.00035773384 0.00045371082 0.00029669264 -408.57203 0 Loop time of 1.17357 on 1 procs for 790 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.565238143 -408.572033507 -408.572033507 Force two-norm initial, final = 1.05189 5.68047e-07 Force max component initial, final = 1.00513 3.88161e-07 Final line search alpha, max atom move = 1 3.88161e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 86.15 Neigh | 0.039047 | 0.039047 | 0.039047 | 0.0 | 3.33 Comm | 0.027168 | 0.027168 | 0.027168 | 0.0 | 2.31 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.09537 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 55932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55932 -408.6628 -408.6628 -343.46212 -93.360273 119.81956 -1056.8457 -408.6628 0 56000 -408.66826 -408.66826 0.16847992 11.042061 -10.998952 0.46233106 -408.66826 0 56100 -408.66838 -408.66838 -3.3328452 -1.5639504 -0.72639095 -7.7081944 -408.66838 0 56200 -408.66839 -408.66839 1.1631513 -0.4782464 1.826777 2.1409232 -408.66839 0 56300 -408.66839 -408.66839 -0.00058504759 0.013920019 0.0048902793 -0.020565441 -408.66839 0 56400 -408.66839 -408.66839 2.2188205e-05 1.2810452e-05 -2.5000235e-05 7.8754398e-05 -408.66839 0 56426 -408.66839 -408.66839 4.693653e-05 -4.2252243e-05 -2.5452115e-05 0.00020851395 -408.66839 0 Loop time of 0.8161 on 1 procs for 494 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 = -408.662798089 -408.66838578 -408.66838578 Force two-norm initial, final = 0.954817 1.88253e-07 Force max component initial, final = 0.904209 1.78442e-07 Final line search alpha, max atom move = 1 1.78442e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68286 | 0.68286 | 0.68286 | 0.0 | 83.67 Neigh | 0.051954 | 0.051954 | 0.051954 | 0.0 | 6.37 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 2.26 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.06 Other | | 0.06218 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 56426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56426 -408.745 -408.745 -285.16624 -168.99666 185.17773 -871.67979 -408.745 0 56500 -408.74879 -408.74879 23.376922 40.095093 21.883972 8.1517018 -408.74879 0 56600 -408.74884 -408.74884 2.6675221 0.7619871 6.6592132 0.58136589 -408.74884 0 56700 -408.74885 -408.74885 -0.010140723 0.39233179 -0.077985601 -0.34476836 -408.74885 0 56800 -408.74885 -408.74885 -0.0018602947 -0.010218458 0.0048615664 -0.00022399227 -408.74885 0 56849 -408.74885 -408.74885 0.00012145843 9.5074868e-05 0.00016043543 0.000108865 -408.74885 0 Loop time of 0.5924 on 1 procs for 423 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 = -408.744995312 -408.748846477 -408.748846477 Force two-norm initial, final = 0.809807 2.92105e-07 Force max component initial, final = 0.745568 1.37166e-07 Final line search alpha, max atom move = 1 1.37166e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46556 | 0.46556 | 0.46556 | 0.0 | 78.59 Neigh | 0.056347 | 0.056347 | 0.056347 | 0.0 | 9.51 Comm | 0.015725 | 0.015725 | 0.015725 | 0.0 | 2.65 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.05424 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56849 -408.80541 -408.80541 -207.80943 -246.39217 254.17517 -631.21129 -408.80541 0 56900 -408.8074 -408.8074 7.5383302 2.9401671 21.356796 -1.681972 -408.8074 0 57000 -408.80746 -408.80746 -1.4245138 5.1727233 -7.1956474 -2.2506172 -408.80746 0 57100 -408.80747 -408.80747 0.11902703 0.046118242 0.095538393 0.21542446 -408.80747 0 57200 -408.80747 -408.80747 0.06900026 0.15215544 0.016375929 0.03846941 -408.80747 0 57300 -408.80747 -408.80747 -3.8537853e-05 3.2264924e-05 -8.9315247e-05 -5.8563236e-05 -408.80747 0 57400 -408.80747 -408.80747 -2.5665695e-06 -7.5186573e-06 1.8326392e-06 -2.0136904e-06 -408.80747 0 57500 -408.80747 -408.80747 6.2130683e-08 3.080766e-08 1.2880748e-07 2.6776904e-08 -408.80747 0 57522 -408.80747 -408.80747 2.4601539e-08 2.6245833e-08 1.9772995e-08 2.778579e-08 -408.80747 0 Loop time of 0.820635 on 1 procs for 673 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 = -408.805410532 -408.807468081 -408.807468081 Force two-norm initial, final = 0.641803 3.74809e-11 Force max component initial, final = 0.539765 2.37644e-11 Final line search alpha, max atom move = 1 2.37644e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66821 | 0.66821 | 0.66821 | 0.0 | 81.43 Neigh | 0.055422 | 0.055422 | 0.055422 | 0.0 | 6.75 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 4.13 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.06233 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 57522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57522 -408.83943 -408.83943 -113.93706 -304.42245 318.55458 -355.94329 -408.83943 0 57600 -408.84014 -408.84014 -1.9836276 1.4452224 -3.7153283 -3.6807768 -408.84014 0 57700 -408.84015 -408.84015 0.24616755 0.25902679 0.90862384 -0.42914798 -408.84015 0 57800 -408.84015 -408.84015 -0.0060191587 -0.068409322 -0.091160421 0.14151227 -408.84015 0 57900 -408.84015 -408.84015 -0.031259149 -0.033923273 -0.029901466 -0.029952707 -408.84015 0 57995 -408.84015 -408.84015 0.00012263124 -0.00050148499 0.00026316754 0.00060621117 -408.84015 0 Loop time of 0.570523 on 1 procs for 473 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 = -408.839428497 -408.840147693 -408.840147693 Force two-norm initial, final = 0.494071 8.54441e-07 Force max component initial, final = 0.304328 5.18359e-07 Final line search alpha, max atom move = 1 5.18359e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48978 | 0.48978 | 0.48978 | 0.0 | 85.85 Neigh | 0.017493 | 0.017493 | 0.017493 | 0.0 | 3.07 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 2.75 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.047 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 57995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57995 -408.84905 -408.84905 -31.910987 -362.77431 365.47431 -98.432954 -408.84905 0 58000 -408.84917 -408.84917 -25.621142 -125.65569 -17.651113 66.443375 -408.84917 0 58100 -408.8492 -408.8492 1.7289371 0.61937195 0.75125279 3.8161866 -408.8492 0 58200 -408.8492 -408.8492 0.74290699 0.58191847 0.31179122 1.3350113 -408.8492 0 58300 -408.8492 -408.8492 0.58532638 0.54801151 0.041196135 1.1667715 -408.8492 0 58400 -408.8492 -408.8492 -0.0088555576 0.046249778 -0.053762915 -0.019053535 -408.8492 0 58487 -408.8492 -408.8492 -5.6671487e-05 0.00079987577 -0.00074614544 -0.00022374479 -408.8492 0 Loop time of 0.632178 on 1 procs for 492 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 = -408.849049745 -408.849197763 -408.849197763 Force two-norm initial, final = 0.449015 9.58768e-07 Force max component initial, final = 0.312451 6.84021e-07 Final line search alpha, max atom move = 1 6.84021e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56103 | 0.56103 | 0.56103 | 0.0 | 88.75 Neigh | 0.00793 | 0.00793 | 0.00793 | 0.0 | 1.25 Comm | 0.015266 | 0.015266 | 0.015266 | 0.0 | 2.41 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.04734 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 58487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58487 -408.83865 -408.83865 37.946885 11.006099 -13.364684 116.19924 -408.83865 0 58500 -408.8387 -408.8387 -14.029234 -27.266899 -18.365422 3.5446189 -408.8387 0 58600 -408.83872 -408.83872 -3.3336345 -4.0142755 -1.4839581 -4.50267 -408.83872 0 58700 -408.83872 -408.83872 -0.081232859 -0.13736631 -0.17638848 0.070056215 -408.83872 0 58800 -408.83872 -408.83872 0.01959184 -0.023545568 -0.059428148 0.14174924 -408.83872 0 58900 -408.83872 -408.83872 0.00067673375 0.00019477658 0.00032473786 0.0015106868 -408.83872 0 59000 -408.83872 -408.83872 8.0561866e-05 9.6795922e-05 7.7876329e-05 6.7013347e-05 -408.83872 0 59100 -408.83872 -408.83872 1.2908429e-08 5.5428244e-08 -1.1280997e-08 -5.4219607e-09 -408.83872 0 59200 -408.83872 -408.83872 6.2830006e-09 6.6726332e-09 4.6671867e-09 7.509182e-09 -408.83872 0 Loop time of 0.933676 on 1 procs for 713 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 = -408.83864905 -408.838716135 -408.838716135 Force two-norm initial, final = 0.105318 1.12464e-11 Force max component initial, final = 0.0993386 6.41938e-12 Final line search alpha, max atom move = 1 6.41938e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83358 | 0.83358 | 0.83358 | 0.0 | 89.28 Neigh | 0.010244 | 0.010244 | 0.010244 | 0.0 | 1.10 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 2.38 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.06676 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 59200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59200 -408.82586 -408.82586 43.979982 -386.72192 373.62498 145.03689 -408.82586 0 59300 -408.82607 -408.82607 -1.423882 6.3245186 -3.5189058 -7.0772587 -408.82607 0 59400 -408.82607 -408.82607 -0.022186053 -0.048595971 -0.0088564011 -0.009105788 -408.82607 0 59474 -408.82607 -408.82607 0.001068472 0.0019576679 0.0015868838 -0.00033913581 -408.82607 0 Loop time of 0.416998 on 1 procs for 274 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 = -408.825859505 -408.826072631 -408.826072631 Force two-norm initial, final = 0.477879 3.1572e-06 Force max component initial, final = 0.330617 1.67429e-06 Final line search alpha, max atom move = 1 1.67429e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36956 | 0.36956 | 0.36956 | 0.0 | 88.62 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 2.97 Comm | 0.0089166 | 0.0089166 | 0.0089166 | 0.0 | 2.14 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.07 Other | | 0.02581 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 59474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59474 -408.79785 -408.79785 103.16103 -377.59555 379.10161 307.97701 -408.79785 0 59500 -408.79837 -408.79837 4.603377 -17.41652 23.046114 8.1805373 -408.79837 0 59600 -408.79841 -408.79841 2.6010474 2.8169091 3.39362 1.5926132 -408.79841 0 59700 -408.79841 -408.79841 -0.45031763 -0.21521291 -0.43473612 -0.70100385 -408.79841 0 59800 -408.79841 -408.79841 -0.00010326392 0.0010614102 -0.0021893808 0.00081817891 -408.79841 0 59900 -408.79841 -408.79841 -1.4322057e-05 -3.1740293e-06 -1.4186533e-05 -2.5605608e-05 -408.79841 0 60000 -408.79841 -408.79841 -3.9017066e-08 -8.1570441e-08 -2.6461462e-08 -9.0192946e-09 -408.79841 0 60013 -408.79841 -408.79841 -6.1210659e-08 -9.9394157e-08 -4.9513294e-08 -3.4724525e-08 -408.79841 0 Loop time of 1.09678 on 1 procs for 539 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.797854174 -408.798409942 -408.798409942 Force two-norm initial, final = 0.534439 9.96152e-11 Force max component initial, final = 0.324112 8.5013e-11 Final line search alpha, max atom move = 1 8.5013e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91026 | 0.91026 | 0.91026 | 0.0 | 82.99 Neigh | 0.082711 | 0.082711 | 0.082711 | 0.0 | 7.54 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 1.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.08421 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 60013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60013 -408.76328 -408.76328 127.66334 -352.45796 352.01524 383.43274 -408.76328 0 60100 -408.76408 -408.76408 2.7700508 0.69277409 11.437451 -3.8200726 -408.76408 0 60200 -408.76408 -408.76408 -0.95413025 -1.1715979 -0.35038913 -1.3404037 -408.76408 0 60300 -408.76408 -408.76408 -0.2498471 0.044850976 0.022992463 -0.81738473 -408.76408 0 60400 -408.76408 -408.76408 0.019611714 0.08156433 0.00085234391 -0.023581532 -408.76408 0 60500 -408.76408 -408.76408 0.036889013 0.027446981 0.062615786 0.020604271 -408.76408 0 60597 -408.76408 -408.76408 -0.00040326435 0.0012325137 -0.0011739748 -0.001268332 -408.76408 0 Loop time of 0.778599 on 1 procs for 584 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 = -408.763284144 -408.764084946 -408.764084946 Force two-norm initial, final = 0.547885 1.92013e-06 Force max component initial, final = 0.327839 1.08433e-06 Final line search alpha, max atom move = 1 1.08433e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67355 | 0.67355 | 0.67355 | 0.0 | 86.51 Neigh | 0.026348 | 0.026348 | 0.026348 | 0.0 | 3.38 Comm | 0.019973 | 0.019973 | 0.019973 | 0.0 | 2.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.08 Other | | 0.058 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 60597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60597 -408.72711 -408.72711 136.84504 -305.38774 306.97537 408.94749 -408.72711 0 60600 -408.72725 -408.72725 93.242417 35.48371 34.64517 209.59837 -408.72725 0 60700 -408.72795 -408.72795 -6.9100896 -14.245685 -2.2318781 -4.2527061 -408.72795 0 60800 -408.72796 -408.72796 -0.025887669 -0.13883929 0.14287806 -0.081701777 -408.72796 0 60900 -408.72796 -408.72796 0.004575123 0.024156126 -0.0034384772 -0.0069922799 -408.72796 0 61000 -408.72796 -408.72796 0.00058092006 0.00051465301 0.00065707054 0.00057103663 -408.72796 0 61100 -408.72796 -408.72796 -1.0195676e-08 1.1887034e-08 -4.2355057e-08 -1.1900453e-10 -408.72796 0 61195 -408.72796 -408.72796 -2.4783337e-09 -1.0379243e-08 6.5166324e-09 -3.5723906e-09 -408.72796 0 Loop time of 0.699987 on 1 procs for 598 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 = -408.727110315 -408.727958086 -408.727958086 Force two-norm initial, final = 0.521261 1.11801e-11 Force max component initial, final = 0.349687 8.87848e-12 Final line search alpha, max atom move = 1 8.87848e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59345 | 0.59345 | 0.59345 | 0.0 | 84.78 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 4.35 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 2.86 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.0553 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 61195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61195 -408.69449 -408.69449 125.10801 -242.89443 251.81344 366.40501 -408.69449 0 61200 -408.69464 -408.69464 -189.56405 -301.1209 -285.44894 17.877703 -408.69464 0 61203 -408.69468 -408.69468 -28.791559 -2.1800978 -7.6198818 -76.574698 -408.69468 0 Loop time of 0.038614 on 1 procs for 8 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.69449315 -408.694682826 -408.694682826 Force two-norm initial, final = 0.444828 0.106955 Force max component initial, final = 0.313341 0.0654775 Final line search alpha, max atom move = 8.86158e-07 5.80235e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03129 | 0.03129 | 0.03129 | 0.0 | 81.03 Neigh | 0.003264 | 0.003264 | 0.003264 | 0.0 | 8.45 Comm | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 2.87 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002897 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 61203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61203 -408.66711 -408.66711 75.303343 -188.85945 185.20998 229.5595 -408.66711 0 61300 -408.6689 -408.6689 -26.546209 -86.327775 4.8043531 1.8847955 -408.6689 0 61400 -408.66891 -408.66891 0.24307585 -0.19381567 0.59265494 0.33038828 -408.66891 0 61500 -408.66891 -408.66891 0.1626367 0.46600452 0.050898795 -0.028993206 -408.66891 0 61600 -408.66891 -408.66891 -0.0027834356 -0.0063878379 0.0028522493 -0.0048147183 -408.66891 0 61700 -408.66891 -408.66891 -0.038785189 -0.017960658 -0.025808357 -0.072586552 -408.66891 0 61751 -408.66891 -408.66891 0.0058988937 -0.0056573702 -0.0049046098 0.028258661 -408.66891 0 Loop time of 1.41081 on 1 procs for 548 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 = -408.667108567 -408.668914813 -408.668914813 Force two-norm initial, final = 0.342823 2.73741e-05 Force max component initial, final = 0.196336 2.41681e-05 Final line search alpha, max atom move = 1 2.41681e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 78.50 Neigh | 0.10542 | 0.10542 | 0.10542 | 0.0 | 7.47 Comm | 0.066453 | 0.066453 | 0.066453 | 0.0 | 4.71 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.05 Other | | 0.1307 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 61751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61751 -408.65165 -408.65165 66.357882 -111.16904 116.60944 193.63324 -408.65165 0 61800 -408.65183 -408.65183 3.5039377 -17.084163 27.593707 0.0022691196 -408.65183 0 61900 -408.65183 -408.65183 -0.80745321 -1.161755 -0.3154907 -0.94511397 -408.65183 0 62000 -408.65183 -408.65183 -0.58433601 -0.57741176 -0.45150642 -0.72408986 -408.65183 0 62100 -408.65183 -408.65183 -0.23180248 -0.26400079 -0.23249571 -0.19891095 -408.65183 0 62200 -408.65183 -408.65183 0.028405808 0.019909498 0.025879353 0.039428573 -408.65183 0 62300 -408.65183 -408.65183 -1.6945272e-06 -1.3784745e-05 -7.5553081e-06 1.6256472e-05 -408.65183 0 62400 -408.65183 -408.65183 -1.820996e-06 1.9727144e-06 -2.7443856e-06 -4.6913168e-06 -408.65183 0 62408 -408.65183 -408.65183 6.6772306e-07 7.359757e-07 8.6208372e-07 4.0510976e-07 -408.65183 0 Loop time of 1.09311 on 1 procs for 657 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 = -408.651650238 -408.651832532 -408.651832532 Force two-norm initial, final = 0.221608 1.21372e-09 Force max component initial, final = 0.165619 7.37363e-10 Final line search alpha, max atom move = 1 7.37363e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96557 | 0.96557 | 0.96557 | 0.0 | 88.33 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 2.46 Comm | 0.03372 | 0.03372 | 0.03372 | 0.0 | 3.08 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.06608 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 62408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62408 -408.64563 -408.64563 23.46682 -45.094633 44.562176 70.932917 -408.64563 0 62500 -408.64565 -408.64565 -0.073340655 -0.35618537 -0.34309695 0.47926035 -408.64565 0 62600 -408.64565 -408.64565 -0.013743021 -0.23156692 0.21514408 -0.024806225 -408.64565 0 62700 -408.64565 -408.64565 0.00093670231 0.0035509205 0.00060312689 -0.0013439404 -408.64565 0 62800 -408.64565 -408.64565 2.1024188e-06 4.4812071e-06 3.3536963e-06 -1.5276471e-06 -408.64565 0 62817 -408.64565 -408.64565 -1.2219798e-07 -5.4859317e-07 -3.2713907e-07 5.091383e-07 -408.64565 0 Loop time of 0.61325 on 1 procs for 409 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 = -408.645627768 -408.645653771 -408.645653771 Force two-norm initial, final = 0.0837357 8.30327e-09 Force max component initial, final = 0.0606738 1.90285e-09 Final line search alpha, max atom move = 1 1.90285e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54405 | 0.54405 | 0.54405 | 0.0 | 88.72 Neigh | 0.0070469 | 0.0070469 | 0.0070469 | 0.0 | 1.15 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.21 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.07 Other | | 0.04809 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 62817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62817 -408.65014 -408.65014 -16.594186 28.771678 -27.524986 -51.029251 -408.65014 0 62900 -408.65016 -408.65016 1.3776016 1.1829784 3.4656059 -0.51577952 -408.65016 0 63000 -408.65016 -408.65016 -0.25021975 0.23202398 -0.091920865 -0.89076237 -408.65016 0 63100 -408.65016 -408.65016 -0.09379143 -0.38939594 -0.077582172 0.18560382 -408.65016 0 63200 -408.65016 -408.65016 -0.010566767 -0.0084798828 -0.0092547182 -0.013965701 -408.65016 0 63300 -408.65016 -408.65016 -0.00046308035 -0.00047558733 -0.00074130209 -0.00017235165 -408.65016 0 63400 -408.65016 -408.65016 6.8908212e-08 -7.9117642e-09 -4.2001658e-08 2.5663806e-07 -408.65016 0 63500 -408.65016 -408.65016 8.2943797e-10 7.2327785e-09 7.1884064e-09 -1.1932871e-08 -408.65016 0 63527 -408.65016 -408.65016 -8.5317182e-09 3.8335556e-09 -1.265744e-11 -2.9416053e-08 -408.65016 0 Loop time of 0.911618 on 1 procs for 710 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 = -408.65014334 -408.650155465 -408.650155465 Force two-norm initial, final = 0.0568968 2.54742e-11 Force max component initial, final = 0.0436497 2.51623e-11 Final line search alpha, max atom move = 1 2.51623e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.801 | 0.801 | 0.801 | 0.0 | 87.87 Neigh | 0.0079863 | 0.0079863 | 0.0079863 | 0.0 | 0.88 Comm | 0.024264 | 0.024264 | 0.024264 | 0.0 | 2.66 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.09 Other | | 0.07741 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 63527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63527 -408.66521 -408.66521 -56.971996 97.467154 -98.146151 -170.23699 -408.66521 0 63600 -408.66535 -408.66535 -5.9302774 -10.203674 -7.3061645 -0.2809932 -408.66535 0 63700 -408.66535 -408.66535 0.46836325 -0.782194 2.0102977 0.17698604 -408.66535 0 63800 -408.66535 -408.66535 1.4365146 1.9384312 0.13545836 2.2356543 -408.66535 0 63900 -408.66535 -408.66535 0.081882684 -0.17605543 -0.006224448 0.42792793 -408.66535 0 64000 -408.66535 -408.66535 0.013436417 0.012576063 0.010427965 0.017305224 -408.66535 0 64100 -408.66535 -408.66535 0.0033944723 0.0050678571 0.004915796 0.00019976369 -408.66535 0 64200 -408.66535 -408.66535 1.121862e-05 -4.477928e-06 1.6427385e-05 2.1706404e-05 -408.66535 0 64300 -408.66535 -408.66535 9.4124058e-09 9.8245451e-08 -3.4500194e-08 -3.550804e-08 -408.66535 0 64336 -408.66535 -408.66535 -3.4905438e-10 3.9240068e-09 1.068714e-09 -6.039884e-09 -408.66535 0 Loop time of 1.1351 on 1 procs for 809 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 = -408.665210727 -408.665351325 -408.665351325 Force two-norm initial, final = 0.192893 9.35739e-12 Force max component initial, final = 0.145616 5.16655e-12 Final line search alpha, max atom move = 1 5.16655e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 88.36 Neigh | 0.01908 | 0.01908 | 0.01908 | 0.0 | 1.68 Comm | 0.02752 | 0.02752 | 0.02752 | 0.0 | 2.42 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.08 Other | | 0.08453 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 64336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64336 -408.68972 -408.68972 -92.215086 163.71886 -165.85021 -274.51391 -408.68972 0 64400 -408.69008 -408.69008 -19.295064 0.24616269 -34.618571 -23.512783 -408.69008 0 64500 -408.69009 -408.69009 2.0364438 1.2371927 2.2882579 2.5838806 -408.69009 0 64600 -408.69009 -408.69009 0.51914056 0.59343232 0.79286338 0.171126 -408.69009 0 64700 -408.69009 -408.69009 -0.0030844524 0.02088448 0.0089908696 -0.039128706 -408.69009 0 64800 -408.69009 -408.69009 -0.00054036954 -0.0018119993 0.005182411 -0.0049915203 -408.69009 0 64900 -408.69009 -408.69009 -2.286512e-05 -0.00014761207 0.00014982976 -7.0813046e-05 -408.69009 0 65000 -408.69009 -408.69009 -8.6918356e-07 -7.6061501e-07 -8.9861357e-07 -9.4832212e-07 -408.69009 0 65100 -408.69009 -408.69009 3.6287502e-08 3.8220297e-07 -3.0861285e-07 3.5272391e-08 -408.69009 0 65200 -408.69009 -408.69009 1.1652222e-08 -3.2443348e-09 4.3389545e-08 -5.1885449e-09 -408.69009 0 65231 -408.69009 -408.69009 6.2161694e-11 -4.3978282e-09 2.2956163e-09 2.288697e-09 -408.69009 0 Loop time of 1.72894 on 1 procs for 895 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 = -408.689715762 -408.690088843 -408.690088843 Force two-norm initial, final = 0.316451 5.6396e-12 Force max component initial, final = 0.234801 3.76083e-12 Final line search alpha, max atom move = 1 3.76083e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 82.46 Neigh | 0.0861 | 0.0861 | 0.0861 | 0.0 | 4.98 Comm | 0.070412 | 0.070412 | 0.070412 | 0.0 | 4.07 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1456 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65231 -408.72184 -408.72184 -120.10086 222.47355 -228.85756 -353.91855 -408.72184 0 65300 -408.72245 -408.72245 -13.003344 -30.181791 47.711813 -56.540054 -408.72245 0 65400 -408.72247 -408.72247 -0.28702584 0.20944235 -0.25253132 -0.81798855 -408.72247 0 65500 -408.72247 -408.72247 -0.50150681 -0.23849748 -1.0700058 -0.19601716 -408.72247 0 65600 -408.72247 -408.72247 -0.5888575 -0.58668793 0.3374568 -1.5173414 -408.72247 0 65700 -408.72247 -408.72247 -0.0039539415 -0.00403603 0.0016596102 -0.0094854046 -408.72247 0 65800 -408.72247 -408.72247 -8.6767202e-05 -3.0771839e-05 -0.00036815633 0.00013862656 -408.72247 0 65900 -408.72247 -408.72247 4.7087058e-05 3.2654964e-05 6.2528853e-05 4.6077358e-05 -408.72247 0 65928 -408.72247 -408.72247 -4.5752583e-08 -3.0276355e-06 6.9893635e-07 2.1914414e-06 -408.72247 0 Loop time of 0.990816 on 1 procs for 697 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 = -408.721835224 -408.72246856 -408.72246856 Force two-norm initial, final = 0.418335 5.19368e-09 Force max component initial, final = 0.302697 2.5887e-09 Final line search alpha, max atom move = 1 2.5887e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82929 | 0.82929 | 0.82929 | 0.0 | 83.70 Neigh | 0.042945 | 0.042945 | 0.042945 | 0.0 | 4.33 Comm | 0.043537 | 0.043537 | 0.043537 | 0.0 | 4.39 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.07 Other | | 0.07418 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65928 -408.75803 -408.75803 -132.97958 281.72824 -284.78235 -395.88463 -408.75803 0 66000 -408.75883 -408.75883 -2.9494252 20.812084 -6.7759619 -22.884397 -408.75883 0 66100 -408.75884 -408.75884 -0.15347348 0.55286715 -1.1151249 0.10183734 -408.75884 0 66200 -408.75884 -408.75884 -0.44145642 -0.14493341 -0.64619961 -0.53323624 -408.75884 0 66300 -408.75884 -408.75884 0.012261298 -0.0037289758 -0.0065115343 0.047024405 -408.75884 0 66400 -408.75884 -408.75884 -0.040205163 -0.073678062 -0.054320294 0.0073828662 -408.75884 0 66500 -408.75884 -408.75884 0.00015497627 -0.0032725156 0.0024614092 0.0012760352 -408.75884 0 66600 -408.75884 -408.75884 5.2291189e-05 5.5184404e-05 6.0413616e-05 4.1275547e-05 -408.75884 0 66677 -408.75884 -408.75884 5.8654398e-07 -8.1437844e-07 2.1461793e-06 4.2783107e-07 -408.75884 0 Loop time of 2.01608 on 1 procs for 749 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 = -408.758029135 -408.758844634 -408.758844634 Force two-norm initial, final = 0.493146 2.24253e-09 Force max component initial, final = 0.338558 1.8355e-09 Final line search alpha, max atom move = 1 1.8355e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7187 | 1.7187 | 1.7187 | 0.0 | 85.25 Neigh | 0.05707 | 0.05707 | 0.05707 | 0.0 | 2.83 Comm | 0.026987 | 0.026987 | 0.026987 | 0.0 | 1.34 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.04 Other | | 0.2123 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 66677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66677 -408.79403 -408.79403 -130.25681 328.72615 -330.34441 -389.15217 -408.79403 0 66700 -408.79477 -408.79477 -106.45537 -124.56427 -74.103745 -120.69809 -408.79477 0 66800 -408.79485 -408.79485 -0.18544501 1.7929876 -3.2768565 0.92753396 -408.79485 0 66900 -408.79485 -408.79485 0.80102404 0.43800445 1.3078852 0.65718248 -408.79485 0 67000 -408.79485 -408.79485 -0.17661481 0.17243724 -0.45508438 -0.24719728 -408.79485 0 67100 -408.79485 -408.79485 0.00022268145 0.01449398 -0.010661598 -0.0031643377 -408.79485 0 67119 -408.79485 -408.79485 0.059835885 0.0090390015 0.10195225 0.068516402 -408.79485 0 Loop time of 1.18715 on 1 procs for 442 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 = -408.794025415 -408.794846611 -408.794846611 Force two-norm initial, final = 0.529627 0.000106851 Force max component initial, final = 0.332766 8.71897e-05 Final line search alpha, max atom move = 1 8.71897e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 89.57 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 1.27 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 1.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.04 Other | | 0.09255 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 67119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67119 -408.82433 -408.82433 -108.45278 360.29659 -361.38552 -324.2694 -408.82433 0 67200 -408.82493 -408.82493 3.6602851 2.8369582 12.317369 -4.1734717 -408.82493 0 67300 -408.82494 -408.82494 0.34058535 0.29617022 -1.5435247 2.2691106 -408.82494 0 67400 -408.82494 -408.82494 0.019360091 0.01471478 -0.14371846 0.18708395 -408.82494 0 67500 -408.82494 -408.82494 0.0055003888 -0.066291239 0.05270163 0.030090775 -408.82494 0 67570 -408.82494 -408.82494 0.03559892 0.0516539 0.034506078 0.020636783 -408.82494 0 Loop time of 1.11304 on 1 procs for 451 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 = -408.824325157 -408.824938162 -408.824938162 Force two-norm initial, final = 0.524263 6.02159e-05 Force max component initial, final = 0.308992 4.41463e-05 Final line search alpha, max atom move = 1 4.41463e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96899 | 0.96899 | 0.96899 | 0.0 | 87.06 Neigh | 0.068221 | 0.068221 | 0.068221 | 0.0 | 6.13 Comm | 0.0162 | 0.0162 | 0.0162 | 0.0 | 1.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.04 Other | | 0.05909 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 67570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67570 -408.84205 -408.84205 -62.369829 375.08937 -374.42356 -187.7753 -408.84205 0 67600 -408.84231 -408.84231 -5.83762 -8.2315996 4.4622068 -13.743467 -408.84231 0 67700 -408.84232 -408.84232 0.050187515 0.55575576 -2.3637288 1.9585355 -408.84232 0 67800 -408.84232 -408.84232 -0.053161544 -0.029912928 -0.066938737 -0.062632966 -408.84232 0 67845 -408.84232 -408.84232 -0.0001548426 -0.00040326684 0.0010047771 -0.0010660381 -408.84232 0 Loop time of 0.653114 on 1 procs for 275 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 = -408.842045555 -408.842324645 -408.842324645 Force two-norm initial, final = 0.483357 2.6956e-06 Force max component initial, final = 0.320683 9.11459e-07 Final line search alpha, max atom move = 1 9.11459e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53212 | 0.53212 | 0.53212 | 0.0 | 81.48 Neigh | 0.014783 | 0.014783 | 0.014783 | 0.0 | 2.26 Comm | 0.0090201 | 0.0090201 | 0.0090201 | 0.0 | 1.38 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.04 Other | | 0.09686 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67845 -408.84016 -408.84016 8.7662873 367.37748 -364.4864 23.407781 -408.84016 0 67900 -408.84065 -408.84065 -0.069068727 0.11591227 0.13693187 -0.46005032 -408.84065 0 68000 -408.84065 -408.84065 0.35584382 0.34163239 0.4099415 0.31595757 -408.84065 0 68100 -408.84065 -408.84065 0.2295146 0.23466977 0.22902153 0.22485251 -408.84065 0 68200 -408.84065 -408.84065 0.0094972323 0.017956699 0.0013703126 0.0091646856 -408.84065 0 68300 -408.84065 -408.84065 0.00082498303 0.0014348487 0.0016804325 -0.00064033208 -408.84065 0 68400 -408.84065 -408.84065 0.00026765105 -0.00015402077 -0.00013117053 0.0010881444 -408.84065 0 68458 -408.84065 -408.84065 1.3367899e-05 1.3409245e-06 2.2623039e-05 1.6139732e-05 -408.84065 0 Loop time of 1.43009 on 1 procs for 613 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 = -408.840161278 -408.84064791 -408.84064791 Force two-norm initial, final = 0.442916 7.49385e-08 Force max component initial, final = 0.314076 1.97153e-08 Final line search alpha, max atom move = 1 1.97153e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054646 | 0.054646 | 0.054646 | 0.0 | 3.82 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.05 Other | | 0.08648 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68458 -408.81419 -408.81419 96.790857 328.86853 -325.74593 287.24998 -408.81419 0 68471 -408.81476 -408.81476 154.0729 86.266269 243.17549 132.77693 -408.81476 0 Loop time of 0.08746 on 1 procs for 13 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.814189454 -408.814757408 -408.814757408 Force two-norm initial, final = 0.472172 0.248612 Force max component initial, final = 0.281155 0.207975 Final line search alpha, max atom move = 1.12025e-07 2.32983e-08 Iterations, force evaluations = 13 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063189 | 0.063189 | 0.063189 | 0.0 | 72.25 Neigh | 0.019621 | 0.019621 | 0.019621 | 0.0 | 22.43 Comm | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Other | | 0.003138 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 68471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68471 -408.76123 -408.76123 348.57644 364.22688 -36.338665 717.8411 -408.76123 0 68500 -408.76322 -408.76322 -118.07799 -219.97298 -62.732867 -71.528128 -408.76322 0 68600 -408.7634 -408.7634 1.6163666 -2.4352134 4.1211434 3.1631697 -408.7634 0 68700 -408.76341 -408.76341 0.53767431 0.58398678 1.7527955 -0.72375936 -408.76341 0 68800 -408.76341 -408.76341 0.27965573 0.18464938 0.59527319 0.059044622 -408.76341 0 68900 -408.76341 -408.76341 -0.034383777 -0.033407473 -0.03888918 -0.030854676 -408.76341 0 69000 -408.76341 -408.76341 -0.13228717 -0.16378604 -0.19106778 -0.042007684 -408.76341 0 69100 -408.76341 -408.76341 -0.0031703361 -0.0018856544 -0.0050817697 -0.0025435843 -408.76341 0 69173 -408.76341 -408.76341 0.0013106912 0.001589858 0.0010145472 0.0013276684 -408.76341 0 Loop time of 1.13226 on 1 procs for 702 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 = -408.761228207 -408.763413466 -408.763413466 Force two-norm initial, final = 0.708512 2.31087e-06 Force max component initial, final = 0.613669 1.35935e-06 Final line search alpha, max atom move = 1 1.35935e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9623 | 0.9623 | 0.9623 | 0.0 | 84.99 Neigh | 0.06081 | 0.06081 | 0.06081 | 0.0 | 5.37 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 2.14 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.08405 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 69173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69173 -408.68599 -408.68599 281.31092 196.36279 -216.06115 863.63111 -408.68599 0 69200 -408.68919 -408.68919 -18.604301 8.9147818 -58.919593 -5.8080918 -408.68919 0 69300 -408.68943 -408.68943 -1.3550656 -1.2672616 -1.1986807 -1.5992545 -408.68943 0 69400 -408.68944 -408.68944 -0.2493175 -0.024231332 0.20856033 -0.9322815 -408.68944 0 69500 -408.68944 -408.68944 -0.48650002 -0.78569985 -0.1736639 -0.50013631 -408.68944 0 69600 -408.68944 -408.68944 0.0011176664 0.0044307284 0.004402014 -0.0054797432 -408.68944 0 69700 -408.68944 -408.68944 -5.1262444e-05 -0.00018752868 0.00026029994 -0.0002265586 -408.68944 0 69800 -408.68944 -408.68944 -3.187176e-09 8.8675717e-09 -1.6376628e-08 -2.0524718e-09 -408.68944 0 69882 -408.68944 -408.68944 9.6196807e-10 1.1088574e-08 2.7513052e-09 -1.0953975e-08 -408.68944 0 Loop time of 1.65745 on 1 procs for 709 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 = -408.685994105 -408.689436656 -408.689436656 Force two-norm initial, final = 0.813621 1.52607e-11 Force max component initial, final = 0.738485 9.48376e-12 Final line search alpha, max atom move = 1 9.48376e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 84.26 Neigh | 0.073046 | 0.073046 | 0.073046 | 0.0 | 4.41 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 2.35 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.04 Other | | 0.1481 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 69882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69882 -408.59228 -408.59228 356.75452 114.7901 -148.53969 1104.0132 -408.59228 0 69900 -408.59699 -408.59699 -30.222339 -53.972609 -38.992375 2.2979681 -408.59699 0 70000 -408.59768 -408.59768 -2.6594071 -2.8830758 -1.7836899 -3.3114555 -408.59768 0 70100 -408.5977 -408.5977 0.27466462 2.143491 -0.032915375 -1.2865817 -408.5977 0 70200 -408.5977 -408.5977 0.89144451 0.52016836 1.2839775 0.87018768 -408.5977 0 70300 -408.5977 -408.5977 -0.087244694 -0.053499649 -0.045997959 -0.16223648 -408.5977 0 70400 -408.5977 -408.5977 0.0047049607 0.034004155 0.0067128917 -0.026602164 -408.5977 0 70495 -408.5977 -408.5977 0.00010329287 0.0024393502 -0.00045552222 -0.0016739494 -408.5977 0 Loop time of 1.51252 on 1 procs for 613 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 = -408.592280636 -408.597697437 -408.597697437 Force two-norm initial, final = 1.00216 2.88239e-06 Force max component initial, final = 0.944231 2.0871e-06 Final line search alpha, max atom move = 1 2.0871e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 83.67 Neigh | 0.069359 | 0.069359 | 0.069359 | 0.0 | 4.59 Comm | 0.035837 | 0.035837 | 0.035837 | 0.0 | 2.37 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1409 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 70495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70495 -408.48819 -408.48819 408.08149 38.461742 -86.664231 1272.447 -408.48819 0 70500 -408.4928 -408.4928 -677.06514 -799.30554 -754.54439 -477.34549 -408.4928 0 70600 -408.49514 -408.49514 -32.284704 -43.59682 -40.116765 -13.140527 -408.49514 0 70700 -408.49515 -408.49515 0.08383362 0.59351587 0.88212076 -1.2241358 -408.49515 0 70800 -408.49515 -408.49515 -0.78770919 -0.8907592 -0.62181016 -0.85055821 -408.49515 0 70900 -408.49515 -408.49515 -0.10857027 1.0989614 -1.4136962 -0.010975965 -408.49515 0 71000 -408.49515 -408.49515 0.046433816 0.04931167 0.068667555 0.021322223 -408.49515 0 71100 -408.49515 -408.49515 0.02518996 0.011856349 0.048231628 0.015481902 -408.49515 0 71190 -408.49515 -408.49515 0.026363608 0.00013195221 0.0668319 0.012126972 -408.49515 0 Loop time of 1.084 on 1 procs for 695 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 = -408.488187968 -408.495152144 -408.495152144 Force two-norm initial, final = 1.14206 5.86745e-05 Force max component initial, final = 1.08859 5.71975e-05 Final line search alpha, max atom move = 1 5.71975e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92745 | 0.92745 | 0.92745 | 0.0 | 85.56 Neigh | 0.049635 | 0.049635 | 0.049635 | 0.0 | 4.58 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 2.52 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.07861 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 71190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71190 -408.38047 -408.38047 436.43554 -23.370593 -35.846357 1368.5236 -408.38047 0 71200 -408.38666 -408.38666 -29.148479 -41.63165 -6.1949183 -39.618869 -408.38666 0 71300 -408.38803 -408.38803 -1.6501632 -3.6893699 -3.9396276 2.6785078 -408.38803 0 71400 -408.38805 -408.38805 1.0651016 1.7017837 -0.43916598 1.932687 -408.38805 0 71500 -408.38805 -408.38805 1.0097558 0.5165516 0.85406085 1.6586549 -408.38805 0 71600 -408.38805 -408.38805 -0.06660027 -0.12745376 -0.071880268 -0.00046678531 -408.38805 0 71700 -408.38805 -408.38805 -0.32907464 -0.29638352 -0.16890598 -0.52193442 -408.38805 0 71800 -408.38805 -408.38805 -0.074194999 -0.046632483 -0.046249184 -0.12970333 -408.38805 0 71900 -408.38805 -408.38805 -0.023899636 0.092730986 -0.11768732 -0.046742569 -408.38805 0 72000 -408.38805 -408.38805 0.0058338193 -0.0036448884 0.0019912222 0.019155124 -408.38805 0 72100 -408.38805 -408.38805 -3.7939683e-06 4.7422419e-05 -1.653431e-05 -4.2270014e-05 -408.38805 0 72200 -408.38805 -408.38805 -7.3227219e-07 -1.105577e-06 -6.835525e-06 5.7442854e-06 -408.38805 0 72300 -408.38805 -408.38805 -1.0796573e-08 -3.3525787e-09 2.6679946e-08 -5.5717085e-08 -408.38805 0 72361 -408.38805 -408.38805 -1.1764062e-09 -4.3939355e-09 -2.8937404e-09 3.7584572e-09 -408.38805 0 Loop time of 2.39842 on 1 procs for 1171 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 = -408.38047176 -408.388047966 -408.388047966 Force two-norm initial, final = 1.22401 9.83701e-12 Force max component initial, final = 1.17116 3.76244e-12 Final line search alpha, max atom move = 1 3.76244e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0543 | 2.0543 | 2.0543 | 0.0 | 85.65 Neigh | 0.046792 | 0.046792 | 0.046792 | 0.0 | 1.95 Comm | 0.087698 | 0.087698 | 0.087698 | 0.0 | 3.66 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.05 Other | | 0.2081 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 72361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72361 -408.27575 -408.27575 435.26558 -65.703119 1.4790951 1370.0207 -408.27575 0 72400 -408.28308 -408.28308 9.5132384 -25.317179 18.668274 35.18862 -408.28308 0 72500 -408.28342 -408.28342 0.27036181 0.29142253 2.2523736 -1.7327107 -408.28342 0 72600 -408.28342 -408.28342 -0.53544126 -0.61372338 -1.2143091 0.22170874 -408.28342 0 72700 -408.28342 -408.28342 -0.24276267 -0.425449 0.10268989 -0.40552891 -408.28342 0 72800 -408.28342 -408.28342 0.02721493 0.078127636 -0.052591471 0.056108625 -408.28342 0 72900 -408.28342 -408.28342 0.0015540656 0.00097435259 0.0038256329 -0.00013778871 -408.28342 0 72935 -408.28342 -408.28342 -0.010094809 -0.018148919 -0.028741729 0.016606221 -408.28342 0 Loop time of 1.15212 on 1 procs for 574 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.275752579 -408.283424872 -408.283424872 Force two-norm initial, final = 1.22552 3.25704e-05 Force max component initial, final = 1.17287 2.46147e-05 Final line search alpha, max atom move = 1 2.46147e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94689 | 0.94689 | 0.94689 | 0.0 | 82.19 Neigh | 0.052411 | 0.052411 | 0.052411 | 0.0 | 4.55 Comm | 0.054978 | 0.054978 | 0.054978 | 0.0 | 4.77 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.09702 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 72935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72935 -408.17872 -408.17872 413.27067 -98.153004 26.490321 1311.4747 -408.17872 0 72959 -408.18496 -408.18496 -356.24811 -289.72684 -348.60663 -430.41086 -408.18496 0 Loop time of 0.0678101 on 1 procs for 24 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.178718286 -408.18496458 -408.18496458 Force two-norm initial, final = 1.17435 0.536538 Force max component initial, final = 1.12318 0.368585 Final line search alpha, max atom move = 4.26788e-08 1.57308e-08 Iterations, force evaluations = 24 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049561 | 0.049561 | 0.049561 | 0.0 | 73.09 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 16.47 Comm | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.06 Other | | 0.004828 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 72959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72959 -408.08818 -408.08818 32.787655 -402.2618 -301.95741 802.58217 -408.08818 0 73000 -408.09547 -408.09547 -40.870209 -87.367244 122.30087 -157.54425 -408.09547 0 73100 -408.09674 -408.09674 5.2270427 7.1592689 3.8432255 4.6786336 -408.09674 0 73200 -408.09675 -408.09675 -0.52977543 0.94040543 -1.8213958 -0.70833594 -408.09675 0 73300 -408.09675 -408.09675 1.3220794 1.5439312 0.41725691 2.0050501 -408.09675 0 73400 -408.09675 -408.09675 -0.20312784 -0.4263349 -0.36956381 0.18651519 -408.09675 0 73500 -408.09675 -408.09675 -0.007981817 -0.030099106 -0.01165316 0.017806815 -408.09675 0 73600 -408.09675 -408.09675 -0.0011686658 -0.0027241666 -9.2012929e-07 -0.00078091074 -408.09675 0 73700 -408.09675 -408.09675 -5.111474e-05 -2.0642711e-05 -2.3187137e-05 -0.00010951437 -408.09675 0 73742 -408.09675 -408.09675 5.2996513e-08 5.5222689e-08 5.5466755e-08 4.8300093e-08 -408.09675 0 Loop time of 1.21964 on 1 procs for 783 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 = -408.088178288 -408.096749843 -408.096749843 Force two-norm initial, final = 0.875656 8.98499e-11 Force max component initial, final = 0.687777 4.75388e-11 Final line search alpha, max atom move = 1 4.75388e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 85.48 Neigh | 0.046679 | 0.046679 | 0.046679 | 0.0 | 3.83 Comm | 0.045521 | 0.045521 | 0.045521 | 0.0 | 3.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.07 Other | | 0.08385 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 73742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73742 -408.01455 -408.01455 338.64436 -106.21999 48.816037 1073.337 -408.01455 0 73800 -408.01896 -408.01896 15.470076 5.4093286 25.943085 15.057816 -408.01896 0 73900 -408.01911 -408.01911 -0.39711673 1.0251814 -0.83722201 -1.3793096 -408.01911 0 74000 -408.01911 -408.01911 -2.4115247 -3.754267 -2.3933675 -1.0869396 -408.01911 0 74100 -408.01911 -408.01911 -0.019626506 -0.14489112 0.11497863 -0.028967025 -408.01911 0 74200 -408.01911 -408.01911 0.0010541022 0.027772801 -0.038087184 0.01347669 -408.01911 0 74300 -408.01911 -408.01911 -0.00015532977 -0.00017673817 -0.0001339223 -0.00015532883 -408.01911 0 74355 -408.01911 -408.01911 -2.2247233e-07 1.2162742e-06 -6.0871517e-06 4.2034605e-06 -408.01911 0 Loop time of 0.781733 on 1 procs for 613 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 = -408.014547059 -408.019112949 -408.019112949 Force two-norm initial, final = 0.962259 7.1383e-09 Force max component initial, final = 0.919916 5.21856e-09 Final line search alpha, max atom move = 1 5.21856e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66888 | 0.66888 | 0.66888 | 0.0 | 85.56 Neigh | 0.024758 | 0.024758 | 0.024758 | 0.0 | 3.17 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 2.79 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.06547 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 74355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74355 -407.95085 -407.95085 285.42993 -99.721227 45.699596 910.31143 -407.95085 0 74400 -407.95394 -407.95394 -96.385399 -63.28121 -90.736888 -135.1381 -407.95394 0 74500 -407.95414 -407.95414 10.648338 13.776106 11.065696 7.1032114 -407.95414 0 74600 -407.95415 -407.95415 -0.83206245 1.2763505 -1.9673943 -1.8051435 -407.95415 0 74700 -407.95415 -407.95415 0.38664446 0.18636124 0.8089788 0.16459334 -407.95415 0 74800 -407.95415 -407.95415 -0.011388215 -0.0021668694 -0.009458181 -0.022539593 -407.95415 0 74900 -407.95415 -407.95415 -0.0012772551 -0.00062813854 -0.0020483338 -0.001155293 -407.95415 0 75000 -407.95415 -407.95415 -2.8231847e-05 -0.00015498376 7.6113189e-05 -5.8249725e-06 -407.95415 0 75029 -407.95415 -407.95415 8.8045695e-06 -2.242371e-05 -2.3488093e-05 7.2325512e-05 -407.95415 0 Loop time of 1.11135 on 1 procs for 674 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 = -407.950853969 -407.954145309 -407.954145309 Force two-norm initial, final = 0.81681 6.9678e-08 Force max component initial, final = 0.780454 6.20034e-08 Final line search alpha, max atom move = 1 6.20034e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93294 | 0.93294 | 0.93294 | 0.0 | 83.95 Neigh | 0.067886 | 0.067886 | 0.067886 | 0.0 | 6.11 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 2.45 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.07 Other | | 0.08229 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 75029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75029 -407.89892 -407.89892 236.09712 -85.877398 43.315496 750.85326 -407.89892 0 75100 -407.90107 -407.90107 -12.855863 -16.176705 -12.424667 -9.9662166 -407.90107 0 75200 -407.90112 -407.90112 7.7121107 8.737278 8.1934802 6.2055739 -407.90112 0 75300 -407.90112 -407.90112 0.10469244 0.014185411 -0.27196648 0.57185839 -407.90112 0 75400 -407.90112 -407.90112 -0.040350651 -0.078212778 -0.063333081 0.020493905 -407.90112 0 75496 -407.90112 -407.90112 -0.0039983959 -0.0029367603 -0.004950627 -0.0041078006 -407.90112 0 Loop time of 0.690954 on 1 procs for 467 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 = -407.898917761 -407.901116684 -407.901116684 Force two-norm initial, final = 0.673314 6.57738e-06 Force max component initial, final = 0.64393 4.24654e-06 Final line search alpha, max atom move = 1 4.24654e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57197 | 0.57197 | 0.57197 | 0.0 | 82.78 Neigh | 0.037402 | 0.037402 | 0.037402 | 0.0 | 5.41 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 2.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.06407 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75496 -407.8606 -407.8606 174.01772 -68.425476 32.583 557.89564 -407.8606 0 75500 -407.86087 -407.86087 -248.16429 -420.18307 -556.04002 231.73021 -407.86087 0 75600 -407.86184 -407.86184 -0.39381595 -2.7892644 -2.4403514 4.0481679 -407.86184 0 75700 -407.86185 -407.86185 -1.9076582 -3.5081011 -1.9205832 -0.2942904 -407.86185 0 75800 -407.86185 -407.86185 -0.25181753 -0.38919947 -0.59429105 0.22803793 -407.86185 0 75900 -407.86185 -407.86185 0.40186809 0.35875794 0.44806178 0.39878455 -407.86185 0 76000 -407.86185 -407.86185 -0.095665279 -0.023995027 -0.072199225 -0.19080159 -407.86185 0 76100 -407.86185 -407.86185 0.012853231 0.0021364746 0.014953717 0.0214695 -407.86185 0 76200 -407.86185 -407.86185 -0.004913113 -0.0026959837 0.025437527 -0.037480882 -407.86185 0 76300 -407.86185 -407.86185 -7.0735192e-08 -5.67226e-05 -2.3474737e-05 7.9985131e-05 -407.86185 0 76326 -407.86185 -407.86185 2.0399767e-08 2.4006908e-07 -3.0173469e-07 1.2286491e-07 -407.86185 0 Loop time of 1.07526 on 1 procs for 830 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 = -407.860603193 -407.861850662 -407.861850662 Force two-norm initial, final = 0.501137 4.63395e-10 Force max component initial, final = 0.478568 2.58872e-10 Final line search alpha, max atom move = 1 2.58872e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90939 | 0.90939 | 0.90939 | 0.0 | 84.57 Neigh | 0.041978 | 0.041978 | 0.041978 | 0.0 | 3.90 Comm | 0.027774 | 0.027774 | 0.027774 | 0.0 | 2.58 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.0951 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 76326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76326 -407.8342 -407.8342 121.07952 -46.801534 23.071514 386.96859 -407.8342 0 76400 -407.83477 -407.83477 -3.4704649 -5.9790201 3.1251292 -7.5575039 -407.83477 0 76500 -407.83478 -407.83478 0.017862637 0.04024976 0.0072519384 0.0060862116 -407.83478 0 76600 -407.83478 -407.83478 0.00019562445 0.00025332448 -0.00020764305 0.00054119193 -407.83478 0 76691 -407.83478 -407.83478 -2.1610219e-06 4.8321278e-05 2.4997171e-05 -7.9801514e-05 -407.83478 0 Loop time of 0.426946 on 1 procs for 365 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 = -407.834199518 -407.834784444 -407.834784444 Force two-norm initial, final = 0.346915 9.21682e-08 Force max component initial, final = 0.332007 6.84654e-08 Final line search alpha, max atom move = 1 6.84654e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35627 | 0.35627 | 0.35627 | 0.0 | 83.45 Neigh | 0.024251 | 0.024251 | 0.024251 | 0.0 | 5.68 Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 2.84 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.08 Other | | 0.0339 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 76691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76691 -407.82082 -407.82082 61.02411 -24.190497 11.790999 195.47183 -407.82082 0 76700 -407.82093 -407.82093 -28.86475 -130.85538 -1.0957516 45.356878 -407.82093 0 76800 -407.82098 -407.82098 0.88219719 -1.3887714 1.2508449 2.7845181 -407.82098 0 76900 -407.82098 -407.82098 -0.081441545 -0.093163706 -0.10978777 -0.041373157 -407.82098 0 77000 -407.82098 -407.82098 0.012192954 0.018995194 0.0068193216 0.010764346 -407.82098 0 77100 -407.82098 -407.82098 -2.9645422e-05 -7.9711532e-06 -1.0977131e-05 -6.9987982e-05 -407.82098 0 77185 -407.82098 -407.82098 1.8802835e-09 1.7337193e-09 2.0748951e-09 1.8322362e-09 -407.82098 0 Loop time of 1.20996 on 1 procs for 494 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 = -407.820824837 -407.820980725 -407.820980725 Force two-norm initial, final = 0.175561 3.48627e-12 Force max component initial, final = 0.167731 1.78053e-12 Final line search alpha, max atom move = 1 1.78053e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 85.83 Neigh | 0.044141 | 0.044141 | 0.044141 | 0.0 | 3.65 Comm | 0.05271 | 0.05271 | 0.05271 | 0.0 | 4.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.07392 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 77185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77185 -407.81981 -407.81981 5.1554505 -1.3867544 0.36272345 16.490383 -407.81981 0 77200 -407.81981 -407.81981 -0.31915333 0.036526296 -0.83055025 -0.16343603 -407.81981 0 77300 -407.81981 -407.81981 -0.080555706 -0.10115594 -0.066675351 -0.073835828 -407.81981 0 77371 -407.81981 -407.81981 0.0010467687 0.0041170582 -0.005111608 0.004134856 -407.81981 0 Loop time of 0.229552 on 1 procs for 186 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 = -407.819807252 -407.819808373 -407.819808373 Force two-norm initial, final = 0.014733 1.0062e-05 Force max component initial, final = 0.014151 4.3865e-06 Final line search alpha, max atom move = 1 4.3865e-06 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2039 | 0.2039 | 0.2039 | 0.0 | 88.82 Neigh | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.60 Comm | 0.0058587 | 0.0058587 | 0.0058587 | 0.0 | 2.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.08 Other | | 0.0182 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 77371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77371 -407.83115 -407.83115 -49.850827 20.865437 -10.989496 -159.42842 -407.83115 0 77400 -407.83125 -407.83125 -5.8203911 2.9936849 -23.410447 2.9555887 -407.83125 0 77500 -407.83126 -407.83126 0.65089313 0.12576372 1.0534243 0.77349136 -407.83126 0 77600 -407.83126 -407.83126 0.39120518 0.37877489 0.30576706 0.48907359 -407.83126 0 77700 -407.83126 -407.83126 0.29436691 0.57554451 0.2144153 0.093140927 -407.83126 0 77800 -407.83126 -407.83126 0.19956199 0.11057752 0.21543439 0.27267406 -407.83126 0 77900 -407.83126 -407.83126 0.047390772 0.065579163 0.024979825 0.051613328 -407.83126 0 77967 -407.83126 -407.83126 -0.0019289655 0.0065684632 -0.014099721 0.0017443613 -407.83126 0 Loop time of 0.705044 on 1 procs for 596 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 = -407.831154296 -407.831260387 -407.831260387 Force two-norm initial, final = 0.143366 1.42013e-05 Force max component initial, final = 0.136813 1.2099e-05 Final line search alpha, max atom move = 1 1.2099e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61064 | 0.61064 | 0.61064 | 0.0 | 86.61 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.46 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 2.72 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.08 Other | | 0.05722 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 77967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77967 -407.85491 -407.85491 -103.71648 41.895843 -21.73941 -331.30587 -407.85491 0 78000 -407.85593 -407.85593 -13.68966 -8.208009 7.8026769 -40.663649 -407.85593 0 78100 -407.85596 -407.85596 -0.12746367 -0.25584647 -0.29853514 0.1719906 -407.85596 0 78200 -407.85596 -407.85596 -0.3736584 -0.82088546 -0.01414844 -0.28594131 -407.85596 0 78300 -407.85596 -407.85596 -0.23981498 -0.013743119 -0.50084359 -0.20485822 -407.85596 0 78400 -407.85596 -407.85596 -0.0034695658 -0.018542122 0.0018118254 0.0063215986 -407.85596 0 78500 -407.85596 -407.85596 -0.00090177454 -0.0020069008 -0.0023391651 0.0016407423 -407.85596 0 78600 -407.85596 -407.85596 -0.00071217779 -0.00035757546 -0.0021692106 0.00039025266 -407.85596 0 78700 -407.85596 -407.85596 2.4482637e-06 2.3559273e-06 5.9729939e-07 4.3915644e-06 -407.85596 0 78710 -407.85596 -407.85596 7.8109045e-08 7.6260056e-07 -6.4194221e-07 1.1366879e-07 -407.85596 0 Loop time of 0.841167 on 1 procs for 743 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 = -407.854913744 -407.85595762 -407.85595762 Force two-norm initial, final = 0.297731 1.76813e-09 Force max component initial, final = 0.284292 6.54279e-10 Final line search alpha, max atom move = 1 6.54279e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72528 | 0.72528 | 0.72528 | 0.0 | 86.22 Neigh | 0.022512 | 0.022512 | 0.022512 | 0.0 | 2.68 Comm | 0.023459 | 0.023459 | 0.023459 | 0.0 | 2.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.06907 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78710 -407.89178 -407.89178 -156.2736 61.06437 -31.300416 -498.58476 -407.89178 0 78800 -407.89284 -407.89284 -2.0637621 -1.3158097 -8.443678 3.5682013 -407.89284 0 78900 -407.89285 -407.89285 -0.24912152 -0.081424658 -0.37023104 -0.29570888 -407.89285 0 79000 -407.89285 -407.89285 -0.44394102 -0.27668067 -0.7918934 -0.263249 -407.89285 0 79100 -407.89285 -407.89285 0.031599485 0.032550935 -0.024859918 0.087107439 -407.89285 0 79200 -407.89285 -407.89285 0.00048182537 -0.0046847915 -0.0038576634 0.009987931 -407.89285 0 79300 -407.89285 -407.89285 6.5964896e-06 -2.4145805e-06 -1.8455525e-07 2.2388604e-05 -407.89285 0 79400 -407.89285 -407.89285 2.6191954e-07 2.5855013e-07 2.1772675e-07 3.0948172e-07 -407.89285 0 79500 -407.89285 -407.89285 -4.8265178e-10 -3.2895327e-10 2.1537351e-09 -3.2727371e-09 -407.89285 0 79573 -407.89285 -407.89285 1.1331855e-08 3.7499148e-08 -9.1132391e-09 5.6096565e-09 -407.89285 0 Loop time of 1.80313 on 1 procs for 863 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.891780329 -407.892845421 -407.892845421 Force two-norm initial, final = 0.447817 3.36723e-11 Force max component initial, final = 0.427782 3.21663e-11 Final line search alpha, max atom move = 1 3.21663e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5873 | 1.5873 | 1.5873 | 0.0 | 88.03 Neigh | 0.037477 | 0.037477 | 0.037477 | 0.0 | 2.08 Comm | 0.03122 | 0.03122 | 0.03122 | 0.0 | 1.73 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.05 Other | | 0.146 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 79573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79573 -407.94145 -407.94145 -211.82332 69.404982 -39.578306 -665.29664 -407.94145 0 79600 -407.94318 -407.94318 -68.398862 1.528532 -162.65668 -44.068435 -407.94318 0 79700 -407.94335 -407.94335 -0.76335202 1.1332806 -1.7445121 -1.6788245 -407.94335 0 79800 -407.94335 -407.94335 -0.72919812 -0.66525491 2.9772731 -4.4996126 -407.94335 0 79900 -407.94335 -407.94335 0.10898245 0.095541083 0.14842844 0.082977823 -407.94335 0 80000 -407.94335 -407.94335 -0.016526795 0.042023093 -4.0803223e-06 -0.091599396 -407.94335 0 80100 -407.94335 -407.94335 -0.0032226138 -0.0029751103 -0.0016057006 -0.0050870305 -407.94335 0 80103 -407.94335 -407.94335 -0.0020702469 -0.0019148797 -0.0029369073 -0.0013589536 -407.94335 0 Loop time of 0.980258 on 1 procs for 530 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 = -407.941445555 -407.943352788 -407.943352788 Force two-norm initial, final = 0.596143 3.35843e-06 Force max component initial, final = 0.570719 2.51889e-06 Final line search alpha, max atom move = 1 2.51889e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7899 | 0.7899 | 0.7899 | 0.0 | 80.58 Neigh | 0.040827 | 0.040827 | 0.040827 | 0.0 | 4.16 Comm | 0.038455 | 0.038455 | 0.038455 | 0.0 | 3.92 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.07 Other | | 0.1103 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80103 -408.00294 -408.00294 -255.1152 88.740365 -44.158772 -809.9272 -408.00294 0 80114 -408.00519 -408.00519 121.60338 184.75599 343.93141 -163.87726 -408.00519 0 Loop time of 0.0397191 on 1 procs for 11 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.002940939 -408.005192864 -408.005192864 Force two-norm initial, final = 0.726473 0.367418 Force max component initial, final = 0.694626 0.294927 Final line search alpha, max atom move = 7.44757e-08 2.19649e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031803 | 0.031803 | 0.031803 | 0.0 | 80.07 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 9.18 Comm | 0.001219 | 0.001219 | 0.001219 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.003021 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80114 -408.07382 -408.07382 -171.03715 271.97388 298.73378 -1083.8191 -408.07382 0 80200 -408.08101 -408.08101 20.749183 26.606247 34.594201 1.0471009 -408.08101 0 80300 -408.08108 -408.08108 1.4642203 0.21796831 0.73438875 3.4403038 -408.08108 0 80400 -408.08109 -408.08109 -0.49751625 -0.67313202 0.30367974 -1.1230965 -408.08109 0 80500 -408.08109 -408.08109 -1.5193651 -0.8973279 -1.7339413 -1.9268262 -408.08109 0 80600 -408.08109 -408.08109 -0.83149825 0.047716584 -1.7043486 -0.8378627 -408.08109 0 80700 -408.08109 -408.08109 0.18885639 0.090672567 0.19868564 0.27721097 -408.08109 0 80800 -408.08109 -408.08109 0.00048605984 0.00055046302 0.00053095466 0.00037676183 -408.08109 0 80900 -408.08109 -408.08109 1.9046211e-06 2.0124914e-06 1.4320904e-06 2.2692815e-06 -408.08109 0 81000 -408.08109 -408.08109 -7.8566179e-09 3.1487556e-10 -1.3318808e-08 -1.0565921e-08 -408.08109 0 81029 -408.08109 -408.08109 3.7346464e-09 9.9556999e-09 -1.8412494e-09 3.0894887e-09 -408.08109 0 Loop time of 1.71888 on 1 procs for 915 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.073817019 -408.081088309 -408.081088309 Force two-norm initial, final = 1.02271 1.0109e-11 Force max component initial, final = 0.929213 8.53176e-12 Final line search alpha, max atom move = 1 8.53176e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.529 | 1.529 | 1.529 | 0.0 | 88.95 Neigh | 0.042653 | 0.042653 | 0.042653 | 0.0 | 2.48 Comm | 0.032503 | 0.032503 | 0.032503 | 0.0 | 1.89 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.1135 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 81029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81029 -408.16243 -408.16243 -338.54939 92.632525 -43.567952 -1064.7127 -408.16243 0 81100 -408.16752 -408.16752 -9.9155155 -85.077007 29.339381 25.991079 -408.16752 0 81200 -408.16762 -408.16762 -6.9933132 -1.8374503 -9.1011322 -10.041357 -408.16762 0 81300 -408.16762 -408.16762 1.1768392 0.66373547 2.1978896 0.66889259 -408.16762 0 81400 -408.16762 -408.16762 7.2303925e-05 -0.02867352 -0.049891471 0.078781903 -408.16762 0 81452 -408.16762 -408.16762 0.0852392 0.098883991 0.13494501 0.021888602 -408.16762 0 Loop time of 0.561777 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.16243375 -408.167618994 -408.167618994 Force two-norm initial, final = 0.953349 0.000144758 Force max component initial, final = 0.912585 0.000115628 Final line search alpha, max atom move = 1 0.000115628 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45501 | 0.45501 | 0.45501 | 0.0 | 80.99 Neigh | 0.045106 | 0.045106 | 0.045106 | 0.0 | 8.03 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 3.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.08 Other | | 0.04425 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 81452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81452 -408.25756 -408.25756 -367.1815 83.589492 -30.68623 -1154.4478 -408.25756 0 81500 -408.26352 -408.26352 -12.336732 -18.124963 30.34687 -49.232103 -408.26352 0 81600 -408.26377 -408.26377 -9.1631417 -7.8508731 0.62434194 -20.262894 -408.26377 0 81700 -408.26377 -408.26377 1.9497441 -1.4384394 2.2878028 4.9998687 -408.26377 0 81800 -408.26378 -408.26378 0.6279765 1.4683029 -0.068459305 0.48408592 -408.26378 0 81900 -408.26378 -408.26378 -0.18980948 -0.09631654 -0.22026225 -0.25284966 -408.26378 0 82000 -408.26378 -408.26378 -0.089032335 -0.11108937 -0.038079531 -0.1179281 -408.26378 0 82100 -408.26378 -408.26378 -0.10703938 0.032610688 -0.21767466 -0.13605418 -408.26378 0 82200 -408.26378 -408.26378 -0.095015521 -0.42946211 0.083050666 0.061364885 -408.26378 0 82300 -408.26378 -408.26378 -0.0065174796 -0.00078605702 -0.010997838 -0.0077685438 -408.26378 0 82400 -408.26378 -408.26378 6.2069056e-05 1.3769006e-05 -7.0686643e-05 0.0002431248 -408.26378 0 82500 -408.26378 -408.26378 -6.4384888e-10 1.0688745e-06 6.2890232e-06 -7.3598293e-06 -408.26378 0 82600 -408.26378 -408.26378 -1.6135519e-08 1.6247432e-08 2.7468122e-08 -9.2122112e-08 -408.26378 0 82616 -408.26378 -408.26378 -5.3721345e-09 4.9173006e-08 2.177756e-08 -8.706697e-08 -408.26378 0 Loop time of 2.27784 on 1 procs for 1164 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.257562954 -408.263775681 -408.263775681 Force two-norm initial, final = 1.03275 8.98261e-11 Force max component initial, final = 0.989144 7.46116e-11 Final line search alpha, max atom move = 1 7.46116e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9497 | 1.9497 | 1.9497 | 0.0 | 85.59 Neigh | 0.086274 | 0.086274 | 0.086274 | 0.0 | 3.79 Comm | 0.042484 | 0.042484 | 0.042484 | 0.0 | 1.87 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.06 Other | | 0.1978 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 82616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82616 -408.36006 -408.36006 -385.66171 61.251445 -10.937811 -1207.2988 -408.36006 0 82700 -408.36689 -408.36689 -1.3221651 5.2092479 -13.357683 4.1819401 -408.36689 0 82800 -408.36699 -408.36699 2.1827525 -2.8540966 12.583238 -3.1808838 -408.36699 0 82900 -408.36699 -408.36699 -0.820333 -0.93170883 -3.9434075 2.4141174 -408.36699 0 83000 -408.36699 -408.36699 -0.16769346 -0.065811085 -0.19242815 -0.24484115 -408.36699 0 83100 -408.36699 -408.36699 -0.0028832032 -0.0021900468 -0.0019025472 -0.0045570157 -408.36699 0 83167 -408.36699 -408.36699 0.00046743128 0.0020110956 -0.0022351217 0.0016263199 -408.36699 0 Loop time of 1.26979 on 1 procs for 551 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 = -408.360063137 -408.366990422 -408.366990422 Force two-norm initial, final = 1.07916 3.0497e-06 Force max component initial, final = 1.03404 1.91367e-06 Final line search alpha, max atom move = 1 1.91367e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 81.17 Neigh | 0.090491 | 0.090491 | 0.090491 | 0.0 | 7.13 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 1.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.1271 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 83167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83167 -408.46623 -408.46623 -390.1373 23.787018 17.547427 -1211.7463 -408.46623 0 83200 -408.47278 -408.47278 112.00872 137.20625 24.344352 174.47556 -408.47278 0 83300 -408.47333 -408.47333 -36.23654 14.88379 -56.763339 -66.830072 -408.47333 0 83400 -408.47335 -408.47335 0.88477015 0.68143378 -0.14042925 2.1133059 -408.47335 0 83500 -408.47335 -408.47335 0.3187731 0.11520349 0.83039046 0.010725352 -408.47335 0 83600 -408.47335 -408.47335 0.023479892 0.046884076 0.032182831 -0.0086272304 -408.47335 0 83700 -408.47335 -408.47335 0.1085762 0.0073800573 0.27631072 0.042037811 -408.47335 0 83800 -408.47335 -408.47335 0.003140022 0.0080124596 -0.0035898137 0.00499742 -408.47335 0 83806 -408.47335 -408.47335 0.017369949 0.039630039 0.0054879343 0.0069918735 -408.47335 0 Loop time of 0.90145 on 1 procs for 639 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 = -408.466234147 -408.473345885 -408.473345885 Force two-norm initial, final = 1.08298 3.60639e-05 Force max component initial, final = 1.03745 3.391e-05 Final line search alpha, max atom move = 1 3.391e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75983 | 0.75983 | 0.75983 | 0.0 | 84.29 Neigh | 0.054556 | 0.054556 | 0.054556 | 0.0 | 6.05 Comm | 0.023329 | 0.023329 | 0.023329 | 0.0 | 2.59 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.08 Other | | 0.0629 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 83806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83806 -408.57025 -408.57025 -373.09174 -26.845137 62.877097 -1155.3072 -408.57025 0 83900 -408.57678 -408.57678 46.279045 35.270076 41.908493 61.658565 -408.57678 0 84000 -408.57683 -408.57683 -1.8579564 -1.0145493 -1.7552872 -2.8040327 -408.57683 0 84100 -408.57683 -408.57683 -1.6974525 -1.328237 -2.0655186 -1.6986018 -408.57683 0 84200 -408.57683 -408.57683 0.25276398 -1.8578325 3.2080508 -0.5919263 -408.57683 0 84300 -408.57683 -408.57683 0.019529706 -0.0094799286 0.20810369 -0.14003464 -408.57683 0 84400 -408.57683 -408.57683 -0.01282304 -0.0074165499 -0.010142384 -0.020910186 -408.57683 0 84500 -408.57683 -408.57683 -0.0092342898 -0.012390486 -0.004204756 -0.011107627 -408.57683 0 84573 -408.57683 -408.57683 2.5410557e-06 -0.00018920611 -5.0526317e-05 0.0002473556 -408.57683 0 Loop time of 1.02361 on 1 procs for 767 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.570250316 -408.576827716 -408.576827716 Force two-norm initial, final = 1.03482 3.65587e-07 Force max component initial, final = 0.988766 2.11749e-07 Final line search alpha, max atom move = 1 2.11749e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8696 | 0.8696 | 0.8696 | 0.0 | 84.95 Neigh | 0.053101 | 0.053101 | 0.053101 | 0.0 | 5.19 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 2.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.07333 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 84573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84573 -408.6655 -408.6655 -335.20439 -92.631091 118.37199 -1031.3541 -408.6655 0 84600 -408.67036 -408.67036 11.338687 -45.219863 27.736037 51.499886 -408.67036 0 84700 -408.67081 -408.67081 2.2143514 2.5648646 0.611961 3.4662285 -408.67081 0 84800 -408.67082 -408.67082 -0.2141608 -0.94654833 0.86102008 -0.55695415 -408.67082 0 84900 -408.67082 -408.67082 0.033105026 -0.063133692 0.12378673 0.038662038 -408.67082 0 85000 -408.67082 -408.67082 0.00045164383 0.0011903644 0.00051601534 -0.0003514483 -408.67082 0 85100 -408.67082 -408.67082 7.7940391e-06 7.0754581e-06 7.4247267e-06 8.8819325e-06 -408.67082 0 85166 -408.67082 -408.67082 8.079716e-09 5.9721147e-08 -6.8123172e-09 -2.8669681e-08 -408.67082 0 Loop time of 1.08454 on 1 procs for 593 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 = -408.665499283 -408.670818143 -408.670818143 Force two-norm initial, final = 0.932072 1.50212e-10 Force max component initial, final = 0.882386 5.10744e-11 Final line search alpha, max atom move = 1 5.10744e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87827 | 0.87827 | 0.87827 | 0.0 | 80.98 Neigh | 0.080301 | 0.080301 | 0.080301 | 0.0 | 7.40 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 1.96 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.05 Other | | 0.104 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85166 -408.74471 -408.74471 -274.92853 -167.917 183.3295 -840.19809 -408.74471 0 85200 -408.74804 -408.74804 -117.12363 -51.92854 -138.58802 -160.85433 -408.74804 0 85300 -408.74828 -408.74828 2.0038759 2.1065749 2.1933436 1.7117092 -408.74828 0 85400 -408.74828 -408.74828 0.22648108 0.092323708 0.33423781 0.25288172 -408.74828 0 85500 -408.74828 -408.74828 -0.015959082 -0.01709562 -0.008037841 -0.022743785 -408.74828 0 85578 -408.74828 -408.74828 7.5555406e-07 1.2055019e-05 2.4762645e-06 -1.2264621e-05 -408.74828 0 Loop time of 0.504166 on 1 procs for 412 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 = -408.744705516 -408.748279283 -408.748279283 Force two-norm initial, final = 0.782178 1.01533e-07 Force max component initial, final = 0.718636 2.09814e-08 Final line search alpha, max atom move = 1 2.09814e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4172 | 0.4172 | 0.4172 | 0.0 | 82.75 Neigh | 0.032036 | 0.032036 | 0.032036 | 0.0 | 6.35 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 2.92 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.08 Other | | 0.03973 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85578 -408.80164 -408.80164 -196.14481 -244.4506 251.4139 -595.39772 -408.80164 0 85600 -408.80327 -408.80327 -28.969764 51.699456 28.153551 -166.7623 -408.80327 0 85700 -408.80347 -408.80347 -1.1461823 2.2475152 -3.0519241 -2.634138 -408.80347 0 85800 -408.80347 -408.80347 -0.565024 -0.94811042 0.34227803 -1.0892396 -408.80347 0 85900 -408.80347 -408.80347 -0.37310048 0.0032318367 -0.45914863 -0.66338465 -408.80347 0 86000 -408.80347 -408.80347 -0.0020475406 0.0094636568 -0.0032910258 -0.012315253 -408.80347 0 86100 -408.80347 -408.80347 -0.0033609633 -0.0042087303 -0.003041574 -0.0028325856 -408.80347 0 86108 -408.80347 -408.80347 -0.0025021019 -0.0026518326 -0.00084031868 -0.0040141544 -408.80347 0 Loop time of 0.676346 on 1 procs for 530 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 = -408.801637676 -408.803467503 -408.803467503 Force two-norm initial, final = 0.612276 4.18291e-06 Force max component initial, final = 0.509141 3.43317e-06 Final line search alpha, max atom move = 1 3.43317e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56314 | 0.56314 | 0.56314 | 0.0 | 83.26 Neigh | 0.034125 | 0.034125 | 0.034125 | 0.0 | 5.05 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 2.62 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.08 Other | | 0.06071 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86108 -408.83224 -408.83224 -103.10971 -301.36737 311.05975 -319.0215 -408.83224 0 86200 -408.83282 -408.83282 -1.4947982 -3.5819542 -0.89017089 -0.012269624 -408.83282 0 86300 -408.83282 -408.83282 0.39890386 0.54399877 -0.42766798 1.0803808 -408.83282 0 86400 -408.83282 -408.83282 0.053091273 -0.020708431 0.15964164 0.020340614 -408.83282 0 86500 -408.83282 -408.83282 -0.13878366 -0.24471766 -0.31538059 0.14374726 -408.83282 0 86600 -408.83282 -408.83282 0.0081821667 0.0031783288 0.045731711 -0.02436354 -408.83282 0 86700 -408.83282 -408.83282 -0.00012497578 -0.00068741045 0.0007616983 -0.00044921519 -408.83282 0 86741 -408.83282 -408.83282 -0.0027180732 -0.0032222411 -0.0024717241 -0.0024602545 -408.83282 0 Loop time of 1.47458 on 1 procs for 633 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.832235581 -408.832823569 -408.832823569 Force two-norm initial, final = 0.468212 4.13425e-06 Force max component initial, final = 0.272763 2.75539e-06 Final line search alpha, max atom move = 1 2.75539e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 86.96 Neigh | 0.051065 | 0.051065 | 0.051065 | 0.0 | 3.46 Comm | 0.038957 | 0.038957 | 0.038957 | 0.0 | 2.64 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.1014 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 86741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86741 -408.83848 -408.83848 -20.403982 -357.7575 359.38669 -62.841137 -408.83848 0 86800 -408.83859 -408.83859 -0.75001566 -1.1537468 2.0516031 -3.1479033 -408.83859 0 86900 -408.83859 -408.83859 -0.016375401 0.21280781 -0.27499957 0.013065562 -408.83859 0 87000 -408.83859 -408.83859 0.0018643234 -0.0050473717 0.0063182891 0.0043220529 -408.83859 0 87010 -408.83859 -408.83859 0.0054430291 0.0094805174 0.0035189593 0.0033296104 -408.83859 0 Loop time of 0.461048 on 1 procs for 269 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838477144 -408.838593176 -408.838593176 Force two-norm initial, final = 0.437187 1.47331e-05 Force max component initial, final = 0.307252 8.10758e-06 Final line search alpha, max atom move = 1 8.10758e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40792 | 0.40792 | 0.40792 | 0.0 | 88.48 Neigh | 0.0078022 | 0.0078022 | 0.0078022 | 0.0 | 1.69 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 2.34 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.07 Other | | 0.03413 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 87010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87010 -408.82197 -408.82197 58.008081 13.393815 -25.007605 185.63803 -408.82197 0 87100 -408.82214 -408.82214 -4.6476146 -7.642091 5.6201285 -11.920881 -408.82214 0 87200 -408.82215 -408.82215 -0.99863982 -0.25653017 -2.521357 -0.21803226 -408.82215 0 87300 -408.82215 -408.82215 -0.94661168 -1.6375118 0.30426636 -1.5065896 -408.82215 0 87400 -408.82215 -408.82215 0.05479498 1.2478759e-05 0.31848495 -0.15411249 -408.82215 0 87500 -408.82215 -408.82215 0.0041244174 0.0033661379 0.0051303944 0.0038767197 -408.82215 0 87600 -408.82215 -408.82215 3.5731823e-07 -3.2942404e-06 -9.9191217e-06 1.4285317e-05 -408.82215 0 87700 -408.82215 -408.82215 1.0793061e-09 1.2241409e-08 -2.9924966e-09 -6.0109944e-09 -408.82215 0 87713 -408.82215 -408.82215 -1.0793141e-09 3.8504534e-09 -2.2664586e-09 -4.821937e-09 -408.82215 0 Loop time of 1.49186 on 1 procs for 703 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 = -408.821971585 -408.822146888 -408.822146888 Force two-norm initial, final = 0.168686 7.41047e-12 Force max component initial, final = 0.158706 4.12215e-12 Final line search alpha, max atom move = 1 4.12215e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 85.50 Neigh | 0.028088 | 0.028088 | 0.028088 | 0.0 | 1.88 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 2.06 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1565 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 87713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87713 -408.80421 -408.80421 64.591222 -372.10018 368.30978 197.56407 -408.80421 0 87800 -408.8045 -408.8045 -1.0444899 -1.1556561 -0.79800055 -1.1798131 -408.8045 0 87900 -408.8045 -408.8045 0.087470213 0.18973093 0.70935956 -0.63667985 -408.8045 0 88000 -408.8045 -408.8045 0.00051631534 0.0008275691 -7.5152038e-06 0.00072889212 -408.8045 0 88068 -408.8045 -408.8045 0.00055861492 0.00055010522 0.00054814714 0.00057759241 -408.8045 0 Loop time of 0.658748 on 1 procs for 355 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 = -408.804208781 -408.804498969 -408.804498969 Force two-norm initial, final = 0.481447 8.28428e-07 Force max component initial, final = 0.31813 4.93791e-07 Final line search alpha, max atom move = 1 4.93791e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57845 | 0.57845 | 0.57845 | 0.0 | 87.81 Neigh | 0.0071249 | 0.0071249 | 0.0071249 | 0.0 | 1.08 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 2.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.07 Other | | 0.05928 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 88068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88068 -408.77306 -408.77306 114.7888 -366.24784 364.96394 345.6503 -408.77306 0 88100 -408.77368 -408.77368 5.7401821 35.406802 15.363795 -33.55005 -408.77368 0 88200 -408.77372 -408.77372 -1.669476 -6.4578165 -2.2431582 3.6925466 -408.77372 0 88300 -408.77372 -408.77372 0.71535994 1.1230148 0.57026376 0.45280128 -408.77372 0 88400 -408.77372 -408.77372 -0.38921354 -0.74873558 -0.51609184 0.097186791 -408.77372 0 88500 -408.77372 -408.77372 -0.14182323 0.038345086 -0.11868723 -0.34512756 -408.77372 0 88600 -408.77372 -408.77372 -0.0010907189 -0.0011455802 -0.001147114 -0.00097946251 -408.77372 0 88700 -408.77372 -408.77372 -9.278566e-05 -5.9776111e-05 7.5687314e-05 -0.00029426818 -408.77372 0 88800 -408.77372 -408.77372 -2.1782789e-07 -1.1867784e-05 1.1261481e-05 -4.7180383e-08 -408.77372 0 88852 -408.77372 -408.77372 -1.1769495e-09 -2.022287e-09 6.2620005e-10 -2.1347615e-09 -408.77372 0 Loop time of 1.19949 on 1 procs for 784 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 = -408.773061821 -408.773724921 -408.773724921 Force two-norm initial, final = 0.539976 5.89487e-12 Force max component initial, final = 0.313141 1.82505e-12 Final line search alpha, max atom move = 1 1.82505e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 85.67 Neigh | 0.038853 | 0.038853 | 0.038853 | 0.0 | 3.24 Comm | 0.032384 | 0.032384 | 0.032384 | 0.0 | 2.70 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.09947 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88852 -408.73631 -408.73631 136.14602 -340.81368 337.63784 411.61389 -408.73631 0 88900 -408.73718 -408.73718 12.485886 -21.064403 17.141925 41.380136 -408.73718 0 89000 -408.73721 -408.73721 -0.19481724 2.1174198 -0.24538018 -2.4564914 -408.73721 0 89100 -408.73721 -408.73721 0.6829102 0.87925717 0.51428566 0.65518777 -408.73721 0 89200 -408.73721 -408.73721 -0.75117827 -0.7505714 -0.7758586 -0.72710482 -408.73721 0 89300 -408.73721 -408.73721 -0.0024656402 -0.0095494324 0.0057186767 -0.003566165 -408.73721 0 89400 -408.73721 -408.73721 -2.869085e-05 -1.7150087e-05 -1.0257938e-05 -5.8664526e-05 -408.73721 0 89500 -408.73721 -408.73721 1.1380707e-07 1.3320183e-07 7.342791e-08 1.3479146e-07 -408.73721 0 89548 -408.73721 -408.73721 -3.3767607e-09 -5.6617579e-10 -7.1344189e-09 -2.4296873e-09 -408.73721 0 Loop time of 1.14005 on 1 procs for 696 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 = -408.736311229 -408.737207835 -408.737207835 Force two-norm initial, final = 0.552315 1.51399e-11 Force max component initial, final = 0.351958 6.09975e-12 Final line search alpha, max atom move = 1 6.09975e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93798 | 0.93798 | 0.93798 | 0.0 | 82.28 Neigh | 0.032789 | 0.032789 | 0.032789 | 0.0 | 2.88 Comm | 0.048601 | 0.048601 | 0.048601 | 0.0 | 4.26 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.08 Other | | 0.1196 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 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 : 89548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89548 -408.69874 -408.69874 142.61769 -294.46643 293.4523 428.86721 -408.69874 0 89554 -408.69895 -408.69895 20.12363 89.348357 90.478122 -119.45559 -408.69895 0 Loop time of 0.0421731 on 1 procs for 6 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.698738316 -408.698950144 -408.698950144 Force two-norm initial, final = 0.523779 0.180403 Force max component initial, final = 0.366748 0.102131 Final line search alpha, max atom move = 3.08969e-07 3.15551e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032851 | 0.032851 | 0.032851 | 0.0 | 77.90 Neigh | 0.0047107 | 0.0047107 | 0.0047107 | 0.0 | 11.17 Comm | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.003231 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89554 -408.66272 -408.66272 156.1122 -153.22751 340.02248 281.54162 -408.66272 0 89600 -408.66538 -408.66538 33.456614 27.91427 45.772922 26.68265 -408.66538 0 89700 -408.66551 -408.66551 -1.1332925 -1.7787508 0.18656324 -1.8076899 -408.66551 0 89800 -408.66551 -408.66551 -0.31577458 -0.51566892 -0.1707673 -0.26088753 -408.66551 0 89900 -408.66551 -408.66551 0.023977206 0.066246252 0.020404157 -0.014718791 -408.66551 0 90000 -408.66551 -408.66551 -0.0018248621 -0.011599782 0.0037708581 0.0023543379 -408.66551 0 90100 -408.66551 -408.66551 -2.208491e-05 -0.00012677501 7.2001348e-05 -1.1481062e-05 -408.66551 0 90200 -408.66551 -408.66551 -8.8716253e-08 -4.1253409e-07 1.2220025e-07 2.4185079e-08 -408.66551 0 90300 -408.66551 -408.66551 7.1711858e-09 2.3840335e-08 -8.3333009e-10 -1.4934476e-09 -408.66551 0 90361 -408.66551 -408.66551 2.6869536e-08 4.01708e-08 2.7251471e-08 1.3186335e-08 -408.66551 0 Loop time of 1.30716 on 1 procs for 807 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.662721795 -408.665512113 -408.665512113 Force two-norm initial, final = 0.451155 4.33071e-11 Force max component initial, final = 0.290797 3.43627e-11 Final line search alpha, max atom move = 1 3.43627e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 82.59 Neigh | 0.089353 | 0.089353 | 0.089353 | 0.0 | 6.84 Comm | 0.033686 | 0.033686 | 0.033686 | 0.0 | 2.58 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.08 Other | | 0.1033 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 90361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90361 -408.63843 -408.63843 103.20127 -172.8434 177.14726 305.29995 -408.63843 0 90400 -408.63886 -408.63886 -51.571894 -92.202659 -47.591844 -14.921178 -408.63886 0 90500 -408.63888 -408.63888 -0.10177074 -0.07534072 -0.17059535 -0.059376161 -408.63888 0 90600 -408.63888 -408.63888 -0.035323224 -0.016279714 -0.063343786 -0.026346173 -408.63888 0 90700 -408.63888 -408.63888 -0.0057439885 0.0026161544 -0.014490686 -0.0053574339 -408.63888 0 90800 -408.63888 -408.63888 -2.0236203e-08 -4.6457942e-07 -5.1864384e-07 9.2251465e-07 -408.63888 0 90898 -408.63888 -408.63888 2.8874911e-09 3.7726754e-09 1.8552787e-09 3.0345193e-09 -408.63888 0 Loop time of 0.864669 on 1 procs for 537 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 = -408.638431015 -408.638878235 -408.638878235 Force two-norm initial, final = 0.34589 6.01503e-12 Force max component initial, final = 0.261133 3.22761e-12 Final line search alpha, max atom move = 1 3.22761e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74323 | 0.74323 | 0.74323 | 0.0 | 85.95 Neigh | 0.021839 | 0.021839 | 0.021839 | 0.0 | 2.53 Comm | 0.033631 | 0.033631 | 0.033631 | 0.0 | 3.89 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.06516 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 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 : 90898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90898 -408.62214 -408.62214 63.084859 -106.38742 109.32656 186.31543 -408.62214 0 90900 -408.62216 -408.62216 -2.8431991 16.98893 9.212529 -34.731057 -408.62216 0 91000 -408.62231 -408.62231 -0.56512428 -3.5884031 1.6017351 0.2912952 -408.62231 0 91100 -408.62232 -408.62232 -0.0097326253 -0.0042739811 0.00083128965 -0.025755184 -408.62232 0 91177 -408.62232 -408.62232 -0.0098947594 -0.0040042105 -0.0046215062 -0.021058562 -408.62232 0 Loop time of 0.496237 on 1 procs for 279 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 = -408.622136936 -408.622315265 -408.622315265 Force two-norm initial, final = 0.212427 1.88525e-05 Force max component initial, final = 0.159374 1.80129e-05 Final line search alpha, max atom move = 1 1.80129e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43413 | 0.43413 | 0.43413 | 0.0 | 87.48 Neigh | 0.01433 | 0.01433 | 0.01433 | 0.0 | 2.89 Comm | 0.011483 | 0.011483 | 0.011483 | 0.0 | 2.31 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.07 Other | | 0.03589 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91177 -408.61628 -408.61628 22.822964 -41.927681 40.818634 69.577939 -408.61628 0 91200 -408.61631 -408.61631 -4.5454088 -5.2844235 -3.5420668 -4.8097362 -408.61631 0 91204 -408.61631 -408.61631 -7.9277588 -5.95333 -3.2217389 -14.608208 -408.61631 0 Loop time of 0.0630071 on 1 procs for 27 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.616283972 -408.616306559 -408.616306559 Force two-norm initial, final = 0.0801282 0.0139021 Force max component initial, final = 0.05952 0.0124963 Final line search alpha, max atom move = 6.10352e-05 7.62714e-07 Iterations, force evaluations = 27 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05261 | 0.05261 | 0.05261 | 0.0 | 83.50 Neigh | 0.0029631 | 0.0029631 | 0.0029631 | 0.0 | 4.70 Comm | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 2.85 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.09 Other | | 0.005561 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 91204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91204 -408.62115 -408.62115 -25.942803 23.671071 -31.391123 -70.108356 -408.62115 0 91300 -408.62116 -408.62116 0.29980674 0.12703043 0.40425169 0.3681381 -408.62116 0 91400 -408.62116 -408.62116 -0.018372086 -0.0088596302 -0.051186298 0.0049296692 -408.62116 0 91500 -408.62116 -408.62116 -0.00093700654 -0.00094008949 -0.00011874018 -0.0017521899 -408.62116 0 91600 -408.62116 -408.62116 1.7166883e-05 1.7236388e-05 1.7488437e-05 1.6775823e-05 -408.62116 0 91629 -408.62116 -408.62116 2.000029e-09 2.8207558e-08 -7.699885e-09 -1.4507586e-08 -408.62116 0 Loop time of 0.838433 on 1 procs for 425 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 = -408.621152047 -408.621163147 -408.621163147 Force two-norm initial, final = 0.0700527 2.95396e-11 Force max component initial, final = 0.0599752 2.41295e-11 Final line search alpha, max atom move = 1 2.41295e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71166 | 0.71166 | 0.71166 | 0.0 | 84.88 Neigh | 0.0055285 | 0.0055285 | 0.0055285 | 0.0 | 0.66 Comm | 0.052257 | 0.052257 | 0.052257 | 0.0 | 6.23 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.06 Other | | 0.06839 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91629 -408.63673 -408.63673 -59.090541 95.952896 -95.660024 -177.5645 -408.63673 0 91700 -408.63688 -408.63688 7.6674748 7.1012159 10.858476 5.0427327 -408.63688 0 91800 -408.63688 -408.63688 -0.13361975 1.101087 -2.1939469 0.69200068 -408.63688 0 91900 -408.63688 -408.63688 0.31720553 0.060710755 0.38468252 0.50622332 -408.63688 0 92000 -408.63688 -408.63688 -0.16636637 -0.049073182 -0.15966157 -0.29036437 -408.63688 0 92100 -408.63688 -408.63688 7.0810347e-05 0.00076330634 -0.00056959151 1.8716206e-05 -408.63688 0 92200 -408.63688 -408.63688 6.6633831e-05 7.4974396e-05 8.8810993e-05 3.6116104e-05 -408.63688 0 92300 -408.63688 -408.63688 3.0794681e-07 3.7648986e-07 -6.9207909e-08 6.1655848e-07 -408.63688 0 92400 -408.63688 -408.63688 -1.0022841e-07 2.3020591e-07 -1.4087381e-07 -3.9001732e-07 -408.63688 0 92437 -408.63688 -408.63688 2.7090117e-09 1.3184243e-08 -3.9007683e-09 -1.1564394e-09 -408.63688 0 Loop time of 1.39427 on 1 procs for 808 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 = -408.636733165 -408.636884731 -408.636884731 Force two-norm initial, final = 0.196657 1.25184e-11 Force max component initial, final = 0.151897 1.1277e-11 Final line search alpha, max atom move = 1 1.1277e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 87.35 Neigh | 0.042491 | 0.042491 | 0.042491 | 0.0 | 3.05 Comm | 0.031664 | 0.031664 | 0.031664 | 0.0 | 2.27 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.07 Other | | 0.1009 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 92437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92437 -408.66196 -408.66196 -95.120796 159.91267 -160.37907 -284.89599 -408.66196 0 92500 -408.66234 -408.66234 -28.195279 -5.3386882 -34.606997 -44.640153 -408.66234 0 92600 -408.66236 -408.66236 1.3486448 0.62669622 1.7788648 1.6403735 -408.66236 0 92695 -408.66236 -408.66236 -0.045785837 -0.073291209 -0.012858346 -0.051207957 -408.66236 0 Loop time of 0.387738 on 1 procs for 258 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.661957536 -408.662355401 -408.662355401 Force two-norm initial, final = 0.320261 8.6071e-05 Force max component initial, final = 0.243702 6.26806e-05 Final line search alpha, max atom move = 1 6.26806e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3124 | 0.3124 | 0.3124 | 0.0 | 80.57 Neigh | 0.0318 | 0.0318 | 0.0318 | 0.0 | 8.20 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 3.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.08 Other | | 0.03149 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 92695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92695 -408.69507 -408.69507 -124.03231 216.39605 -220.63333 -367.85964 -408.69507 0 92700 -408.69542 -408.69542 -38.059894 205.81559 173.98225 -493.97753 -408.69542 0 92800 -408.69574 -408.69574 -1.0423811 -0.94737362 -1.0787987 -1.100971 -408.69574 0 92900 -408.69574 -408.69574 -0.12799464 0.43496911 0.092859431 -0.91181245 -408.69574 0 93000 -408.69574 -408.69574 -0.12973914 0.47327711 0.0052562174 -0.86775074 -408.69574 0 93100 -408.69574 -408.69574 0.00054520037 -0.0041144633 -0.011459133 0.017209197 -408.69574 0 93200 -408.69574 -408.69574 -1.3628857e-05 5.4282225e-06 -1.3377112e-05 -3.2937681e-05 -408.69574 0 93300 -408.69574 -408.69574 -2.2068546e-09 5.8789543e-09 -1.2752209e-09 -1.1224297e-08 -408.69574 0 93400 -408.69574 -408.69574 1.9938767e-09 -1.1382486e-08 -3.7398734e-09 2.110399e-08 -408.69574 0 93420 -408.69574 -408.69574 8.4825949e-10 1.259918e-09 2.1360801e-10 1.0712525e-09 -408.69574 0 Loop time of 1.46124 on 1 procs for 725 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 = -408.695068354 -408.695744931 -408.695744931 Force two-norm initial, final = 0.422351 1.87688e-12 Force max component initial, final = 0.314646 1.07735e-12 Final line search alpha, max atom move = 1 1.07735e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 83.88 Neigh | 0.038272 | 0.038272 | 0.038272 | 0.0 | 2.62 Comm | 0.069774 | 0.069774 | 0.069774 | 0.0 | 4.78 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.1264 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 93420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93420 -408.73263 -408.73263 -138.14791 273.64704 -274.11953 -413.97123 -408.73263 0 93500 -408.7335 -408.7335 -19.369451 -22.349352 -9.5252857 -26.233715 -408.7335 0 93600 -408.73351 -408.73351 -0.43504874 -0.82470946 -0.73345865 0.25302188 -408.73351 0 93700 -408.73351 -408.73351 -0.069180406 -0.091822812 0.071140577 -0.18685898 -408.73351 0 93800 -408.73351 -408.73351 -0.26598912 -0.16664672 -0.30886668 -0.32245397 -408.73351 0 93900 -408.73351 -408.73351 0.0026134009 0.0021949481 0.0022934331 0.0033518214 -408.73351 0 94000 -408.73351 -408.73351 0.00018395724 6.2712563e-05 -3.8340146e-05 0.00052749932 -408.73351 0 94004 -408.73351 -408.73351 -0.00097331633 -0.0015241519 -0.00057331457 -0.00082248254 -408.73351 0 Loop time of 0.763267 on 1 procs for 584 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 = -408.732628392 -408.733508368 -408.733508368 Force two-norm initial, final = 0.49726 1.66103e-06 Force max component initial, final = 0.354052 1.30307e-06 Final line search alpha, max atom move = 1 1.30307e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64772 | 0.64772 | 0.64772 | 0.0 | 84.86 Neigh | 0.030407 | 0.030407 | 0.030407 | 0.0 | 3.98 Comm | 0.022026 | 0.022026 | 0.022026 | 0.0 | 2.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.06241 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 94004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94004 -408.7703 -408.7703 -135.92276 320.70322 -316.55335 -411.91815 -408.7703 0 94100 -408.7712 -408.7712 4.6425103 -18.261663 -0.80586559 32.995059 -408.7712 0 94200 -408.77121 -408.77121 0.53849668 1.4197637 0.32779745 -0.13207107 -408.77121 0 94300 -408.77121 -408.77121 0.88139531 1.7127702 1.3311205 -0.39970481 -408.77121 0 94400 -408.77121 -408.77121 0.0040099203 0.017721513 -0.019445742 0.01375399 -408.77121 0 94500 -408.77121 -408.77121 6.2536834e-05 -4.8792659e-05 0.00042918763 -0.00019278447 -408.77121 0 94600 -408.77121 -408.77121 -2.8268862e-06 2.8527382e-06 5.7462313e-06 -1.7079628e-05 -408.77121 0 94700 -408.77121 -408.77121 -2.228419e-06 -2.5622451e-06 -2.1765934e-06 -1.9464184e-06 -408.77121 0 94786 -408.77121 -408.77121 -4.1259798e-09 -2.4389884e-09 1.9211569e-08 -2.915052e-08 -408.77121 0 Loop time of 1.58335 on 1 procs for 782 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 = -408.770304567 -408.771207911 -408.771207911 Force two-norm initial, final = 0.533655 3.68681e-11 Force max component initial, final = 0.352258 2.49311e-11 Final line search alpha, max atom move = 1 2.49311e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 81.83 Neigh | 0.083202 | 0.083202 | 0.083202 | 0.0 | 5.25 Comm | 0.049313 | 0.049313 | 0.049313 | 0.0 | 3.11 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.05 Other | | 0.1541 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 94786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94786 -408.80328 -408.80328 -118.57082 346.86223 -348.89586 -353.67882 -408.80328 0 94800 -408.80386 -408.80386 -15.911323 60.822922 4.6471302 -113.20402 -408.80386 0 94900 -408.80398 -408.80398 -4.2367802 -14.87712 5.7722317 -3.6054523 -408.80398 0 95000 -408.80398 -408.80398 -0.91228806 -1.5359004 -0.57101701 -0.62994676 -408.80398 0 95100 -408.80398 -408.80398 -0.0070263265 -0.26085193 -0.096300958 0.33607391 -408.80398 0 95200 -408.80398 -408.80398 -0.0027327331 -0.0024953372 -0.0026912597 -0.0030116025 -408.80398 0 95300 -408.80398 -408.80398 -3.4530794e-05 -1.2817253e-05 -4.3379659e-05 -4.739547e-05 -408.80398 0 95335 -408.80398 -408.80398 -8.2138812e-08 -6.6553606e-08 -9.2238919e-08 -8.7623911e-08 -408.80398 0 Loop time of 0.761331 on 1 procs for 549 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.803277145 -408.803980123 -408.803980123 Force two-norm initial, final = 0.52671 1.49165e-10 Force max component initial, final = 0.302422 7.88836e-11 Final line search alpha, max atom move = 1 7.88836e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 82.93 Neigh | 0.045658 | 0.045658 | 0.045658 | 0.0 | 6.00 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 2.37 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.07 Other | | 0.0656 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 95335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95335 -408.82391 -408.82391 -71.945465 364.30002 -360.04589 -220.09052 -408.82391 0 95400 -408.82463 -408.82463 -0.95097345 0.012251587 0.84539233 -3.7105643 -408.82463 0 95500 -408.82463 -408.82463 0.52941269 0.42849856 0.90558292 0.2541566 -408.82463 0 95548 -408.82463 -408.82463 -0.0065016887 0.0025044771 -0.0093830129 -0.01262653 -408.82463 0 Loop time of 0.251994 on 1 procs for 213 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 = -408.823906344 -408.82463225 -408.82463225 Force two-norm initial, final = 0.480375 2.97224e-05 Force max component initial, final = 0.311476 1.07963e-05 Final line search alpha, max atom move = 1 1.07963e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2143 | 0.2143 | 0.2143 | 0.0 | 85.04 Neigh | 0.011119 | 0.011119 | 0.011119 | 0.0 | 4.41 Comm | 0.0068939 | 0.0068939 | 0.0068939 | 0.0 | 2.74 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.10 Other | | 0.0194 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 95548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95548 -408.82595 -408.82595 -3.0267731 357.24699 -349.44408 -16.883228 -408.82595 0 95600 -408.82605 -408.82605 -0.67298026 0.88835328 -1.7031219 -1.2041721 -408.82605 0 95700 -408.82605 -408.82605 0.042044466 0.14600642 -0.02527689 0.0054038704 -408.82605 0 95800 -408.82605 -408.82605 -0.17491141 -0.10177286 -0.14737634 -0.27558502 -408.82605 0 95900 -408.82605 -408.82605 -0.001934774 -0.0013486076 0.012342079 -0.016797793 -408.82605 0 96000 -408.82605 -408.82605 -0.00075052693 -0.00085788474 -0.00069646902 -0.00069722705 -408.82605 0 96100 -408.82605 -408.82605 1.1369895e-08 1.5835719e-07 -2.2143165e-07 9.7184152e-08 -408.82605 0 96200 -408.82605 -408.82605 1.8170789e-11 5.6632326e-09 4.0103595e-10 -6.0097562e-09 -408.82605 0 96218 -408.82605 -408.82605 -1.166943e-08 -9.2323711e-09 -2.9535192e-09 -2.2822399e-08 -408.82605 0 Loop time of 0.937572 on 1 procs for 670 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 = -408.825950674 -408.826046364 -408.826046364 Force two-norm initial, final = 0.427526 2.16133e-11 Force max component initial, final = 0.305429 1.95122e-11 Final line search alpha, max atom move = 1 1.95122e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83362 | 0.83362 | 0.83362 | 0.0 | 88.91 Neigh | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.10 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 2.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.07 Other | | 0.08288 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 96218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96218 -408.80406 -408.80406 80.128098 320.14431 -319.84425 240.08424 -408.80406 0 96300 -408.80441 -408.80441 -2.3827003 0.58684886 -2.7176741 -5.0172757 -408.80441 0 96400 -408.80441 -408.80441 0.0059905572 0.25881237 1.8149141 -2.0557548 -408.80441 0 96500 -408.80441 -408.80441 0.39082849 -0.1864839 0.51181051 0.84715887 -408.80441 0 96600 -408.80441 -408.80441 0.0096552264 0.092673942 -0.16227597 0.098567711 -408.80441 0 96700 -408.80441 -408.80441 0.0016346868 0.0018556806 0.00191592 0.0011324597 -408.80441 0 96800 -408.80441 -408.80441 0.00012566805 -0.00033111997 0.00037936 0.00032876412 -408.80441 0 96900 -408.80441 -408.80441 6.0247108e-05 0.00015779845 7.334563e-05 -5.0402758e-05 -408.80441 0 97000 -408.80441 -408.80441 -1.4914095e-08 4.1391586e-07 7.2002986e-08 -5.3066113e-07 -408.80441 0 97100 -408.80441 -408.80441 -2.5039948e-08 -1.8476278e-08 2.055174e-08 -7.7195305e-08 -408.80441 0 97116 -408.80441 -408.80441 8.7044727e-09 4.9799495e-09 6.6966751e-09 1.4436794e-08 -408.80441 0 Loop time of 1.78497 on 1 procs for 898 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 = -408.804061544 -408.804411712 -408.804411712 Force two-norm initial, final = 0.442809 1.50604e-11 Force max component initial, final = 0.273707 1.2342e-11 Final line search alpha, max atom move = 1 1.2342e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 86.80 Neigh | 0.0096245 | 0.0096245 | 0.0096245 | 0.0 | 0.54 Comm | 0.050579 | 0.050579 | 0.050579 | 0.0 | 2.83 Output | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.03 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1739 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 97116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97116 -408.75593 -408.75593 176.26356 262.79454 -268.87953 534.87569 -408.75593 0 97200 -408.7573 -408.7573 6.8308391 11.730902 -3.640527 12.402143 -408.7573 0 97300 -408.75732 -408.75732 0.88123815 1.2098005 1.2534675 0.18044645 -408.75732 0 97400 -408.75732 -408.75732 0.62806222 -0.42475157 1.123761 1.1851773 -408.75732 0 97500 -408.75732 -408.75732 0.076924277 0.64897707 -0.17929511 -0.23890913 -408.75732 0 97600 -408.75732 -408.75732 0.0036131571 -0.010598763 0.0044166204 0.017021614 -408.75732 0 97700 -408.75732 -408.75732 0.00017295489 0.0022811715 -0.00085411382 -0.00090819299 -408.75732 0 97800 -408.75732 -408.75732 7.6558889e-05 -0.00021744188 1.1678994e-06 0.00044595065 -408.75732 0 97900 -408.75732 -408.75732 3.3060482e-09 -4.2546883e-08 5.9127092e-08 -6.6620652e-09 -408.75732 0 97969 -408.75732 -408.75732 -1.0037635e-09 -4.2029887e-09 -3.3667655e-10 1.5283749e-09 -408.75732 0 Loop time of 1.31172 on 1 procs for 853 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 = -408.755927711 -408.757316534 -408.757316534 Force two-norm initial, final = 0.577367 7.38662e-12 Force max component initial, final = 0.457318 3.59357e-12 Final line search alpha, max atom move = 1 3.59357e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 86.72 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 2.28 Comm | 0.044849 | 0.044849 | 0.044849 | 0.0 | 3.42 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.07 Other | | 0.09828 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 97969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97969 -408.6839 -408.6839 267.14421 187.59257 -206.17242 820.01247 -408.6839 0 98000 -408.68683 -408.68683 -13.888134 118.90045 -63.610636 -96.954218 -408.68683 0 98100 -408.687 -408.687 2.8772522 -6.0591913 11.077988 3.6129605 -408.687 0 98200 -408.68701 -408.68701 -1.0590511 -1.5035389 -0.17573997 -1.4978744 -408.68701 0 98300 -408.68701 -408.68701 -0.2464542 0.0030306972 -0.10880444 -0.63358887 -408.68701 0 98400 -408.68701 -408.68701 -0.035130299 0.042941239 -0.10945702 -0.038875116 -408.68701 0 98500 -408.68701 -408.68701 -0.025523142 -0.033041717 0.0014447831 -0.044972492 -408.68701 0 98598 -408.68701 -408.68701 -0.0022641798 -0.0034646164 -0.0016962316 -0.0016316913 -408.68701 0 Loop time of 1.17931 on 1 procs for 629 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.683898102 -408.687005903 -408.687005903 Force two-norm initial, final = 0.772886 4.06581e-06 Force max component initial, final = 0.701199 2.96321e-06 Final line search alpha, max atom move = 1 2.96321e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9381 | 0.9381 | 0.9381 | 0.0 | 79.55 Neigh | 0.076233 | 0.076233 | 0.076233 | 0.0 | 6.46 Comm | 0.074434 | 0.074434 | 0.074434 | 0.0 | 6.31 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.05 Other | | 0.08982 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 98598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98598 -408.59315 -408.59315 345.26779 107.48964 -136.94561 1065.2593 -408.59315 0 98600 -408.59351 -408.59351 -3.3181435 68.956543 84.055023 -162.966 -408.59351 0 98700 -408.59818 -408.59818 -11.785551 -0.79935219 -19.2708 -15.286501 -408.59818 0 98800 -408.5982 -408.5982 -3.006409 -4.4536876 -1.2421822 -3.3233574 -408.5982 0 98900 -408.5982 -408.5982 -0.71826532 -0.29901228 -1.4115785 -0.44420515 -408.5982 0 99000 -408.5982 -408.5982 0.033435234 -0.068579954 0.23156118 -0.062675522 -408.5982 0 99078 -408.5982 -408.5982 0.0053519875 -0.0036537533 0.030181738 -0.010472022 -408.5982 0 Loop time of 0.913565 on 1 procs for 480 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 = -408.593151418 -408.598204577 -408.598204577 Force two-norm initial, final = 0.966011 3.11626e-05 Force max component initial, final = 0.911093 2.58238e-05 Final line search alpha, max atom move = 1 2.58238e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7747 | 0.7747 | 0.7747 | 0.0 | 84.80 Neigh | 0.043537 | 0.043537 | 0.043537 | 0.0 | 4.77 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.06 Other | | 0.06055 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 99078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99078 -408.49154 -408.49154 397.34479 32.234669 -79.450888 1239.2506 -408.49154 0 99100 -408.49756 -408.49756 -146.17089 -150.3708 -179.48627 -108.65559 -408.49756 0 99200 -408.49816 -408.49816 5.7451937 12.080128 -15.259049 20.414502 -408.49816 0 99300 -408.49817 -408.49817 -0.56198146 2.7868239 -6.2741651 1.8013968 -408.49817 0 99400 -408.49817 -408.49817 -0.013791766 0.063298562 -0.067412561 -0.037261298 -408.49817 0 99500 -408.49817 -408.49817 -1.2134621e-05 -2.9591356e-05 1.1975236e-05 -1.8787744e-05 -408.49817 0 99600 -408.49817 -408.49817 -7.028736e-09 -2.3566392e-08 -1.9052899e-08 2.1533083e-08 -408.49817 0 99692 -408.49817 -408.49817 1.7125563e-08 1.9570552e-09 2.0870821e-08 2.8548813e-08 -408.49817 0 Loop time of 0.866856 on 1 procs for 614 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 = -408.491544308 -408.498166636 -408.498166636 Force two-norm initial, final = 1.11188 3.128e-11 Force max component initial, final = 1.06018 2.44178e-11 Final line search alpha, max atom move = 1 2.44178e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69599 | 0.69599 | 0.69599 | 0.0 | 80.29 Neigh | 0.075392 | 0.075392 | 0.075392 | 0.0 | 8.70 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 2.38 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.07415 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 99692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99692 -408.38551 -408.38551 428.83485 -27.698519 -27.680225 1341.8833 -408.38551 0 99700 -408.39144 -408.39144 344.26102 -107.44096 635.97065 504.25336 -408.39144 0 99800 -408.39294 -408.39294 -9.213433 -13.097047 -28.364409 13.821157 -408.39294 0 99900 -408.39299 -408.39299 2.3082788 5.4731739 -0.11447493 1.5661376 -408.39299 0 100000 -408.39299 -408.39299 -0.034099706 -1.9996934 0.16319177 1.7342025 -408.39299 0 100100 -408.39299 -408.39299 -0.12846144 -0.20027667 -0.027613675 -0.15749399 -408.39299 0 100200 -408.39299 -408.39299 0.0042163291 0.0036448042 0.0035447888 0.0054593942 -408.39299 0 100300 -408.39299 -408.39299 0.00083836848 0.002617222 -0.0023690857 0.0022669692 -408.39299 0 100400 -408.39299 -408.39299 3.9759626e-07 0.00023270252 1.5048675e-05 -0.00024655841 -408.39299 0 100500 -408.39299 -408.39299 1.0492232e-08 1.3644132e-08 4.9703107e-09 1.2862254e-08 -408.39299 0 100508 -408.39299 -408.39299 1.7710906e-09 -2.8251328e-09 2.9642558e-09 5.1741489e-09 -408.39299 0 Loop time of 1.29444 on 1 procs for 816 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 = -408.385505149 -408.392989128 -408.392989128 Force two-norm initial, final = 1.20014 1.19546e-11 Force max component initial, final = 1.14835 4.42692e-12 Final line search alpha, max atom move = 1 4.42692e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 86.62 Neigh | 0.03635 | 0.03635 | 0.03635 | 0.0 | 2.81 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 2.03 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.06 Other | | 0.1096 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100508 -408.28232 -408.28232 428.47582 -70.154031 6.8432839 1348.7382 -408.28232 0 100600 -408.28972 -408.28972 37.17704 27.344199 51.489506 32.697414 -408.28972 0 100700 -408.28977 -408.28977 1.3246742 0.24534126 2.0728528 1.6558285 -408.28977 0 100800 -408.28977 -408.28977 0.8841691 1.2684821 0.13710927 1.246916 -408.28977 0 100900 -408.28977 -408.28977 -0.12874614 -0.15345026 -0.14706865 -0.085719498 -408.28977 0 101000 -408.28977 -408.28977 -0.15136751 -0.11602588 -0.10405848 -0.23401816 -408.28977 0 101100 -408.28977 -408.28977 -0.0055300288 -0.0059773583 -0.0012796026 -0.0093331256 -408.28977 0 101200 -408.28977 -408.28977 -4.5339567e-05 -0.0015820242 0.0010326035 0.00041340198 -408.28977 0 101300 -408.28977 -408.28977 1.4595465e-08 6.652741e-08 8.7181897e-08 -1.0992291e-07 -408.28977 0 101341 -408.28977 -408.28977 -3.5538809e-08 -2.5144744e-08 -5.6223e-08 -2.5248685e-08 -408.28977 0 Loop time of 1.01251 on 1 procs for 833 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 = -408.282315216 -408.289769148 -408.289769148 Force two-norm initial, final = 1.20677 6.70386e-11 Force max component initial, final = 1.15463 4.81487e-11 Final line search alpha, max atom move = 1 4.81487e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87678 | 0.87678 | 0.87678 | 0.0 | 86.59 Neigh | 0.032248 | 0.032248 | 0.032248 | 0.0 | 3.18 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 2.59 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.08 Other | | 0.0762 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 67 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 : 101341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101341 -408.18624 -408.18624 408.04146 -101.84952 31.097755 1294.8761 -408.18624 0 101400 -408.19286 -408.19286 -18.567347 -16.276356 -24.440752 -14.984932 -408.19286 0 101500 -408.19301 -408.19301 -1.3137558 -3.2628673 -1.1743355 0.49593539 -408.19301 0 101600 -408.19301 -408.19301 1.6722416 1.6997518 1.6607153 1.6562577 -408.19301 0 101700 -408.19301 -408.19301 0.026655084 0.023575633 0.030342746 0.026046873 -408.19301 0 101800 -408.19301 -408.19301 -2.0225553e-08 -2.3678293e-07 3.8049967e-07 -2.043934e-07 -408.19301 0 101900 -408.19301 -408.19301 -5.2496551e-09 -5.6652192e-09 -7.5721952e-09 -2.5115508e-09 -408.19301 0 101949 -408.19301 -408.19301 6.0451085e-09 -5.7229714e-09 1.5765587e-08 8.0927101e-09 -408.19301 0 Loop time of 1.32443 on 1 procs for 608 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 = -408.186235783 -408.193013906 -408.193013906 Force two-norm initial, final = 1.15995 1.60337e-11 Force max component initial, final = 1.10894 1.35062e-11 Final line search alpha, max atom move = 1 1.35062e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 82.48 Neigh | 0.065951 | 0.065951 | 0.065951 | 0.0 | 4.98 Comm | 0.034571 | 0.034571 | 0.034571 | 0.0 | 2.61 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1308 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 101949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101949 -408.09966 -408.09966 375.33305 -113.56553 44.653736 1194.911 -408.09966 0 101964 -408.10452 -408.10452 73.671109 -109.50427 229.24673 101.27086 -408.10452 0 Loop time of 0.087337 on 1 procs for 15 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.099664078 -408.104518592 -408.104518592 Force two-norm initial, final = 1.07142 0.237618 Force max component initial, final = 1.02371 0.196485 Final line search alpha, max atom move = 1.94147e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069209 | 0.069209 | 0.069209 | 0.0 | 79.24 Neigh | 0.013649 | 0.013649 | 0.013649 | 0.0 | 15.63 Comm | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Other | | 0.002993 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 101964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101964 -408.02044 -408.02044 417.43405 -221.68207 283.59577 1190.3884 -408.02044 0 101966 -408.02072 -408.02072 -89.618042 -472.06899 -132.67596 335.89082 -408.02072 0 Loop time of 0.0575321 on 1 procs for 2 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.020439464 -408.02071624 -408.02071624 Force two-norm initial, final = 1.10253 0.581401 Force max component initial, final = 1.02013 0.404721 Final line search alpha, max atom move = 2.35637e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045139 | 0.045139 | 0.045139 | 0.0 | 78.46 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 1.58 Comm | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.03 Other | | 0.01079 | | | 18.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101966 -407.94258 -407.94258 227.39446 -593.42244 -77.505567 1353.1114 -407.94258 0 102000 -407.96135 -407.96135 -313.82325 -355.41869 -327.06372 -258.98735 -407.96135 0 102043 -407.96271 -407.96271 -160.24213 -98.146289 -242.34882 -140.23128 -407.96271 0 Loop time of 0.145068 on 1 procs for 77 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.942581225 -407.962707306 -407.962707306 Force two-norm initial, final = 1.37474 0.25774 Force max component initial, final = 1.16 0.20779 Final line search alpha, max atom move = 1.76071e-07 3.65858e-08 Iterations, force evaluations = 77 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095435 | 0.095435 | 0.095435 | 0.0 | 65.79 Neigh | 0.03543 | 0.03543 | 0.03543 | 0.0 | 24.42 Comm | 0.0052073 | 0.0052073 | 0.0052073 | 0.0 | 3.59 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.07 Other | | 0.008872 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 102043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102043 -407.90753 -407.90753 73.66626 -188.59758 -199.04151 608.63786 -407.90753 0 102100 -407.9106 -407.9106 7.9739171 -20.136485 -1.9421918 46.000428 -407.9106 0 102200 -407.91089 -407.91089 -44.501564 -27.165281 -47.677051 -58.662362 -407.91089 0 102300 -407.9109 -407.9109 0.46722816 0.49626551 0.39887516 0.50654382 -407.9109 0 102400 -407.9109 -407.9109 -0.824015 0.27555729 -1.4983684 -1.2492339 -407.9109 0 102500 -407.9109 -407.9109 0.0074631283 -0.024481883 -0.00071172735 0.047582995 -407.9109 0 102600 -407.9109 -407.9109 0.018425216 0.0076592635 0.017626901 0.029989485 -407.9109 0 102605 -407.9109 -407.9109 -0.0054850145 -0.0056386794 0.01642344 -0.027239804 -407.9109 0 Loop time of 0.776379 on 1 procs for 562 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 = -407.907533194 -407.910895319 -407.910895319 Force two-norm initial, final = 0.605537 2.79391e-05 Force max component initial, final = 0.521999 2.33594e-05 Final line search alpha, max atom move = 1 2.33594e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6226 | 0.6226 | 0.6226 | 0.0 | 80.19 Neigh | 0.051677 | 0.051677 | 0.051677 | 0.0 | 6.66 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 3.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.07 Other | | 0.07757 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 102605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102605 -407.87033 -407.87033 174.58669 -67.421893 36.063613 555.11835 -407.87033 0 102700 -407.87156 -407.87156 1.9916556 2.2368396 3.1652518 0.57287545 -407.87156 0 102800 -407.87156 -407.87156 -0.1452168 -0.82632777 1.8947587 -1.5040814 -407.87156 0 102900 -407.87156 -407.87156 0.077188218 0.23305918 -0.12908551 0.12759099 -407.87156 0 103000 -407.87156 -407.87156 1.0761859e-06 -0.033605654 -0.01529729 0.048906172 -407.87156 0 103100 -407.87156 -407.87156 2.2384778e-05 2.1085537e-05 2.3668478e-05 2.2400321e-05 -407.87156 0 103200 -407.87156 -407.87156 1.7807526e-08 -3.8582139e-08 -6.7862324e-08 1.5986704e-07 -407.87156 0 103300 -407.87156 -407.87156 -1.4609976e-08 -3.4562697e-09 -3.721644e-08 -3.157218e-09 -407.87156 0 103317 -407.87156 -407.87156 3.0769384e-11 3.8980443e-10 6.2579447e-10 -9.2329074e-10 -407.87156 0 Loop time of 0.974396 on 1 procs for 712 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.870331826 -407.871562347 -407.871562347 Force two-norm initial, final = 0.498645 2.17361e-12 Force max component initial, final = 0.476163 7.9194e-13 Final line search alpha, max atom move = 1 7.9194e-13 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79955 | 0.79955 | 0.79955 | 0.0 | 82.06 Neigh | 0.059732 | 0.059732 | 0.059732 | 0.0 | 6.13 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 3.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.08141 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103317 -407.8448 -407.8448 115.86782 -47.188946 23.496106 371.29629 -407.8448 0 103341 -407.84529 -407.84529 48.39535 27.388794 73.424654 44.372603 -407.84529 0 Loop time of 0.108402 on 1 procs for 24 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.844801516 -407.845291663 -407.845291663 Force two-norm initial, final = 0.333718 0.0797371 Force max component initial, final = 0.318546 0.0629998 Final line search alpha, max atom move = 1.58001e-06 9.95401e-08 Iterations, force evaluations = 24 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088229 | 0.088229 | 0.088229 | 0.0 | 81.39 Neigh | 0.01197 | 0.01197 | 0.01197 | 0.0 | 11.04 Comm | 0.004689 | 0.004689 | 0.004689 | 0.0 | 4.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.03 Other | | 0.003478 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 103341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103341 -407.83096 -407.83096 111.86214 3.1374412 85.78727 246.66171 -407.83096 0 103400 -407.83127 -407.83127 9.5896075 -9.7298186 38.295844 0.20279693 -407.83127 0 103500 -407.83129 -407.83129 -0.86425043 -1.3892551 -0.080422578 -1.1230736 -407.83129 0 103600 -407.83129 -407.83129 -0.48515365 -0.24727497 -0.61118703 -0.59699893 -407.83129 0 103700 -407.83129 -407.83129 0.19946373 0.10833465 0.30297978 0.18707676 -407.83129 0 103784 -407.83129 -407.83129 -0.00036530847 -0.0044501415 0.00033544125 0.0030187748 -407.83129 0 Loop time of 1.05885 on 1 procs for 443 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 = -407.830962349 -407.831293906 -407.831293906 Force two-norm initial, final = 0.232112 6.60797e-06 Force max component initial, final = 0.211636 3.81873e-06 Final line search alpha, max atom move = 1 3.81873e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87298 | 0.87298 | 0.87298 | 0.0 | 82.45 Neigh | 0.022357 | 0.022357 | 0.022357 | 0.0 | 2.11 Comm | 0.030413 | 0.030413 | 0.030413 | 0.0 | 2.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.1326 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 103784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103784 -407.83045 -407.83045 3.7252299 -0.83115004 0.10846021 11.898379 -407.83045 0 103800 -407.83045 -407.83045 -0.062591486 3.0632759 -3.300637 0.049586688 -407.83045 0 103900 -407.83045 -407.83045 0.002218199 -0.036474865 0.014607503 0.028521959 -407.83045 0 104000 -407.83045 -407.83045 1.5692381e-05 0.00024862022 -0.00012447031 -7.7072766e-05 -407.83045 0 104100 -407.83045 -407.83045 3.0628071e-07 -3.9757757e-06 -1.1264772e-06 6.021095e-06 -407.83045 0 104136 -407.83045 -407.83045 2.3437416e-06 1.222674e-06 3.3901932e-06 2.4183577e-06 -407.83045 0 Loop time of 0.702747 on 1 procs for 352 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 = -407.83044535 -407.830445936 -407.830445936 Force two-norm initial, final = 0.0106191 3.87559e-09 Force max component initial, final = 0.01021 2.90912e-09 Final line search alpha, max atom move = 1 2.90912e-09 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63082 | 0.63082 | 0.63082 | 0.0 | 89.76 Neigh | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.13 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.94 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.05 Other | | 0.04987 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 104136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104136 -407.84213 -407.84213 -51.175639 21.823053 -11.698134 -163.65184 -407.84213 0 104200 -407.84224 -407.84224 0.62255924 1.2734226 -0.23223259 0.82648769 -407.84224 0 104300 -407.84224 -407.84224 0.17974569 -0.24651875 0.11503144 0.67072438 -407.84224 0 104400 -407.84224 -407.84224 0.019904246 -0.089332187 0.029418595 0.11962633 -407.84224 0 104500 -407.84224 -407.84224 -0.0053283496 0.010220604 -0.029873085 0.0036674319 -407.84224 0 104600 -407.84224 -407.84224 -0.0052348845 -0.0063396913 -0.0050403977 -0.0043245644 -407.84224 0 104700 -407.84224 -407.84224 -1.1659723e-05 -1.8154125e-05 -8.2425599e-06 -8.5824827e-06 -407.84224 0 104800 -407.84224 -407.84224 -6.6367684e-08 -3.4990275e-07 -7.3403977e-07 8.8483947e-07 -407.84224 0 104847 -407.84224 -407.84224 5.8435397e-08 8.2121547e-08 -1.1683593e-08 1.0486824e-07 -407.84224 0 Loop time of 1.12411 on 1 procs for 711 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 = -407.842125225 -407.842237165 -407.842237165 Force two-norm initial, final = 0.147239 1.14955e-10 Force max component initial, final = 0.14043 8.99883e-11 Final line search alpha, max atom move = 1 8.99883e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96604 | 0.96604 | 0.96604 | 0.0 | 85.94 Neigh | 0.012171 | 0.012171 | 0.012171 | 0.0 | 1.08 Comm | 0.049923 | 0.049923 | 0.049923 | 0.0 | 4.44 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.09513 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 104847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104847 -407.86623 -407.86623 -104.90103 43.229591 -22.875501 -335.05718 -407.86623 0 104855 -407.86651 -407.86651 34.904795 -114.81697 16.251948 203.27941 -407.86651 0 Loop time of 0.0686278 on 1 procs for 8 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.866227767 -407.866505407 -407.866505407 Force two-norm initial, final = 0.301258 0.211971 Force max component initial, final = 0.287496 0.174456 Final line search alpha, max atom move = 2.18662e-07 3.8147e-08 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057048 | 0.057048 | 0.057048 | 0.0 | 83.13 Neigh | 0.0073514 | 0.0073514 | 0.0073514 | 0.0 | 10.71 Comm | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.00278 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 104855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104855 -407.90187 -407.90187 -120.83457 -54.937355 -16.044846 -291.52152 -407.90187 0 104900 -407.90473 -407.90473 40.520606 120.5693 -28.295634 29.288155 -407.90473 0 105000 -407.90489 -407.90489 4.6458 -10.725378 13.627602 11.035176 -407.90489 0 105100 -407.9049 -407.9049 0.3132862 -0.20177258 -0.26831172 1.4099429 -407.9049 0 105200 -407.9049 -407.9049 0.086092348 0.18373815 -0.31584247 0.39038136 -407.9049 0 105300 -407.9049 -407.9049 -0.087576438 -0.073823376 -0.10053442 -0.088371515 -407.9049 0 105400 -407.9049 -407.9049 1.4736866e-06 -0.00010537515 -4.5665868e-05 0.00015546208 -407.9049 0 105500 -407.9049 -407.9049 4.7090547e-06 2.5251322e-06 2.3905775e-06 9.2114544e-06 -407.9049 0 105569 -407.9049 -407.9049 -2.8802037e-09 -6.0247975e-08 1.5004858e-08 3.6602505e-08 -407.9049 0 Loop time of 1.07645 on 1 procs for 714 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 = -407.901874922 -407.904897829 -407.904897829 Force two-norm initial, final = 0.314343 1.02468e-10 Force max component initial, final = 0.250114 5.16841e-11 Final line search alpha, max atom move = 1 5.16841e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87333 | 0.87333 | 0.87333 | 0.0 | 81.13 Neigh | 0.077856 | 0.077856 | 0.077856 | 0.0 | 7.23 Comm | 0.033501 | 0.033501 | 0.033501 | 0.0 | 3.11 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.0909 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 105569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105569 -407.95342 -407.95342 -210.16417 75.171338 -41.339476 -664.32439 -407.95342 0 105600 -407.95514 -407.95514 -10.558269 -79.652814 27.280839 20.697169 -407.95514 0 105700 -407.95533 -407.95533 -4.7218235 -4.3811351 5.5224631 -15.306799 -407.95533 0 105800 -407.95534 -407.95534 -0.90957455 -1.0027816 -0.43575443 -1.2901876 -407.95534 0 105900 -407.95534 -407.95534 -0.097543398 0.065533733 -0.24137648 -0.11678745 -407.95534 0 106000 -407.95534 -407.95534 -0.0005379535 -0.0014163246 -0.0012963763 0.0010988404 -407.95534 0 106100 -407.95534 -407.95534 -2.1126077e-05 -2.6885762e-05 -0.00033729183 0.00030079936 -407.95534 0 106200 -407.95534 -407.95534 3.3755083e-08 1.629218e-07 8.1234123e-09 -6.9779966e-08 -407.95534 0 106300 -407.95534 -407.95534 -1.5568409e-07 -3.2207796e-07 2.6427259e-08 -1.7140158e-07 -407.95534 0 106391 -407.95534 -407.95534 2.5208719e-09 4.0605776e-09 2.6752333e-09 8.268047e-10 -407.95534 0 Loop time of 1.08577 on 1 procs for 822 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 = -407.953423591 -407.95533596 -407.95533596 Force two-norm initial, final = 0.596067 5.5527e-12 Force max component initial, final = 0.569853 3.48202e-12 Final line search alpha, max atom move = 1 3.48202e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9133 | 0.9133 | 0.9133 | 0.0 | 84.12 Neigh | 0.027144 | 0.027144 | 0.027144 | 0.0 | 2.50 Comm | 0.029339 | 0.029339 | 0.029339 | 0.0 | 2.70 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.08 Other | | 0.115 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 106391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106391 -408.01534 -408.01534 -256.5434 87.898392 -46.552944 -810.97566 -408.01534 0 106400 -408.01737 -408.01737 -122.39485 -27.999018 -68.41784 -270.76768 -408.01737 0 106500 -408.01824 -408.01824 -1.1768674 1.1047087 2.5197255 -7.1550365 -408.01824 0 106600 -408.01825 -408.01825 1.0246641 11.667914 -0.81687858 -7.7770429 -408.01825 0 106700 -408.01825 -408.01825 0.83375999 1.5166436 -0.10410078 1.0887371 -408.01825 0 106800 -408.01825 -408.01825 0.26849609 0.65049989 0.44732287 -0.2923345 -408.01825 0 106900 -408.01825 -408.01825 0.019932431 0.019820539 0.013539871 0.026436882 -408.01825 0 107000 -408.01825 -408.01825 0.0003492383 0.0060410948 -0.011154633 0.0061612532 -408.01825 0 107100 -408.01825 -408.01825 0.0017852518 0.0028074194 0.0007964867 0.0017518493 -408.01825 0 107192 -408.01825 -408.01825 -1.3953947e-10 -1.6948457e-08 -1.2732862e-08 2.92627e-08 -408.01825 0 Loop time of 1.35244 on 1 procs for 801 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 = -408.015344428 -408.018252076 -408.018252076 Force two-norm initial, final = 0.72749 3.66276e-11 Force max component initial, final = 0.695487 2.50973e-11 Final line search alpha, max atom move = 1 2.50973e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 89.03 Neigh | 0.040981 | 0.040981 | 0.040981 | 0.0 | 3.03 Comm | 0.027549 | 0.027549 | 0.027549 | 0.0 | 2.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.0788 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 107192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107192 -408.08937 -408.08937 -299.89153 94.204101 -48.191907 -945.6868 -408.08937 0 107200 -408.09235 -408.09235 36.864825 83.044962 -31.242523 58.792036 -408.09235 0 107300 -408.09357 -408.09357 12.83564 67.385636 28.504264 -57.38298 -408.09357 0 107400 -408.09359 -408.09359 0.093160445 -0.19001916 -0.41916545 0.88866595 -408.09359 0 107500 -408.09359 -408.09359 -0.29348247 -0.3844637 -0.33674057 -0.15924313 -408.09359 0 107600 -408.09359 -408.09359 -0.0076689818 -0.019801677 0.2985359 -0.30174116 -408.09359 0 107700 -408.09359 -408.09359 -5.3347155e-06 -4.2511713e-05 -0.0031026981 0.0031292057 -408.09359 0 107800 -408.09359 -408.09359 4.1027696e-06 3.2669793e-07 7.4956264e-06 4.4859846e-06 -408.09359 0 107900 -408.09359 -408.09359 -7.5836314e-07 -3.6921755e-07 -8.4385181e-07 -1.0620201e-06 -408.09359 0 107911 -408.09359 -408.09359 4.052806e-07 1.1867448e-07 6.6066549e-07 4.3650185e-07 -408.09359 0 Loop time of 1.1845 on 1 procs for 719 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 = -408.089369934 -408.093586667 -408.093586667 Force two-norm initial, final = 0.847694 6.88301e-10 Force max component initial, final = 0.810786 5.66266e-10 Final line search alpha, max atom move = 1 5.66266e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98395 | 0.98395 | 0.98395 | 0.0 | 83.07 Neigh | 0.041001 | 0.041001 | 0.041001 | 0.0 | 3.46 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 3.65 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1154 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 69 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 : 107911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107911 -408.17465 -408.17465 -335.99604 96.299348 -44.590881 -1059.6966 -408.17465 0 108000 -408.17971 -408.17971 2.935107 8.3456455 8.3556651 -7.8959897 -408.17971 0 108100 -408.17979 -408.17979 1.3182404 1.2258484 3.3673391 -0.6384662 -408.17979 0 108200 -408.17979 -408.17979 0.17270651 0.42155109 0.013372833 0.083195619 -408.17979 0 108300 -408.17979 -408.17979 0.0029933322 0.021169709 0.0077003878 -0.0198901 -408.17979 0 108400 -408.17979 -408.17979 5.9027255e-05 -0.00014581164 7.9481789e-05 0.00024341161 -408.17979 0 108500 -408.17979 -408.17979 1.4354716e-05 2.8439148e-05 2.1661133e-05 -7.036131e-06 -408.17979 0 108600 -408.17979 -408.17979 3.8984428e-07 2.4966925e-07 3.7283173e-07 5.4703188e-07 -408.17979 0 108700 -408.17979 -408.17979 3.0061296e-09 -1.460114e-09 -2.5331881e-09 1.3011691e-08 -408.17979 0 108800 -408.17979 -408.17979 7.1475358e-09 2.9523965e-09 3.534416e-09 1.4955795e-08 -408.17979 0 108811 -408.17979 -408.17979 1.1095417e-08 1.0227899e-08 1.2744089e-08 1.0314262e-08 -408.17979 0 Loop time of 1.37605 on 1 procs for 900 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.174645719 -408.179789497 -408.179789497 Force two-norm initial, final = 0.949276 1.79441e-11 Force max component initial, final = 0.908237 1.09193e-11 Final line search alpha, max atom move = 1 1.09193e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 85.19 Neigh | 0.052166 | 0.052166 | 0.052166 | 0.0 | 3.79 Comm | 0.033643 | 0.033643 | 0.033643 | 0.0 | 2.44 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.07 Other | | 0.1168 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 108811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108811 -408.26929 -408.26929 -364.42024 86.082551 -33.844547 -1145.4987 -408.26929 0 108900 -408.27537 -408.27537 -52.90328 -102.77889 -1.2998283 -54.631128 -408.27537 0 109000 -408.27541 -408.27541 -1.8223459 -3.1823313 -0.68917001 -1.5955365 -408.27541 0 109100 -408.27542 -408.27542 0.017921363 -0.16494328 0.42482536 -0.20611799 -408.27542 0 109200 -408.27542 -408.27542 -0.071336972 -0.12314076 0.011378936 -0.10224909 -408.27542 0 109300 -408.27542 -408.27542 -0.000109274 -0.0001424358 -0.00090035097 0.00071496478 -408.27542 0 109400 -408.27542 -408.27542 -1.7524205e-05 -3.2315181e-05 -8.0362193e-05 6.010476e-05 -408.27542 0 109480 -408.27542 -408.27542 -7.1552159e-06 -4.2132879e-06 5.5538287e-06 -2.2806189e-05 -408.27542 0 Loop time of 0.97175 on 1 procs for 669 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 = -408.269291581 -408.275416817 -408.275416817 Force two-norm initial, final = 1.0251 2.11468e-08 Force max component initial, final = 0.981429 1.95427e-08 Final line search alpha, max atom move = 1 1.95427e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78694 | 0.78694 | 0.78694 | 0.0 | 80.98 Neigh | 0.056816 | 0.056816 | 0.056816 | 0.0 | 5.85 Comm | 0.048832 | 0.048832 | 0.048832 | 0.0 | 5.03 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.07839 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 109480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109480 -408.37079 -408.37079 -380.95641 63.762584 -14.045814 -1192.586 -408.37079 0 109500 -408.37661 -408.37661 -37.161624 17.235381 -44.212645 -84.507608 -408.37661 0 109600 -408.37755 -408.37755 -8.6813862 -6.4555031 -16.398005 -3.1906503 -408.37755 0 109700 -408.37755 -408.37755 -0.87741964 -0.57285726 -1.0637231 -0.9956786 -408.37755 0 109800 -408.37755 -408.37755 0.23371741 0.11897214 0.78469251 -0.20251243 -408.37755 0 109900 -408.37755 -408.37755 0.00020926456 -0.028381954 -0.0065816691 0.035591416 -408.37755 0 109951 -408.37755 -408.37755 -0.045426182 -0.072846508 -0.027531146 -0.035900893 -408.37755 0 Loop time of 0.645904 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.370786765 -408.377554242 -408.377554242 Force two-norm initial, final = 1.06627 7.46391e-05 Force max component initial, final = 1.02139 6.23527e-05 Final line search alpha, max atom move = 1 6.23527e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5254 | 0.5254 | 0.5254 | 0.0 | 81.34 Neigh | 0.046362 | 0.046362 | 0.046362 | 0.0 | 7.18 Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 2.99 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.05418 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109951 -408.47502 -408.47502 -381.8168 27.149021 16.746315 -1189.3457 -408.47502 0 109976 -408.48142 -408.48142 201.26434 145.66698 236.55126 221.57479 -408.48142 0 Loop time of 0.0652361 on 1 procs for 25 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.475024166 -408.48141826 -408.48141826 Force two-norm initial, final = 1.06311 0.306276 Force max component initial, final = 1.01823 0.202429 Final line search alpha, max atom move = 9.37543e-08 1.89786e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046077 | 0.046077 | 0.046077 | 0.0 | 70.63 Neigh | 0.012246 | 0.012246 | 0.012246 | 0.0 | 18.77 Comm | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.08 Other | | 0.004696 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 109976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109976 -408.57398 -408.57398 -156.14797 120.99669 294.23304 -883.67363 -408.57398 0 110000 -408.58096 -408.58096 226.92395 -173.79023 657.57905 196.98305 -408.58096 0 110100 -408.58334 -408.58334 -4.9573745 -0.37990218 -9.7401149 -4.7521065 -408.58334 0 110200 -408.5834 -408.5834 1.5703076 -4.0959099 6.1107085 2.6961243 -408.5834 0 110300 -408.58341 -408.58341 -1.8972426 -2.6985953 -1.8364764 -1.156656 -408.58341 0 110400 -408.58341 -408.58341 -0.01547685 0.044461941 -0.046206485 -0.044686007 -408.58341 0 110500 -408.58341 -408.58341 4.9241164e-05 -0.0027960589 0.0010982683 0.0018455141 -408.58341 0 110554 -408.58341 -408.58341 0.00011266839 -0.00014507549 -0.00013647299 0.00061955364 -408.58341 0 Loop time of 0.890557 on 1 procs for 578 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 = -408.57397501 -408.583407455 -408.583407455 Force two-norm initial, final = 0.861111 5.72023e-07 Force max component initial, final = 0.756168 5.30316e-07 Final line search alpha, max atom move = 1 5.30316e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71916 | 0.71916 | 0.71916 | 0.0 | 80.75 Neigh | 0.064993 | 0.064993 | 0.064993 | 0.0 | 7.30 Comm | 0.024597 | 0.024597 | 0.024597 | 0.0 | 2.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.08106 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110554 -408.6684 -408.6684 -319.86281 -89.48092 112.05691 -982.16443 -408.6684 0 110575 -408.67329 -408.67329 27.883567 -56.524757 49.476646 90.698811 -408.67329 0 Loop time of 0.0678101 on 1 procs for 21 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.668397206 -408.673289968 -408.673289968 Force two-norm initial, final = 0.888375 0.109969 Force max component initial, final = 0.840284 0.0776171 Final line search alpha, max atom move = 5.31123e-07 4.12242e-08 Iterations, force evaluations = 21 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053515 | 0.053515 | 0.053515 | 0.0 | 78.92 Neigh | 0.008322 | 0.008322 | 0.008322 | 0.0 | 12.27 Comm | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.06 Other | | 0.004061 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 110575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110575 -408.74198 -408.74198 -226.57799 -219.66743 227.42406 -687.49062 -408.74198 0 110600 -408.74509 -408.74509 34.638202 36.248176 7.8192242 59.847207 -408.74509 0 110633 -408.74641 -408.74641 17.894472 112.12524 -151.72249 93.280666 -408.74641 0 Loop time of 0.225779 on 1 procs for 58 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.741977758 -408.746407093 -408.746407093 Force two-norm initial, final = 0.678899 0.181992 Force max component initial, final = 0.588007 0.129696 Final line search alpha, max atom move = 3.00742e-07 3.9005e-08 Iterations, force evaluations = 58 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17465 | 0.17465 | 0.17465 | 0.0 | 77.35 Neigh | 0.029935 | 0.029935 | 0.029935 | 0.0 | 13.26 Comm | 0.0039039 | 0.0039039 | 0.0039039 | 0.0 | 1.73 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.04 Other | | 0.01719 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 110633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110633 -408.79376 -408.79376 -153.51386 -120.1187 94.824938 -435.24781 -408.79376 0 110669 -408.79584 -408.79584 -117.28745 -25.40986 -143.82954 -182.62295 -408.79584 0 Loop time of 0.0898111 on 1 procs for 36 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.793763472 -408.795843726 -408.795843726 Force two-norm initial, final = 0.423974 0.201043 Force max component initial, final = 0.37219 0.156183 Final line search alpha, max atom move = 2.58553e-07 4.03814e-08 Iterations, force evaluations = 36 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063636 | 0.063636 | 0.063636 | 0.0 | 70.86 Neigh | 0.01622 | 0.01622 | 0.01622 | 0.0 | 18.06 Comm | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.08 Other | | 0.006663 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 110669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110669 -408.81959 -408.81959 -203.22652 -319.01559 156.33186 -446.99584 -408.81959 0 110700 -408.82047 -408.82047 14.8784 15.560134 15.340453 13.734614 -408.82047 0 110800 -408.82078 -408.82078 -7.7836038 -4.1364298 -13.017342 -6.1970395 -408.82078 0 110900 -408.82079 -408.82079 0.72503285 4.2975131 -1.4164162 -0.70599837 -408.82079 0 111000 -408.82079 -408.82079 -0.037387943 -0.054020065 -0.60452913 0.54638537 -408.82079 0 111100 -408.82079 -408.82079 0.0064112968 0.0056678015 0.006689266 0.006876823 -408.82079 0 111200 -408.82079 -408.82079 0.00011095767 0.00017412816 6.8301075e-05 9.0443778e-05 -408.82079 0 111251 -408.82079 -408.82079 5.2144284e-06 4.1308866e-06 4.8757637e-06 6.6366349e-06 -408.82079 0 Loop time of 0.860645 on 1 procs for 582 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 = -408.819593193 -408.820786592 -408.820786592 Force two-norm initial, final = 0.494301 8.09419e-09 Force max component initial, final = 0.382222 5.67526e-09 Final line search alpha, max atom move = 1 5.67526e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73765 | 0.73765 | 0.73765 | 0.0 | 85.71 Neigh | 0.029086 | 0.029086 | 0.029086 | 0.0 | 3.38 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 2.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.07285 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 111251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111251 -408.82182 -408.82182 -4.5982681 -349.36925 345.68965 -10.115211 -408.82182 0 111300 -408.82191 -408.82191 -0.026813097 -0.17676846 0.31392853 -0.21759936 -408.82191 0 111400 -408.82191 -408.82191 -0.21250544 -0.27615429 -0.21643173 -0.14493031 -408.82191 0 111500 -408.82191 -408.82191 0.0023944815 -0.02510891 -0.0016601087 0.033952463 -408.82191 0 111600 -408.82191 -408.82191 0.0054639931 -0.00049243121 0.009247097 0.0076373135 -408.82191 0 111700 -408.82191 -408.82191 3.3412566e-07 2.6857194e-07 3.3424361e-07 3.9956142e-07 -408.82191 0 111800 -408.82191 -408.82191 -5.401209e-09 -7.6547794e-09 -4.6299626e-09 -3.918885e-09 -408.82191 0 111844 -408.82191 -408.82191 2.404964e-10 1.218452e-08 -7.9254323e-09 -3.5375982e-09 -408.82191 0 Loop time of 0.851497 on 1 procs for 593 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 = -408.82182193 -408.821912853 -408.821912853 Force two-norm initial, final = 0.4203 1.39574e-11 Force max component initial, final = 0.298697 1.04204e-11 Final line search alpha, max atom move = 1 1.04204e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73996 | 0.73996 | 0.73996 | 0.0 | 86.90 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.11 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.09067 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 111844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111844 -408.79796 -408.79796 87.348188 24.623965 -24.867653 262.28825 -408.79796 0 111900 -408.79828 -408.79828 0.7328315 -7.2518084 9.4522219 -0.0019189752 -408.79828 0 112000 -408.7983 -408.7983 0.53338286 0.30067225 0.72169611 0.57778023 -408.7983 0 112100 -408.7983 -408.7983 0.49511695 0.66381148 0.26753522 0.55400416 -408.7983 0 112200 -408.7983 -408.7983 -0.018740598 0.21094492 0.12308733 -0.39025405 -408.7983 0 112300 -408.7983 -408.7983 -0.013765889 -0.0093859188 -0.015896979 -0.016014769 -408.7983 0 112319 -408.7983 -408.7983 -0.0012332868 -0.0013722097 -0.00096263005 -0.0013650207 -408.7983 0 Loop time of 1.22881 on 1 procs for 475 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 = -408.797961228 -408.798297263 -408.798297263 Force two-norm initial, final = 0.237232 2.31219e-06 Force max component initial, final = 0.224245 1.17327e-06 Final line search alpha, max atom move = 1 1.17327e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89708 | 0.89708 | 0.89708 | 0.0 | 73.00 Neigh | 0.094169 | 0.094169 | 0.094169 | 0.0 | 7.66 Comm | 0.055927 | 0.055927 | 0.055927 | 0.0 | 4.55 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.181 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112319 -408.77511 -408.77511 83.422472 -358.35895 351.33762 257.28875 -408.77511 0 112400 -408.77552 -408.77552 -6.5512009 -4.8397704 -10.617876 -4.195956 -408.77552 0 112500 -408.77552 -408.77552 -0.57081344 -1.6063086 0.15192537 -0.25805706 -408.77552 0 112600 -408.77552 -408.77552 -0.012697852 -0.058604645 -0.0078745536 0.028385643 -408.77552 0 112646 -408.77552 -408.77552 -0.001698256 -0.0088209633 0.0012940706 0.0024321249 -408.77552 0 Loop time of 0.442293 on 1 procs for 327 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.775110227 -408.775521274 -408.775521274 Force two-norm initial, final = 0.487235 1.07236e-05 Force max component initial, final = 0.306401 7.54504e-06 Final line search alpha, max atom move = 1 7.54504e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36069 | 0.36069 | 0.36069 | 0.0 | 81.55 Neigh | 0.039157 | 0.039157 | 0.039157 | 0.0 | 8.85 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 2.47 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.03113 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 112646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112646 -408.74005 -408.74005 129.5329 -351.50157 346.50035 393.59991 -408.74005 0 112700 -408.74084 -408.74084 0.28514937 0.53765226 6.0481354 -5.7303395 -408.74084 0 112800 -408.74086 -408.74086 -0.084561623 -0.51500845 2.9892309 -2.7279073 -408.74086 0 112900 -408.74086 -408.74086 0.093093596 0.066253458 0.11088805 0.10213928 -408.74086 0 113000 -408.74086 -408.74086 -0.01528595 -0.015977578 -0.014964686 -0.014915586 -408.74086 0 113100 -408.74086 -408.74086 -5.1222959e-05 -2.7819278e-05 -6.3690626e-05 -6.2158974e-05 -408.74086 0 113200 -408.74086 -408.74086 -1.5418586e-07 -3.4072847e-06 1.7482981e-06 1.1964289e-06 -408.74086 0 113299 -408.74086 -408.74086 3.0511341e-08 -2.4370977e-09 9.2510913e-08 1.4602075e-09 -408.74086 0 Loop time of 1.14878 on 1 procs for 653 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 = -408.740047053 -408.740863818 -408.740863818 Force two-norm initial, final = 0.5502 8.03609e-11 Force max component initial, final = 0.336553 7.90918e-11 Final line search alpha, max atom move = 1 7.90918e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96642 | 0.96642 | 0.96642 | 0.0 | 84.13 Neigh | 0.053566 | 0.053566 | 0.053566 | 0.0 | 4.66 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 1.88 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.06 Other | | 0.1064 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113299 -408.7004 -408.7004 148.09618 -324.11766 320.52451 447.8817 -408.7004 0 113300 -408.70051 -408.70051 -239.70197 -340.01281 -154.87154 -224.22156 -408.70051 0 113400 -408.70142 -408.70142 0.080423313 4.0106539 -2.6456962 -1.1236878 -408.70142 0 113500 -408.70143 -408.70143 -0.89062527 -3.2323165 -1.2890879 1.8495286 -408.70143 0 113600 -408.70143 -408.70143 -2.1813911 -1.3189837 -4.1712942 -1.0538954 -408.70143 0 113700 -408.70143 -408.70143 -0.066666893 -0.06068627 -0.057356677 -0.081957733 -408.70143 0 113800 -408.70143 -408.70143 -0.01401165 -0.010330805 -0.020632621 -0.011071525 -408.70143 0 113900 -408.70143 -408.70143 0.00015223183 -6.4172444e-05 -0.00011077286 0.00063164079 -408.70143 0 114000 -408.70143 -408.70143 6.07846e-05 0.00011410398 3.5123622e-05 3.3126193e-05 -408.70143 0 114100 -408.70143 -408.70143 1.6875262e-09 -1.967071e-09 4.2834691e-09 2.7461803e-09 -408.70143 0 114105 -408.70143 -408.70143 -3.6301372e-08 -3.39241e-08 -3.4171435e-08 -4.0808581e-08 -408.70143 0 Loop time of 0.956168 on 1 procs for 806 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 = -408.700401096 -408.701429568 -408.701429568 Force two-norm initial, final = 0.560126 5.54918e-11 Force max component initial, final = 0.383004 3.48936e-11 Final line search alpha, max atom move = 1 3.48936e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82758 | 0.82758 | 0.82758 | 0.0 | 86.55 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 2.67 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 2.71 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.08 Other | | 0.07619 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 114105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114105 -408.66094 -408.66094 150.94623 -281.14254 277.4873 456.49393 -408.66094 0 114200 -408.66194 -408.66194 -1.0677966 7.5100069 -14.826992 4.1135948 -408.66194 0 114300 -408.66194 -408.66194 0.35804328 -1.0931682 0.8842526 1.2830455 -408.66194 0 114400 -408.66194 -408.66194 0.1452018 0.076288858 0.047453866 0.31186267 -408.66194 0 114500 -408.66194 -408.66194 0.013011161 -0.16828327 0.3000871 -0.092770341 -408.66194 0 114600 -408.66194 -408.66194 0.00017111655 0.00016297301 0.00013919473 0.00021118191 -408.66194 0 114700 -408.66194 -408.66194 2.3560236e-06 3.7170502e-06 2.0509771e-06 1.3000435e-06 -408.66194 0 114800 -408.66194 -408.66194 4.9340094e-09 -1.9775915e-08 -2.1418636e-08 5.5996579e-08 -408.66194 0 114811 -408.66194 -408.66194 -1.2156071e-07 -1.1963491e-07 -1.1994647e-07 -1.2510075e-07 -408.66194 0 Loop time of 0.806948 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.66093613 -408.661944662 -408.661944662 Force two-norm initial, final = 0.530574 1.94864e-10 Force max component initial, final = 0.390412 1.0698e-10 Final line search alpha, max atom move = 1 1.0698e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69869 | 0.69869 | 0.69869 | 0.0 | 86.58 Neigh | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.67 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 2.71 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.08 Other | | 0.06402 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 114811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114811 -408.62638 -408.62638 134.07958 -222.97254 223.10476 402.1065 -408.62638 0 114832 -408.62689 -408.62689 203.7604 233.2249 87.777973 290.27832 -408.62689 0 Loop time of 0.0630779 on 1 procs for 21 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.626376576 -408.626894787 -408.626894787 Force two-norm initial, final = 0.450202 0.329495 Force max component initial, final = 0.343938 0.248253 Final line search alpha, max atom move = 7.68309e-08 1.90735e-08 Iterations, force evaluations = 21 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045149 | 0.045149 | 0.045149 | 0.0 | 71.58 Neigh | 0.011655 | 0.011655 | 0.011655 | 0.0 | 18.48 Comm | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.004075 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 114832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114832 -408.59874 -408.59874 310.80536 65.525072 256.75993 610.13108 -408.59874 0 114900 -408.6 -408.6 -5.5936306 -0.010341024 -6.2246108 -10.54594 -408.6 0 115000 -408.60004 -408.60004 3.8024323 5.6704556 1.8265186 3.9103229 -408.60004 0 115100 -408.60004 -408.60004 0.1965152 -0.056623384 0.38521083 0.26095817 -408.60004 0 115200 -408.60004 -408.60004 -0.22526716 -0.19812911 -0.20613597 -0.27153639 -408.60004 0 115248 -408.60004 -408.60004 -0.0015041091 -0.0019094581 -0.00098477959 -0.0016180897 -408.60004 0 Loop time of 0.530553 on 1 procs for 416 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 = -408.59873546 -408.600036485 -408.600036485 Force two-norm initial, final = 0.581558 2.76773e-06 Force max component initial, final = 0.521846 1.63357e-06 Final line search alpha, max atom move = 1 1.63357e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43717 | 0.43717 | 0.43717 | 0.0 | 82.40 Neigh | 0.03565 | 0.03565 | 0.03565 | 0.0 | 6.72 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.08 Other | | 0.04174 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 115248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115248 -408.58259 -408.58259 67.390407 -99.552115 101.87575 199.84758 -408.58259 0 115300 -408.58277 -408.58277 5.0951839 4.5010487 3.2219747 7.5625283 -408.58277 0 115400 -408.58278 -408.58278 0.041405494 -0.03800786 -0.012960165 0.17518451 -408.58278 0 115484 -408.58278 -408.58278 -0.096436342 -0.14096857 -0.0066699976 -0.14167046 -408.58278 0 Loop time of 0.28809 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.582589068 -408.582777756 -408.582777756 Force two-norm initial, final = 0.216518 0.000172412 Force max component initial, final = 0.17097 0.000121195 Final line search alpha, max atom move = 1 0.000121195 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24785 | 0.24785 | 0.24785 | 0.0 | 86.03 Neigh | 0.0083838 | 0.0083838 | 0.0083838 | 0.0 | 2.91 Comm | 0.0078912 | 0.0078912 | 0.0078912 | 0.0 | 2.74 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.08 Other | | 0.02368 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 115484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115484 -408.57708 -408.57708 21.071556 -34.983821 36.248253 61.950237 -408.57708 0 115500 -408.5771 -408.5771 8.9652793 -6.5068311 14.147102 19.255567 -408.5771 0 115600 -408.5771 -408.5771 -0.0051462167 0.15063092 -0.024978255 -0.14109131 -408.5771 0 115700 -408.5771 -408.5771 0.0049818468 0.030803393 -0.03027931 0.014421458 -408.5771 0 115800 -408.5771 -408.5771 0.0012612147 -0.0088874385 0.0047613278 0.0079097547 -408.5771 0 115900 -408.5771 -408.5771 2.65344e-06 -2.6404663e-05 3.7137719e-05 -2.7727361e-06 -408.5771 0 115916 -408.5771 -408.5771 1.6346945e-05 2.9255722e-05 -1.7646441e-05 3.7431555e-05 -408.5771 0 Loop time of 0.482846 on 1 procs for 432 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.577079468 -408.577102044 -408.577102044 Force two-norm initial, final = 0.0708616 4.34222e-08 Force max component initial, final = 0.0530014 3.20241e-08 Final line search alpha, max atom move = 1 3.20241e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42768 | 0.42768 | 0.42768 | 0.0 | 88.58 Neigh | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 0.58 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 2.65 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.08 Other | | 0.03903 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 115916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115916 -408.58269 -408.58269 -21.889044 25.699794 -28.179809 -63.187118 -408.58269 0 116000 -408.58271 -408.58271 -0.20537134 0.81719401 0.73192006 -2.1652281 -408.58271 0 116100 -408.58271 -408.58271 -0.0057459311 -0.044383864 0.0084699705 0.0186761 -408.58271 0 116195 -408.58271 -408.58271 0.012613683 0.030757154 0.0093712639 -0.0022873675 -408.58271 0 Loop time of 0.415851 on 1 procs for 279 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 = -408.582688531 -408.582706031 -408.582706031 Force two-norm initial, final = 0.0650617 2.78324e-05 Force max component initial, final = 0.0540606 2.63137e-05 Final line search alpha, max atom move = 1 2.63137e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36896 | 0.36896 | 0.36896 | 0.0 | 88.72 Neigh | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.09 Comm | 0.0083587 | 0.0083587 | 0.0083587 | 0.0 | 2.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.07 Other | | 0.02536 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 116195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116195 -408.59886 -408.59886 -61.533359 93.367211 -91.74394 -186.22335 -408.59886 0 116200 -408.59894 -408.59894 -19.344795 77.101776 108.57162 -243.70778 -408.59894 0 116300 -408.59902 -408.59902 1.4603792 3.2743295 3.8910752 -2.7842671 -408.59902 0 116400 -408.59902 -408.59902 0.045414489 0.033438828 0.11064047 -0.0078358284 -408.59902 0 116500 -408.59902 -408.59902 0.029040238 0.0185259 0.06469193 0.0039028829 -408.59902 0 116598 -408.59902 -408.59902 2.8790192e-05 0.00052778712 -0.00052621365 8.4797107e-05 -408.59902 0 Loop time of 0.486099 on 1 procs for 403 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 = -408.598855856 -408.599020658 -408.599020658 Force two-norm initial, final = 0.20072 1.01223e-06 Force max component initial, final = 0.159323 4.5149e-07 Final line search alpha, max atom move = 1 4.5149e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41275 | 0.41275 | 0.41275 | 0.0 | 84.91 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 4.45 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.08 Other | | 0.03767 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 116598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116598 -408.62493 -408.62493 -98.651159 154.37396 -152.67768 -297.64976 -408.62493 0 116600 -408.62497 -408.62497 -33.401305 -49.833796 -53.412068 3.0419496 -408.62497 0 116700 -408.62536 -408.62536 20.050134 15.493919 26.167165 18.489318 -408.62536 0 116800 -408.62536 -408.62536 -0.066822623 -0.57591021 0.050694096 0.32474824 -408.62536 0 116900 -408.62536 -408.62536 0.00028321242 -0.0026146028 -1.3647256e-06 0.0034656048 -408.62536 0 117000 -408.62536 -408.62536 0.00014854129 0.00020279432 0.00012784301 0.00011498655 -408.62536 0 117100 -408.62536 -408.62536 4.1596423e-09 -3.5208751e-09 7.4863543e-09 8.5134476e-09 -408.62536 0 117137 -408.62536 -408.62536 9.9391702e-08 6.1356506e-08 1.19875e-07 1.169436e-07 -408.62536 0 Loop time of 0.639986 on 1 procs for 539 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 = -408.624930693 -408.625359699 -408.625359699 Force two-norm initial, final = 0.324729 1.53527e-10 Force max component initial, final = 0.254641 1.02552e-10 Final line search alpha, max atom move = 1 1.02552e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54578 | 0.54578 | 0.54578 | 0.0 | 85.28 Neigh | 0.025067 | 0.025067 | 0.025067 | 0.0 | 3.92 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.75 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.07 Other | | 0.05092 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117137 -408.65926 -408.65926 -128.88105 208.14461 -209.41081 -385.37696 -408.65926 0 117200 -408.65996 -408.65996 -40.660401 -8.6070587 -69.085915 -44.28823 -408.65996 0 117300 -408.65999 -408.65999 -3.1630711 -10.300453 5.2898058 -4.4785663 -408.65999 0 117400 -408.65999 -408.65999 1.0612346 0.88573895 0.62193935 1.6760254 -408.65999 0 117500 -408.65999 -408.65999 0.33111143 0.23973383 0.39859301 0.35500744 -408.65999 0 117600 -408.65999 -408.65999 -0.0030273508 -0.0011336539 -0.0048170296 -0.003131369 -408.65999 0 117700 -408.65999 -408.65999 -9.2971039e-05 -7.9383406e-05 -9.4412836e-05 -0.00010511687 -408.65999 0 117800 -408.65999 -408.65999 -1.3675368e-06 -1.3805906e-06 -1.5937296e-06 -1.1282901e-06 -408.65999 0 117831 -408.65999 -408.65999 6.394164e-08 3.5955746e-08 -1.4239182e-08 1.7010836e-07 -408.65999 0 Loop time of 1.1318 on 1 procs for 694 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 = -408.659261288 -408.659994265 -408.659994265 Force two-norm initial, final = 0.427566 3.43623e-10 Force max component initial, final = 0.329665 1.45529e-10 Final line search alpha, max atom move = 1 1.45529e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97878 | 0.97878 | 0.97878 | 0.0 | 86.48 Neigh | 0.044394 | 0.044394 | 0.044394 | 0.0 | 3.92 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.21 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.08275 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 117831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117831 -408.69856 -408.69856 -144.85537 262.68873 -259.84654 -437.4083 -408.69856 0 117833 -408.69864 -408.69864 183.02359 309.65938 109.26591 130.14547 -408.69864 0 Loop time of 0.0271618 on 1 procs for 2 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.698559467 -408.698642296 -408.698642296 Force two-norm initial, final = 0.503324 0.323093 Force max component initial, final = 0.374135 0.264767 Final line search alpha, max atom move = 1.09574e-07 2.90116e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022752 | 0.022752 | 0.022752 | 0.0 | 83.76 Neigh | 0.001503 | 0.001503 | 0.001503 | 0.0 | 5.53 Comm | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.002131 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 117833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117833 -408.73604 -408.73604 43.219606 603.32427 -177.72393 -295.94152 -408.73604 0 117900 -408.74001 -408.74001 -144.77032 -163.84929 -185.57702 -84.884641 -408.74001 0 118000 -408.74009 -408.74009 -0.20452445 0.1819053 3.1753896 -3.9708683 -408.74009 0 118100 -408.74009 -408.74009 0.30546019 0.96506402 0.089148921 -0.13783237 -408.74009 0 118200 -408.74009 -408.74009 0.020958024 0.19986841 0.25992603 -0.39692037 -408.74009 0 118300 -408.74009 -408.74009 -0.0023994299 -0.00050024297 0.013175629 -0.019873676 -408.74009 0 118309 -408.74009 -408.74009 0.0015563664 0.0025471067 0.020172684 -0.018050692 -408.74009 0 Loop time of 0.728062 on 1 procs for 476 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.736042028 -408.740093651 -408.740093651 Force two-norm initial, final = 0.636594 2.33184e-05 Force max component initial, final = 0.51593 1.72538e-05 Final line search alpha, max atom move = 1 1.72538e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59905 | 0.59905 | 0.59905 | 0.0 | 82.28 Neigh | 0.045823 | 0.045823 | 0.045823 | 0.0 | 6.29 Comm | 0.021044 | 0.021044 | 0.021044 | 0.0 | 2.89 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.06144 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 67 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 : 118309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118309 -408.77496 -408.77496 -128.0417 335.43826 -329.77201 -389.79134 -408.77496 0 118400 -408.77579 -408.77579 21.051287 3.2652157 25.550395 34.338249 -408.77579 0 118500 -408.77579 -408.77579 -0.49752414 -0.26721341 -1.5976044 0.37224542 -408.77579 0 118600 -408.77579 -408.77579 -1.2119507 -2.6336053 0.32130108 -1.3235478 -408.77579 0 118700 -408.77579 -408.77579 -0.017228186 -0.042966551 -0.048574406 0.0398564 -408.77579 0 118749 -408.77579 -408.77579 0.014652286 0.0061293803 0.026563801 0.011263676 -408.77579 0 Loop time of 0.740872 on 1 procs for 440 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.774961204 -408.775791495 -408.775791495 Force two-norm initial, final = 0.532805 2.5861e-05 Force max component initial, final = 0.333329 2.27189e-05 Final line search alpha, max atom move = 1 2.27189e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62314 | 0.62314 | 0.62314 | 0.0 | 84.11 Neigh | 0.021846 | 0.021846 | 0.021846 | 0.0 | 2.95 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 2.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.07799 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 118749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118749 -408.79944 -408.79944 -84.431307 351.6907 -340.03769 -264.94693 -408.79944 0 118800 -408.80026 -408.80026 -12.426045 -31.115906 -0.82460255 -5.3376262 -408.80026 0 118900 -408.80027 -408.80027 -0.77976906 0.88749403 0.059388009 -3.2861892 -408.80027 0 119000 -408.80027 -408.80027 -0.007286923 -0.033921517 0.092565809 -0.080505061 -408.80027 0 119100 -408.80027 -408.80027 0.0080178487 0.008214242 0.007871931 0.0079673731 -408.80027 0 119200 -408.80027 -408.80027 9.0593003e-06 9.9489596e-06 8.43949e-06 8.7894512e-06 -408.80027 0 119300 -408.80027 -408.80027 2.1541328e-08 2.3016865e-08 1.6410367e-08 2.5196751e-08 -408.80027 0 119304 -408.80027 -408.80027 -9.3192939e-10 -8.2656023e-09 8.1602279e-09 -2.6904138e-09 -408.80027 0 Loop time of 0.808127 on 1 procs for 555 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.799440445 -408.800270494 -408.800270494 Force two-norm initial, final = 0.481151 1.02932e-11 Force max component initial, final = 0.300718 7.06476e-12 Final line search alpha, max atom move = 1 7.06476e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70475 | 0.70475 | 0.70475 | 0.0 | 87.21 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 3.69 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 2.24 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.05473 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 119304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119304 -408.80698 -408.80698 -23.251204 338.31522 -332.37542 -75.693409 -408.80698 0 119400 -408.8071 -408.8071 -0.23444183 -0.32395149 0.03979119 -0.41916519 -408.8071 0 119500 -408.8071 -408.8071 -0.36286208 -0.71614491 -0.16738361 -0.20505773 -408.8071 0 119600 -408.8071 -408.8071 -0.095984756 -0.16214682 0.042502596 -0.16831004 -408.8071 0 119700 -408.8071 -408.8071 -0.01228393 -0.076296205 0.06671457 -0.027270156 -408.8071 0 119800 -408.8071 -408.8071 6.6030295e-05 5.3476603e-05 -4.0665009e-05 0.00018527929 -408.8071 0 119900 -408.8071 -408.8071 3.7257652e-06 1.9550142e-05 2.5648177e-06 -1.0937664e-05 -408.8071 0 120000 -408.8071 -408.8071 4.6023703e-08 5.3667271e-07 -2.57143e-07 -1.414586e-07 -408.8071 0 120100 -408.8071 -408.8071 -5.4176028e-09 -6.89019e-09 -5.4759214e-09 -3.8866969e-09 -408.8071 0 120127 -408.8071 -408.8071 6.6443245e-10 2.3267148e-10 1.2061214e-09 5.5450444e-10 -408.8071 0 Loop time of 0.970265 on 1 procs for 823 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 = -408.806984344 -408.807098534 -408.807098534 Force two-norm initial, final = 0.411151 2.19196e-12 Force max component initial, final = 0.289262 1.03152e-12 Final line search alpha, max atom move = 1 1.03152e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85622 | 0.85622 | 0.85622 | 0.0 | 88.25 Neigh | 0.0064635 | 0.0064635 | 0.0064635 | 0.0 | 0.67 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 2.59 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.08 Other | | 0.08148 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120127 -408.7908 -408.7908 60.117062 305.48377 -303.17869 178.04611 -408.7908 0 120200 -408.79102 -408.79102 0.95827474 -6.1374723 10.847949 -1.8356524 -408.79102 0 120300 -408.79102 -408.79102 -0.0080801455 -0.0018849087 0.030783604 -0.053139132 -408.79102 0 120400 -408.79102 -408.79102 -0.0011576156 -0.0059759019 0.0007004378 0.0018026171 -408.79102 0 120500 -408.79102 -408.79102 -0.0013756937 -0.0014046378 -0.001303394 -0.0014190492 -408.79102 0 120600 -408.79102 -408.79102 -7.096784e-08 -6.7062746e-08 -1.0711554e-07 -3.8725231e-08 -408.79102 0 120625 -408.79102 -408.79102 7.2900414e-09 1.4681943e-08 -1.2340637e-08 1.9528818e-08 -408.79102 0 Loop time of 0.610657 on 1 procs for 498 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 = -408.790799134 -408.791017253 -408.791017253 Force two-norm initial, final = 0.401134 2.88529e-11 Force max component initial, final = 0.261187 1.66963e-11 Final line search alpha, max atom move = 1 1.66963e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53103 | 0.53103 | 0.53103 | 0.0 | 86.96 Neigh | 0.01284 | 0.01284 | 0.01284 | 0.0 | 2.10 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 2.68 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.04982 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 120625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120625 -408.74844 -408.74844 155.52424 250.09235 -254.22765 470.70804 -408.74844 0 120700 -408.74951 -408.74951 -2.8234453 4.2984002 1.2601004 -14.028836 -408.74951 0 120800 -408.74952 -408.74952 -2.2192793 -1.6779159 -2.0037521 -2.97617 -408.74952 0 120900 -408.74952 -408.74952 0.008166365 0.024680851 -0.029902491 0.029720735 -408.74952 0 121000 -408.74952 -408.74952 0.00060140134 0.0040936184 0.005200214 -0.0074896284 -408.74952 0 121100 -408.74952 -408.74952 -3.1488745e-08 -7.7935743e-08 7.421316e-09 -2.3951807e-08 -408.74952 0 121200 -408.74952 -408.74952 4.0435345e-09 7.4888631e-09 -1.1767604e-08 1.6409344e-08 -408.74952 0 121207 -408.74952 -408.74952 1.4352738e-08 1.8897728e-08 6.5041949e-09 1.7656292e-08 -408.74952 0 Loop time of 0.999796 on 1 procs for 582 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 = -408.748440029 -408.749520596 -408.749520596 Force two-norm initial, final = 0.520612 2.35383e-11 Force max component initial, final = 0.40247 1.6158e-11 Final line search alpha, max atom move = 1 1.6158e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83518 | 0.83518 | 0.83518 | 0.0 | 83.54 Neigh | 0.04525 | 0.04525 | 0.04525 | 0.0 | 4.53 Comm | 0.055971 | 0.055971 | 0.055971 | 0.0 | 5.60 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.06263 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 121207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121207 -408.68176 -408.68176 246.99255 176.53277 -193.59191 758.0368 -408.68176 0 121300 -408.6844 -408.6844 3.2457624 -3.8558979 27.483599 -13.890414 -408.6844 0 121400 -408.68442 -408.68442 1.2814043 1.251188 4.2190786 -1.6260536 -408.68442 0 121500 -408.68442 -408.68442 1.148827 2.9173354 -1.2492912 1.7784367 -408.68442 0 121600 -408.68442 -408.68442 0.053436052 0.10814157 0.034471663 0.017694919 -408.68442 0 121700 -408.68442 -408.68442 -0.0011459287 -0.010390993 0.055197782 -0.048244575 -408.68442 0 121800 -408.68442 -408.68442 -0.002100401 -0.0011288158 -0.004339299 -0.00083308835 -408.68442 0 121900 -408.68442 -408.68442 -0.00017721325 0.0011037213 -0.0016087395 -2.6621521e-05 -408.68442 0 122000 -408.68442 -408.68442 -5.7131082e-08 1.4589243e-06 -4.444823e-06 2.8145055e-06 -408.68442 0 122062 -408.68442 -408.68442 -9.5391513e-08 -1.305931e-07 -5.475927e-08 -1.0082217e-07 -408.68442 0 Loop time of 1.03701 on 1 procs for 855 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 = -408.681758898 -408.684420935 -408.684420935 Force two-norm initial, final = 0.715568 1.49647e-10 Force max component initial, final = 0.648218 1.11694e-10 Final line search alpha, max atom move = 1 1.11694e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8965 | 0.8965 | 0.8965 | 0.0 | 86.45 Neigh | 0.034905 | 0.034905 | 0.034905 | 0.0 | 3.37 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 2.63 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.07734 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122062 -408.59571 -408.59571 326.01692 98.097005 -129.28204 1009.2358 -408.59571 0 122100 -408.59998 -408.59998 -4.5059622 -51.232574 12.630968 25.08372 -408.59998 0 122200 -408.60025 -408.60025 0.30535927 -0.60943634 0.80537718 0.72013697 -408.60025 0 122300 -408.60025 -408.60025 0.085505689 1.1422755 0.15691926 -1.0426777 -408.60025 0 122400 -408.60025 -408.60025 0.58975532 0.19191717 0.88979345 0.68755533 -408.60025 0 122500 -408.60026 -408.60026 0.40884254 1.4257217 -0.5769028 0.37770874 -408.60026 0 122600 -408.60026 -408.60026 -0.054750093 -0.050218257 -0.054996121 -0.059035902 -408.60026 0 122631 -408.60026 -408.60026 0.00046000773 0.00022837817 0.00094644713 0.0002051979 -408.60026 0 Loop time of 0.68956 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.595705008 -408.600255022 -408.600255022 Force two-norm initial, final = 0.914836 2.04129e-06 Force max component initial, final = 0.863184 8.09781e-07 Final line search alpha, max atom move = 1 8.09781e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58718 | 0.58718 | 0.58718 | 0.0 | 85.15 Neigh | 0.028959 | 0.028959 | 0.028959 | 0.0 | 4.20 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 2.77 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.08 Other | | 0.05363 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122631 -408.49741 -408.49741 383.36103 25.286009 -67.883989 1192.6811 -408.49741 0 122700 -408.50352 -408.50352 -40.74361 -63.992817 11.046081 -69.284094 -408.50352 0 122800 -408.50356 -408.50356 4.052579 2.4466669 6.394261 3.3168092 -408.50356 0 122900 -408.50356 -408.50356 -0.83915349 -1.2811115 0.17977275 -1.4161217 -408.50356 0 123000 -408.50356 -408.50356 -0.49756891 -2.9437732 1.6170721 -0.16600561 -408.50356 0 123100 -408.50357 -408.50357 -0.072133096 -0.18633996 0.059670854 -0.089730181 -408.50357 0 123200 -408.50357 -408.50357 -0.065249768 -0.045748855 -0.089178507 -0.060821943 -408.50357 0 123300 -408.50357 -408.50357 -0.063656099 -0.011986156 -0.10426483 -0.074717316 -408.50357 0 123400 -408.50357 -408.50357 -0.0068794135 -0.021433306 0.0031609489 -0.0023658838 -408.50357 0 123500 -408.50357 -408.50357 -1.2384034e-07 3.7115875e-07 -9.8658121e-07 2.4390144e-07 -408.50357 0 123600 -408.50357 -408.50357 -7.1127215e-10 -2.0413028e-09 -9.6405499e-11 3.8918254e-12 -408.50357 0 123607 -408.50357 -408.50357 7.1236323e-11 6.3374441e-11 -6.5654586e-10 8.0688039e-10 -408.50357 0 Loop time of 1.31064 on 1 procs for 976 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 = -408.497409153 -408.503565041 -408.503565041 Force two-norm initial, final = 1.06958 1.80559e-12 Force max component initial, final = 1.02034 6.90127e-13 Final line search alpha, max atom move = 1 6.90127e-13 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 85.39 Neigh | 0.041294 | 0.041294 | 0.041294 | 0.0 | 3.15 Comm | 0.033196 | 0.033196 | 0.033196 | 0.0 | 2.53 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.08 Other | | 0.1158 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 123607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123607 -408.39395 -408.39395 416.74361 -35.291856 -18.615242 1304.1379 -408.39395 0 123700 -408.4009 -408.4009 -17.55321 -51.472625 53.532227 -54.719233 -408.4009 0 123800 -408.40104 -408.40104 -1.8770809 -4.677972 1.3627271 -2.3159978 -408.40104 0 123900 -408.40104 -408.40104 -0.63803379 -0.094568168 -1.5387961 -0.28073715 -408.40104 0 124000 -408.40104 -408.40104 -0.60100844 -0.24728871 -0.94728649 -0.60845011 -408.40104 0 124100 -408.40104 -408.40104 0.015515711 -0.066090102 -0.014285169 0.12692241 -408.40104 0 124200 -408.40104 -408.40104 0.00010149917 0.00013417654 0.00017369523 -3.3742589e-06 -408.40104 0 124300 -408.40104 -408.40104 2.8318601e-05 6.4588738e-06 3.6629516e-05 4.1867412e-05 -408.40104 0 124398 -408.40104 -408.40104 6.2026761e-10 6.7587376e-09 -4.3699476e-09 -5.2798714e-10 -408.40104 0 Loop time of 0.955105 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.393945539 -408.401039843 -408.401039843 Force two-norm initial, final = 1.16646 1.41542e-11 Force max component initial, final = 1.11603 5.78712e-12 Final line search alpha, max atom move = 1 5.78712e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80701 | 0.80701 | 0.80701 | 0.0 | 84.49 Neigh | 0.046104 | 0.046104 | 0.046104 | 0.0 | 4.83 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 2.78 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.08 Other | | 0.07442 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 124398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124398 -408.29257 -408.29257 419.16224 -75.978542 13.992161 1319.4731 -408.29257 0 124400 -408.29309 -408.29309 -6.0770761 79.113606 91.303349 -188.64818 -408.29309 0 124500 -408.2997 -408.2997 -3.9688457 3.3738038 -5.2488936 -10.031447 -408.2997 0 124600 -408.29973 -408.29973 4.8917197 7.0712017 1.777965 5.8259925 -408.29973 0 124700 -408.29973 -408.29973 -0.43145192 -0.71765688 -0.40781603 -0.16888286 -408.29973 0 124800 -408.29973 -408.29973 -0.06604363 -0.12974459 -0.059176571 -0.0092097304 -408.29973 0 124900 -408.29973 -408.29973 -0.0013010677 -0.00056572251 -0.0014972704 -0.0018402103 -408.29973 0 124916 -408.29973 -408.29973 0.00013819675 0.00017976346 5.3073776e-05 0.00018175301 -408.29973 0 Loop time of 0.802411 on 1 procs for 518 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 = -408.292569975 -408.299729827 -408.299729827 Force two-norm initial, final = 1.18104 2.28739e-07 Force max component initial, final = 1.12955 1.55561e-07 Final line search alpha, max atom move = 1 1.55561e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66397 | 0.66397 | 0.66397 | 0.0 | 82.75 Neigh | 0.057991 | 0.057991 | 0.057991 | 0.0 | 7.23 Comm | 0.0329 | 0.0329 | 0.0329 | 0.0 | 4.10 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.07 Other | | 0.0469 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124916 -408.19774 -408.19774 401.03751 -106.84623 37.299751 1272.659 -408.19774 0 125000 -408.20426 -408.20426 2.6960399 -1.4459953 3.5791451 5.9549699 -408.20426 0 125100 -408.20431 -408.20431 -10.423456 -7.8064656 -6.1735501 -17.290353 -408.20431 0 125200 -408.20431 -408.20431 0.20472159 0.32055225 0.19786605 0.095746476 -408.20431 0 125300 -408.20431 -408.20431 0.00082981369 0.0028936849 -0.00018889253 -0.00021535126 -408.20431 0 125400 -408.20431 -408.20431 3.0222343e-08 2.8090628e-07 3.3063139e-08 -2.2330239e-07 -408.20431 0 125451 -408.20431 -408.20431 4.5979775e-09 4.171548e-09 4.5343713e-09 5.0880131e-09 -408.20431 0 Loop time of 0.628218 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.19773954 -408.204309107 -408.204309107 Force two-norm initial, final = 1.14073 9.58338e-12 Force max component initial, final = 1.08987 4.35653e-12 Final line search alpha, max atom move = 1 4.35653e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52316 | 0.52316 | 0.52316 | 0.0 | 83.28 Neigh | 0.039441 | 0.039441 | 0.039441 | 0.0 | 6.28 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.83 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.08 Other | | 0.04727 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 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 : 125451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125451 -408.11166 -408.11166 372.39518 -116.32161 52.44806 1181.0591 -408.11166 0 125500 -408.11702 -408.11702 17.717798 -13.66939 48.051482 18.771302 -408.11702 0 125600 -408.11724 -408.11724 -1.9565279 -2.4779393 2.246495 -5.6381392 -408.11724 0 125700 -408.11724 -408.11724 1.4017257 3.5686364 0.10565972 0.53088106 -408.11724 0 125800 -408.11724 -408.11724 0.51413792 0.13028674 0.99052375 0.42160328 -408.11724 0 125900 -408.11724 -408.11724 0.0059316461 0.0017585453 0.0048496987 0.011186694 -408.11724 0 126000 -408.11724 -408.11724 4.8079109e-05 0.00018447109 1.9675571e-05 -5.9909335e-05 -408.11724 0 126020 -408.11724 -408.11724 3.5314019e-05 0.00016146721 9.447425e-06 -6.4972577e-05 -408.11724 0 Loop time of 0.86005 on 1 procs for 569 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.111657209 -408.117242352 -408.117242352 Force two-norm initial, final = 1.05954 1.68804e-07 Force max component initial, final = 1.0118 1.384e-07 Final line search alpha, max atom move = 1 1.384e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72019 | 0.72019 | 0.72019 | 0.0 | 83.74 Neigh | 0.046122 | 0.046122 | 0.046122 | 0.0 | 5.36 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.07217 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 126020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126020 -408.03659 -408.03659 330.3572 -112.61158 56.045552 1047.6376 -408.03659 0 126100 -408.04091 -408.04091 -1.5725241 -8.4331448 0.35407948 3.361493 -408.04091 0 126200 -408.04097 -408.04097 8.287675 -0.49795723 11.754495 13.606487 -408.04097 0 126300 -408.04097 -408.04097 -1.7352697 -2.3731162 -0.77372111 -2.0589718 -408.04097 0 126400 -408.04097 -408.04097 0.012329288 0.025427965 0.045645641 -0.034085741 -408.04097 0 126500 -408.04097 -408.04097 0.0031798231 0.010152617 0.0061062407 -0.0067193879 -408.04097 0 126600 -408.04097 -408.04097 3.7284804e-06 1.8306389e-05 -5.1310084e-06 -1.9899392e-06 -408.04097 0 126668 -408.04097 -408.04097 9.4640658e-07 7.0335953e-07 -1.5591002e-06 3.6949604e-06 -408.04097 0 Loop time of 0.781256 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.03658616 -408.040967776 -408.040967776 Force two-norm initial, final = 0.940596 1.03425e-08 Force max component initial, final = 0.897813 3.16622e-09 Final line search alpha, max atom move = 1 3.16622e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66034 | 0.66034 | 0.66034 | 0.0 | 84.52 Neigh | 0.035556 | 0.035556 | 0.035556 | 0.0 | 4.55 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.06245 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126668 -407.97368 -407.97368 279.99438 -104.20992 51.833808 892.35927 -407.97368 0 126700 -407.9757 -407.9757 8.0650604 -60.96615 58.706136 26.455195 -407.9757 0 126800 -407.97592 -407.97592 -0.17404125 -0.3365666 0.0046192806 -0.19017644 -407.97592 0 126900 -407.97592 -407.97592 0.19596628 -0.3683295 -0.21412884 1.1703572 -407.97592 0 127000 -407.97592 -407.97592 0.0051184823 0.013050965 0.0037759556 -0.0014714741 -407.97592 0 127100 -407.97592 -407.97592 -1.1146424e-06 -1.6780403e-06 1.8638154e-07 -1.8522686e-06 -407.97592 0 127194 -407.97592 -407.97592 1.1801468e-08 1.4364637e-08 1.3922368e-08 7.1173985e-09 -407.97592 0 Loop time of 0.82888 on 1 procs for 526 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 = -407.973683705 -407.975924298 -407.975924298 Force two-norm initial, final = 0.801717 2.26737e-11 Force max component initial, final = 0.764989 1.23194e-11 Final line search alpha, max atom move = 1 1.23194e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.718 | 0.718 | 0.718 | 0.0 | 86.62 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 3.19 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 2.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.08 Other | | 0.06292 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127194 -407.92246 -407.92246 225.54919 -90.877835 45.281539 722.24386 -407.92246 0 127200 -407.92384 -407.92384 -6.346555 44.246253 -104.3658 41.079883 -407.92384 0 127300 -407.92452 -407.92452 -35.091577 -41.835974 -10.720771 -52.717986 -407.92452 0 127400 -407.92455 -407.92455 -0.49431998 1.3178815 -3.0767776 0.27593619 -407.92455 0 127500 -407.92455 -407.92455 -0.02236164 -0.16466167 -0.08374955 0.1813263 -407.92455 0 127584 -407.92455 -407.92455 0.0033768761 -0.01404006 0.034029767 -0.0098590782 -407.92455 0 Loop time of 0.693836 on 1 procs for 390 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 = -407.922464045 -407.924550033 -407.924550033 Force two-norm initial, final = 0.649432 3.6279e-05 Force max component initial, final = 0.619333 2.91868e-05 Final line search alpha, max atom move = 1 2.91868e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57187 | 0.57187 | 0.57187 | 0.0 | 82.42 Neigh | 0.052859 | 0.052859 | 0.052859 | 0.0 | 7.62 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 2.67 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.04995 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 127584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127584 -407.8843 -407.8843 172.7341 -68.601482 38.076532 548.72724 -407.8843 0 127600 -407.88529 -407.88529 -82.835235 -81.091513 -155.51313 -11.901064 -407.88529 0 127700 -407.88551 -407.88551 -4.8278838 -4.3239367 -2.1102739 -8.0494409 -407.88551 0 127800 -407.88551 -407.88551 0.59448336 0.53297607 0.92814323 0.32233078 -407.88551 0 127900 -407.88551 -407.88551 0.3359986 -0.029399929 0.59815068 0.43924505 -407.88551 0 128000 -407.88551 -407.88551 -0.028012798 0.046535272 -0.11894025 -0.011633412 -407.88551 0 128100 -407.88551 -407.88551 -0.091312183 -0.084872529 -0.050369233 -0.13869479 -407.88551 0 128200 -407.88551 -407.88551 -0.11566929 -0.14380069 -0.21817694 0.014969769 -407.88551 0 128300 -407.88551 -407.88551 0.00059082511 -0.00011799147 0.0010481016 0.00084236519 -407.88551 0 128400 -407.88551 -407.88551 0.00046007816 0.00023140569 0.00062666466 0.00052216412 -407.88551 0 128500 -407.88551 -407.88551 6.0960105e-06 -0.00010964289 0.00015937275 -3.1441819e-05 -407.88551 0 128600 -407.88551 -407.88551 -1.4193688e-08 -2.3607636e-07 2.1333927e-07 -1.9843974e-08 -407.88551 0 128653 -407.88551 -407.88551 -1.0455618e-08 -2.9924002e-08 -8.5696776e-09 7.1268259e-09 -407.88551 0 Loop time of 1.55627 on 1 procs for 1069 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 = -407.884303342 -407.885507639 -407.885507639 Force two-norm initial, final = 0.493262 3.59411e-11 Force max component initial, final = 0.470651 2.56727e-11 Final line search alpha, max atom move = 1 2.56727e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3315 | 1.3315 | 1.3315 | 0.0 | 85.55 Neigh | 0.046359 | 0.046359 | 0.046359 | 0.0 | 2.98 Comm | 0.042873 | 0.042873 | 0.042873 | 0.0 | 2.75 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.08 Other | | 0.134 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 128653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128653 -407.85907 -407.85907 114.10788 -47.844779 24.630687 365.53774 -407.85907 0 128700 -407.85958 -407.85958 23.144722 42.419556 10.265024 16.749585 -407.85958 0 128800 -407.85961 -407.85961 -0.013150227 0.043730342 -0.070205405 -0.012975616 -407.85961 0 128900 -407.85961 -407.85961 -0.010526586 -0.0067085103 -0.021051993 -0.0038192552 -407.85961 0 128986 -407.85961 -407.85961 -0.00057920457 -0.0015659465 0.00068187056 -0.00085353778 -407.85961 0 Loop time of 0.818065 on 1 procs for 333 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 = -407.85906654 -407.859607907 -407.859607907 Force two-norm initial, final = 0.328797 2.78591e-06 Force max component initial, final = 0.313584 1.34361e-06 Final line search alpha, max atom move = 1 1.34361e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65665 | 0.65665 | 0.65665 | 0.0 | 80.27 Neigh | 0.080085 | 0.080085 | 0.080085 | 0.0 | 9.79 Comm | 0.035568 | 0.035568 | 0.035568 | 0.0 | 4.35 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.04 Other | | 0.04535 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128986 -407.84627 -407.84627 58.004009 -24.121578 12.445951 185.68765 -407.84627 0 128998 -407.84635 -407.84635 -59.960369 -6.9163159 -142.6657 -30.299095 -407.84635 0 Loop time of 0.0798609 on 1 procs for 12 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.846266561 -407.84634583 -407.84634583 Force two-norm initial, final = 0.16697 0.126952 Force max component initial, final = 0.159316 0.122406 Final line search alpha, max atom move = 6.01113e-07 7.35796e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055375 | 0.055375 | 0.055375 | 0.0 | 69.34 Neigh | 0.0040138 | 0.0040138 | 0.0040138 | 0.0 | 5.03 Comm | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.01911 | | | 23.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 128998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128998 -407.84524 -407.84524 -54.046603 -7.0714724 -142.56528 -12.503054 -407.84524 0 129000 -407.84525 -407.84525 -8.9633011 -4.6406587 -3.9384065 -18.310838 -407.84525 0 129100 -407.84531 -407.84531 0.90064943 -4.8360155 5.4834805 2.0544833 -407.84531 0 129200 -407.84531 -407.84531 0.033742675 0.052912606 -0.04146158 0.089776999 -407.84531 0 129300 -407.84531 -407.84531 0.00082541907 0.0010914322 0.00059171922 0.00079310581 -407.84531 0 129400 -407.84531 -407.84531 1.2452099e-05 1.250339e-05 1.2519452e-05 1.2333456e-05 -407.84531 0 129486 -407.84531 -407.84531 -6.1026128e-09 -8.2629621e-09 -7.5825188e-09 -2.4623576e-09 -407.84531 0 Loop time of 0.634726 on 1 procs for 488 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 = -407.845241642 -407.845314631 -407.845314631 Force two-norm initial, final = 0.125016 1.1468e-11 Force max component initial, final = 0.122329 7.08959e-12 Final line search alpha, max atom move = 1 7.08959e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51879 | 0.51879 | 0.51879 | 0.0 | 81.73 Neigh | 0.028111 | 0.028111 | 0.028111 | 0.0 | 4.43 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 2.52 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.08 Other | | 0.07125 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 129486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129486 -407.85734 -407.85734 -52.470765 22.983085 -12.625364 -167.77002 -407.85734 0 129500 -407.85743 -407.85743 -4.380573 4.9134833 -12.532939 -5.5222636 -407.85743 0 129600 -407.85745 -407.85745 -0.3497592 0.14624369 -0.16352913 -1.0319922 -407.85745 0 129700 -407.85745 -407.85745 0.028508423 0.11179149 -0.059179382 0.032913162 -407.85745 0 129787 -407.85745 -407.85745 -0.0086981932 0.0011750345 -0.0021473807 -0.025122234 -407.85745 0 Loop time of 0.359773 on 1 procs for 301 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 = -407.857335239 -407.857453063 -407.857453063 Force two-norm initial, final = 0.151061 2.71049e-05 Force max component initial, final = 0.143953 2.15561e-05 Final line search alpha, max atom move = 1 2.15561e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30738 | 0.30738 | 0.30738 | 0.0 | 85.44 Neigh | 0.014536 | 0.014536 | 0.014536 | 0.0 | 4.04 Comm | 0.0097885 | 0.0097885 | 0.0097885 | 0.0 | 2.72 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.08 Other | | 0.02773 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 129787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129787 -407.88237 -407.88237 -109.62273 44.575489 -24.431982 -349.01169 -407.88237 0 129800 -407.88278 -407.88278 -57.070917 -65.818006 -80.516527 -24.878219 -407.88278 0 129900 -407.88287 -407.88287 7.9158877 8.3675643 5.6299586 9.7501402 -407.88287 0 130000 -407.88287 -407.88287 -0.88775582 -0.097610701 -1.2388427 -1.326814 -407.88287 0 130100 -407.88287 -407.88287 0.80748081 1.2443607 0.80092235 0.37715941 -407.88287 0 130200 -407.88287 -407.88287 0.0088406673 0.013534748 0.0036364916 0.0093507622 -407.88287 0 130300 -407.88287 -407.88287 0.0021168102 0.002818755 0.0026195369 0.00091213873 -407.88287 0 130400 -407.88287 -407.88287 0.00026899407 -0.00060810724 0.00081479299 0.00060029646 -407.88287 0 130500 -407.88287 -407.88287 -5.0196682e-07 -1.1960853e-06 8.3044873e-08 -3.9285999e-07 -407.88287 0 130600 -407.88287 -407.88287 5.842764e-09 1.1084374e-08 4.5581808e-09 1.8857377e-09 -407.88287 0 130674 -407.88287 -407.88287 -1.3749682e-09 -1.1090429e-09 -2.9129021e-09 -1.0295956e-10 -407.88287 0 Loop time of 1.50624 on 1 procs for 887 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 = -407.882368347 -407.882866142 -407.882866142 Force two-norm initial, final = 0.313252 4.02912e-12 Force max component initial, final = 0.299447 2.49897e-12 Final line search alpha, max atom move = 1 2.49897e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2619 | 1.2619 | 1.2619 | 0.0 | 83.78 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 1.35 Comm | 0.092331 | 0.092331 | 0.092331 | 0.0 | 6.13 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.06 Other | | 0.1306 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 130674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130674 -407.91974 -407.91974 -160.52911 61.133026 -35.204987 -507.51535 -407.91974 0 130700 -407.92072 -407.92072 -7.464021 1.9386736 -16.325968 -8.004769 -407.92072 0 130800 -407.92084 -407.92084 0.015978639 1.376583 -1.2379185 -0.090728578 -407.92084 0 130900 -407.92084 -407.92084 0.048610224 0.053042669 0.070345386 0.022442616 -407.92084 0 131000 -407.92084 -407.92084 0.0097597037 0.028595954 -0.040911584 0.041594741 -407.92084 0 131100 -407.92084 -407.92084 -4.0682339e-05 3.3629258e-05 -0.00020024182 4.4565544e-05 -407.92084 0 131200 -407.92084 -407.92084 -1.4014982e-08 -4.8068069e-08 -5.1267388e-08 5.7290512e-08 -407.92084 0 131247 -407.92084 -407.92084 -5.6593784e-09 -1.4084456e-08 -7.6603374e-09 4.7666586e-09 -407.92084 0 Loop time of 0.690424 on 1 procs for 573 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 = -407.919741417 -407.920841751 -407.920841751 Force two-norm initial, final = 0.45584 2.23609e-11 Force max component initial, final = 0.435388 1.20799e-11 Final line search alpha, max atom move = 1 1.20799e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 85.57 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 3.19 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 2.82 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.08 Other | | 0.05747 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 131247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131247 -407.96965 -407.96965 -210.5591 77.939467 -44.091649 -665.52513 -407.96965 0 131300 -407.97151 -407.97151 -6.0174598 -46.098507 23.855601 4.1905259 -407.97151 0 131400 -407.97157 -407.97157 16.654355 15.228434 18.858356 15.876274 -407.97157 0 131500 -407.97157 -407.97157 0.44282814 0.67589693 0.36258523 0.29000227 -407.97157 0 131600 -407.97157 -407.97157 0.074673737 0.054781301 0.26498769 -0.095747784 -407.97157 0 131700 -407.97157 -407.97157 -0.0060171606 0.002476262 -0.0081051992 -0.012422545 -407.97157 0 131800 -407.97157 -407.97157 -0.00010126826 -0.00024941047 0.00055724633 -0.00061164063 -407.97157 0 131900 -407.97157 -407.97157 -1.7419582e-06 -1.3440185e-06 -1.7746971e-06 -2.1071591e-06 -407.97157 0 132000 -407.97157 -407.97157 -1.3538096e-08 -4.083961e-09 -1.0046413e-08 -2.6483914e-08 -407.97157 0 132044 -407.97157 -407.97157 1.7944769e-08 2.2419951e-08 2.9154919e-09 2.8498863e-08 -407.97157 0 Loop time of 1.08551 on 1 procs for 797 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 = -407.969651005 -407.971573814 -407.971573814 Force two-norm initial, final = 0.597591 3.18904e-11 Force max component initial, final = 0.57084 2.44456e-11 Final line search alpha, max atom move = 1 2.44456e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93653 | 0.93653 | 0.93653 | 0.0 | 86.28 Neigh | 0.039367 | 0.039367 | 0.039367 | 0.0 | 3.63 Comm | 0.027494 | 0.027494 | 0.027494 | 0.0 | 2.53 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.08109 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132044 -408.03177 -408.03177 -256.36219 90.938702 -49.810195 -810.21507 -408.03177 0 132100 -408.03462 -408.03462 -50.192872 -15.747078 -67.590135 -67.241405 -408.03462 0 132200 -408.03468 -408.03468 -0.0079758381 0.49990803 -0.32503661 -0.19879893 -408.03468 0 132300 -408.03468 -408.03468 -0.29088687 -0.52224649 -0.48684214 0.13642803 -408.03468 0 132400 -408.03468 -408.03468 -0.043089383 0.25229849 -0.72240629 0.34083965 -408.03468 0 132500 -408.03468 -408.03468 0.018282754 0.012359604 0.025130139 0.01735852 -408.03468 0 132600 -408.03468 -408.03468 0.00046160722 0.00052372211 0.00022507998 0.00063601959 -408.03468 0 132700 -408.03468 -408.03468 -2.4521143e-05 -3.9515471e-05 -2.7266645e-05 -6.7813112e-06 -408.03468 0 132711 -408.03468 -408.03468 1.6539513e-06 -1.1172838e-06 4.4530069e-06 1.6261307e-06 -408.03468 0 Loop time of 0.803008 on 1 procs for 667 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 = -408.031774983 -408.034682503 -408.034682503 Force two-norm initial, final = 0.727323 4.92008e-09 Force max component initial, final = 0.694783 3.81768e-09 Final line search alpha, max atom move = 1 3.81768e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68335 | 0.68335 | 0.68335 | 0.0 | 85.10 Neigh | 0.029722 | 0.029722 | 0.029722 | 0.0 | 3.70 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.11 Other | | 0.06598 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132711 -408.10601 -408.10601 -300.02047 96.428419 -54.064087 -942.42576 -408.10601 0 132800 -408.10999 -408.10999 -57.805341 -3.7189645 -93.639541 -76.057516 -408.10999 0 132900 -408.11002 -408.11002 0.38782515 0.45136555 0.62438762 0.087722286 -408.11002 0 133000 -408.11002 -408.11002 0.066845561 0.11253954 -0.016885094 0.10488224 -408.11002 0 133100 -408.11002 -408.11002 0.16052589 -0.02410005 0.038054651 0.46762306 -408.11002 0 133200 -408.11002 -408.11002 -0.062382489 -0.049242227 -0.04787772 -0.090027519 -408.11002 0 133300 -408.11002 -408.11002 -4.1313024e-05 -0.00061313523 -0.0008229847 0.0013121809 -408.11002 0 133400 -408.11002 -408.11002 0.00080231088 0.00077390281 0.002076569 -0.00044353919 -408.11002 0 133500 -408.11002 -408.11002 3.3614968e-08 2.3239543e-08 3.0065625e-08 4.7539737e-08 -408.11002 0 133587 -408.11002 -408.11002 -1.0059501e-09 -6.7126569e-09 -3.098048e-09 6.7928546e-09 -408.11002 0 Loop time of 1.04378 on 1 procs for 876 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 = -408.106013237 -408.11001582 -408.11001582 Force two-norm initial, final = 0.845342 9.04554e-12 Force max component initial, final = 0.807932 5.82401e-12 Final line search alpha, max atom move = 1 5.82401e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89664 | 0.89664 | 0.89664 | 0.0 | 85.90 Neigh | 0.035712 | 0.035712 | 0.035712 | 0.0 | 3.42 Comm | 0.028263 | 0.028263 | 0.028263 | 0.0 | 2.71 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.08 Other | | 0.08214 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133587 -408.19079 -408.19079 -333.49792 100.01365 -48.741505 -1051.7659 -408.19079 0 133600 -408.19497 -408.19497 16.479359 68.967714 11.423394 -30.95303 -408.19497 0 133700 -408.19586 -408.19586 -2.959501 8.9652489 -10.02729 -7.8164618 -408.19586 0 133800 -408.19586 -408.19586 -1.8175392 2.6097495 1.0983347 -9.1607019 -408.19586 0 133900 -408.19586 -408.19586 0.17815993 0.2146662 -0.030328156 0.35014174 -408.19586 0 134000 -408.19586 -408.19586 0.00019358751 -0.0030469333 0.0026224496 0.0010052463 -408.19586 0 134100 -408.19586 -408.19586 0.00024551523 -2.2612825e-05 0.00028588955 0.00047326897 -408.19586 0 134200 -408.19586 -408.19586 1.388252e-06 1.7311501e-06 1.9318305e-06 5.0177536e-07 -408.19586 0 134247 -408.19586 -408.19586 -5.830484e-08 -3.103738e-08 -7.5868143e-08 -6.8008997e-08 -408.19586 0 Loop time of 0.907952 on 1 procs for 660 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 = -408.190787091 -408.19586373 -408.19586373 Force two-norm initial, final = 0.942778 6.23299e-10 Force max component initial, final = 0.901378 1.15752e-10 Final line search alpha, max atom move = 1 1.15752e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76784 | 0.76784 | 0.76784 | 0.0 | 84.57 Neigh | 0.03935 | 0.03935 | 0.03935 | 0.0 | 4.33 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 4.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.06207 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 134247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134247 -408.28463 -408.28463 -360.0436 89.92036 -38.29437 -1131.7568 -408.28463 0 134300 -408.29035 -408.29035 -50.222276 -49.172243 -81.612195 -19.882391 -408.29035 0 134351 -408.29077 -408.29077 -76.059173 -115.71614 -23.339391 -89.121985 -408.29077 0 Loop time of 0.187229 on 1 procs for 104 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.284626348 -408.290768751 -408.290768751 Force two-norm initial, final = 1.01336 0.127177 Force max component initial, final = 0.969593 0.0990795 Final line search alpha, max atom move = 6.48652e-07 6.4268e-08 Iterations, force evaluations = 104 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11948 | 0.11948 | 0.11948 | 0.0 | 63.82 Neigh | 0.049861 | 0.049861 | 0.049861 | 0.0 | 26.63 Comm | 0.0063946 | 0.0063946 | 0.0063946 | 0.0 | 3.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.06 Other | | 0.01135 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 134351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134351 -408.38443 -408.38443 -448.53697 -48.087 -41.995558 -1255.5283 -408.38443 0 134378 -408.39086 -408.39086 24.080214 -11.941051 66.123587 18.058107 -408.39086 0 Loop time of 0.0675151 on 1 procs for 27 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.384430885 -408.390862596 -408.390862596 Force two-norm initial, final = 1.11738 0.0688031 Force max component initial, final = 1.0753 0.0566086 Final line search alpha, max atom move = 1.34538e-06 7.61598e-08 Iterations, force evaluations = 27 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04975 | 0.04975 | 0.04975 | 0.0 | 73.69 Neigh | 0.011726 | 0.011726 | 0.011726 | 0.0 | 17.37 Comm | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.06 Other | | 0.003922 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 134378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134378 -408.48469 -408.48469 -343.02662 18.360266 74.376701 -1121.8168 -408.48469 0 134380 -408.48498 -408.48498 323.41247 430.09373 447.78436 92.359336 -408.48498 0 Loop time of 0.0344131 on 1 procs for 2 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.484693673 -408.484976489 -408.484976489 Force two-norm initial, final = 1.00449 0.608629 Force max component initial, final = 0.960366 0.383144 Final line search alpha, max atom move = 2.35929e-08 9.03946e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03041 | 0.03041 | 0.03041 | 0.0 | 88.37 Neigh | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 2.62 Comm | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.00231 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 134380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134380 -408.56429 -408.56429 10.253827 409.50595 492.00436 -870.74883 -408.56429 0 134400 -408.58519 -408.58519 -76.462426 -115.03869 -108.60557 -5.7430257 -408.58519 0 134500 -408.5906 -408.5906 -12.494087 -5.4244301 -6.7131719 -25.34466 -408.5906 0 134600 -408.59076 -408.59076 -0.28806404 -1.7084645 0.94641837 -0.10214594 -408.59076 0 134700 -408.59076 -408.59076 -0.22898459 -0.13248615 0.48293839 -1.037406 -408.59076 0 134800 -408.59076 -408.59076 -0.015962928 -0.0064313597 0.021646023 -0.063103447 -408.59076 0 134900 -408.59076 -408.59076 -0.0038877923 -0.00061229995 -0.0084818706 -0.0025692064 -408.59076 0 135000 -408.59076 -408.59076 -0.0022817881 -0.0025293312 -0.0020951522 -0.0022208809 -408.59076 0 135100 -408.59076 -408.59076 1.7938873e-05 -0.00017288898 -0.00030164455 0.00052835015 -408.59076 0 135200 -408.59076 -408.59076 -1.6593828e-07 3.2506917e-06 1.0283514e-06 -4.776858e-06 -408.59076 0 135300 -408.59076 -408.59076 1.6032045e-08 9.2057835e-08 -4.7622175e-09 -3.9199481e-08 -408.59076 0 135400 -408.59076 -408.59076 -5.9007659e-10 -1.1020732e-09 -1.3195877e-09 6.5143107e-10 -408.59076 0 135422 -408.59076 -408.59076 2.0769437e-09 7.3743578e-10 4.7761093e-09 7.1728597e-10 -408.59076 0 Loop time of 1.32449 on 1 procs for 1042 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 = -408.564286713 -408.590764804 -408.590764804 Force two-norm initial, final = 1.06674 5.12214e-12 Force max component initial, final = 0.745076 4.08589e-12 Final line search alpha, max atom move = 1 4.08589e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 85.21 Neigh | 0.057183 | 0.057183 | 0.057183 | 0.0 | 4.32 Comm | 0.036991 | 0.036991 | 0.036991 | 0.0 | 2.79 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.1005 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135422 -408.67099 -408.67099 -300.88297 -85.163818 109.53915 -927.02423 -408.67099 0 135500 -408.67583 -408.67583 5.2245795 22.392758 -15.192087 8.4730675 -408.67583 0 135600 -408.67593 -408.67593 -0.47601961 1.8489775 -0.80314095 -2.4738954 -408.67593 0 135700 -408.67593 -408.67593 0.19361544 -0.068630824 0.81611112 -0.16663399 -408.67593 0 135800 -408.67593 -408.67593 -0.623962 -0.38499058 -0.81440008 -0.67249533 -408.67593 0 135900 -408.67593 -408.67593 -0.00022485652 -0.00074311203 -0.0010894563 0.0011579988 -408.67593 0 136000 -408.67593 -408.67593 -0.00021034628 -0.0010216863 0.00095777997 -0.00056713253 -408.67593 0 136032 -408.67593 -408.67593 -0.00016105437 0.00028255549 -0.00028522662 -0.00048049198 -408.67593 0 Loop time of 0.762949 on 1 procs for 610 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 = -408.670987508 -408.675930694 -408.675930694 Force two-norm initial, final = 0.839022 5.37702e-07 Force max component initial, final = 0.793092 4.11163e-07 Final line search alpha, max atom move = 1 4.11163e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62727 | 0.62727 | 0.62727 | 0.0 | 82.22 Neigh | 0.053031 | 0.053031 | 0.053031 | 0.0 | 6.95 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 2.88 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.08 Other | | 0.05998 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 136032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136032 -408.73933 -408.73933 -234.26659 -158.74864 172.61303 -716.66415 -408.73933 0 136100 -408.74249 -408.74249 -6.0149195 -16.844738 -3.1755879 1.9755675 -408.74249 0 136200 -408.74254 -408.74254 -3.80178 -4.7675345 -1.6103404 -5.0274653 -408.74254 0 136300 -408.74255 -408.74255 0.10529622 0.61465097 -0.54696465 0.24820233 -408.74255 0 136400 -408.74255 -408.74255 -0.24468457 -0.49853746 0.20380496 -0.43932122 -408.74255 0 136500 -408.74255 -408.74255 -0.0094434567 -0.051708086 0.0093966937 0.013981022 -408.74255 0 136600 -408.74255 -408.74255 -4.1238346e-05 -0.00015000796 -5.0992177e-05 7.7285097e-05 -408.74255 0 136700 -408.74255 -408.74255 -4.6064128e-07 2.263862e-06 -5.6727824e-06 2.0269965e-06 -408.74255 0 136753 -408.74255 -408.74255 -1.2825633e-07 -1.6586838e-08 -1.7546348e-08 -3.506358e-07 -408.74255 0 Loop time of 1.13102 on 1 procs for 721 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 = -408.739325865 -408.742545325 -408.742545325 Force two-norm initial, final = 0.673361 3.04176e-10 Force max component initial, final = 0.612967 2.99955e-10 Final line search alpha, max atom move = 1 2.99955e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97899 | 0.97899 | 0.97899 | 0.0 | 86.56 Neigh | 0.03184 | 0.03184 | 0.03184 | 0.0 | 2.82 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 2.19 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.09458 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136753 -408.78382 -408.78382 -150.37827 -226.25502 234.09918 -458.97898 -408.78382 0 136800 -408.78488 -408.78488 57.24993 61.1047 30.465806 80.179285 -408.78488 0 136900 -408.78493 -408.78493 -0.67887431 2.1772057 1.7518104 -5.965639 -408.78493 0 137000 -408.78493 -408.78493 -0.05959622 -0.059721136 -0.066683966 -0.052383559 -408.78493 0 137100 -408.78493 -408.78493 -0.058115909 -0.39890398 0.089510079 0.13504617 -408.78493 0 137200 -408.78493 -408.78493 -0.00010964847 0.00024682913 -0.0055954756 0.0050197011 -408.78493 0 137285 -408.78493 -408.78493 6.3460694e-06 -0.00013374875 -0.0003234627 0.00047624965 -408.78493 0 Loop time of 0.634389 on 1 procs for 532 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 = -408.783817196 -408.784933029 -408.784933029 Force two-norm initial, final = 0.497395 5.07764e-07 Force max component initial, final = 0.392493 4.07311e-07 Final line search alpha, max atom move = 1 4.07311e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53199 | 0.53199 | 0.53199 | 0.0 | 83.86 Neigh | 0.033418 | 0.033418 | 0.033418 | 0.0 | 5.27 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.05034 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 59 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 : 137285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137285 -408.80271 -408.80271 -66.032991 -296.62412 293.5529 -195.02775 -408.80271 0 137300 -408.80292 -408.80292 -11.926227 -25.109391 -21.618293 10.949003 -408.80292 0 137400 -408.80296 -408.80296 -3.1055023 -1.6402964 -5.7996362 -1.8765743 -408.80296 0 137500 -408.80296 -408.80296 0.46891304 0.57790578 0.303744 0.52508935 -408.80296 0 137600 -408.80296 -408.80296 -0.1461706 -0.12315141 -0.15529831 -0.16006209 -408.80296 0 137700 -408.80296 -408.80296 -0.0017797629 -0.0054994751 0.0021214098 -0.0019612234 -408.80296 0 137741 -408.80296 -408.80296 2.997565e-05 3.5027182e-05 3.2024443e-05 2.2875325e-05 -408.80296 0 Loop time of 0.655713 on 1 procs for 456 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 = -408.802706751 -408.802957874 -408.802957874 Force two-norm initial, final = 0.397393 1.82165e-07 Force max component initial, final = 0.253627 5.18043e-08 Final line search alpha, max atom move = 1 5.18043e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57389 | 0.57389 | 0.57389 | 0.0 | 87.52 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 3.62 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 2.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.07 Other | | 0.04317 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 137741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137741 -408.79781 -408.79781 17.357379 -337.70262 331.109 58.66576 -408.79781 0 137800 -408.79791 -408.79791 5.3591786 8.0530088 5.3288443 2.6956826 -408.79791 0 137900 -408.79791 -408.79791 0.21972152 0.64522691 0.27896057 -0.26502292 -408.79791 0 138000 -408.79791 -408.79791 0.042555776 -0.023536419 -0.042966158 0.1941699 -408.79791 0 138100 -408.79791 -408.79791 0.011171353 -0.0007862068 -0.014023116 0.048323383 -408.79791 0 138200 -408.79791 -408.79791 -0.00016056295 -0.00019394079 -0.00029698328 9.2352126e-06 -408.79791 0 138300 -408.79791 -408.79791 -1.7954058e-08 3.0962222e-08 -3.3375105e-08 -5.144929e-08 -408.79791 0 138400 -408.79791 -408.79791 -2.608349e-09 -6.1709354e-09 -2.7895351e-10 -1.375158e-09 -408.79791 0 138404 -408.79791 -408.79791 2.5696789e-10 1.059985e-09 -7.5908827e-10 4.7000694e-10 -408.79791 0 Loop time of 1.05961 on 1 procs for 663 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 = -408.797809899 -408.7979108 -408.7979108 Force two-norm initial, final = 0.407783 3.07163e-12 Force max component initial, final = 0.288736 9.06575e-13 Final line search alpha, max atom move = 1 9.06575e-13 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94406 | 0.94406 | 0.94406 | 0.0 | 89.09 Neigh | 0.003412 | 0.003412 | 0.003412 | 0.0 | 0.32 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 1.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.06 Other | | 0.09147 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138404 -408.76829 -408.76829 108.38898 30.800826 -31.972737 326.33884 -408.76829 0 138500 -408.7688 -408.7688 -4.9024198 -3.6686809 -17.147309 6.1087303 -408.7688 0 138600 -408.7688 -408.7688 -0.16153202 -0.70660199 -0.70833757 0.93034349 -408.7688 0 138700 -408.7688 -408.7688 -0.4734351 -0.94874325 -0.59693516 0.12537312 -408.7688 0 138800 -408.7688 -408.7688 0.0015411724 -0.1530784 0.028256172 0.12944575 -408.7688 0 138851 -408.7688 -408.7688 -0.0015332226 0.024105914 0.00012356519 -0.028829147 -408.7688 0 Loop time of 0.543255 on 1 procs for 447 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 = -408.768286397 -408.768800699 -408.768800699 Force two-norm initial, final = 0.295182 3.22541e-05 Force max component initial, final = 0.279024 2.46472e-05 Final line search alpha, max atom move = 1 2.46472e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45882 | 0.45882 | 0.45882 | 0.0 | 84.46 Neigh | 0.027485 | 0.027485 | 0.027485 | 0.0 | 5.06 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 2.76 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.08 Other | | 0.04147 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 138851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138851 -408.73954 -408.73954 105.45253 -341.83715 330.88933 327.30541 -408.73954 0 138900 -408.74012 -408.74012 3.0938851 2.1174652 5.2100332 1.9541569 -408.74012 0 139000 -408.74013 -408.74013 1.6209994 -1.0534375 3.4597873 2.4566486 -408.74013 0 139100 -408.74013 -408.74013 0.064099854 0.023311994 0.11197975 0.057007823 -408.74013 0 139200 -408.74013 -408.74013 0.053503521 0.11286616 -0.033059425 0.080703831 -408.74013 0 139300 -408.74013 -408.74013 -4.2697849e-05 -0.00010600256 6.4246232e-07 -2.2733452e-05 -408.74013 0 139400 -408.74013 -408.74013 2.44208e-08 1.4369295e-07 4.2033783e-07 -4.9076838e-07 -408.74013 0 139500 -408.74013 -408.74013 -3.1928159e-08 -5.3188399e-08 -7.6873558e-09 -3.4908722e-08 -408.74013 0 139518 -408.74013 -408.74013 -5.739802e-09 1.3710096e-08 5.7102346e-09 -3.6639737e-08 -408.74013 0 Loop time of 0.753552 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.739540737 -408.740133953 -408.740133953 Force two-norm initial, final = 0.501659 3.42629e-11 Force max component initial, final = 0.292298 3.13273e-11 Final line search alpha, max atom move = 1 3.13273e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64572 | 0.64572 | 0.64572 | 0.0 | 85.69 Neigh | 0.026219 | 0.026219 | 0.026219 | 0.0 | 3.48 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 2.77 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.08 Other | | 0.05994 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 139518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139518 -408.70006 -408.70006 146.59184 -334.12866 324.69289 449.21129 -408.70006 0 139600 -408.70107 -408.70107 -3.9650385 -10.408599 -1.4495149 -0.037001923 -408.70107 0 139700 -408.70108 -408.70108 1.1808062 0.59026406 1.1053363 1.8468182 -408.70108 0 139800 -408.70108 -408.70108 0.0024412619 -0.094641364 0.10032378 0.0016413719 -408.70108 0 139900 -408.70108 -408.70108 0.0035165662 0.0049300087 0.0048211101 0.00079857977 -408.70108 0 140000 -408.70108 -408.70108 -1.1442408e-06 -4.5876264e-07 -2.8183849e-08 -2.945776e-06 -408.70108 0 140077 -408.70108 -408.70108 3.524249e-10 -6.3790072e-09 2.084259e-09 5.3520229e-09 -408.70108 0 Loop time of 0.683268 on 1 procs for 559 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 = -408.700060348 -408.701078333 -408.701078333 Force two-norm initial, final = 0.566506 8.03716e-12 Force max component initial, final = 0.384142 5.45733e-12 Final line search alpha, max atom move = 1 5.45733e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57137 | 0.57137 | 0.57137 | 0.0 | 83.62 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 4.13 Comm | 0.030626 | 0.030626 | 0.030626 | 0.0 | 4.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.08 Other | | 0.05237 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140077 -408.65742 -408.65742 160.34916 -307.19046 299.01715 489.22079 -408.65742 0 140100 -408.65849 -408.65849 -4.053425 -1.5089133 -4.7647684 -5.8865933 -408.65849 0 140200 -408.6586 -408.6586 1.467827 -0.45944592 -0.74135801 5.604285 -408.6586 0 140300 -408.65861 -408.65861 -0.29538834 -0.035742218 -0.028434728 -0.82198808 -408.65861 0 140400 -408.65861 -408.65861 0.094063633 -0.025013967 0.11925112 0.18795374 -408.65861 0 140500 -408.65861 -408.65861 0.01821217 0.022504603 0.011655425 0.020476481 -408.65861 0 140600 -408.65861 -408.65861 3.8707451e-07 -3.5521654e-06 -1.0280457e-06 5.7414347e-06 -408.65861 0 140700 -408.65861 -408.65861 4.5465383e-09 -6.3257919e-10 3.7446266e-09 1.0527567e-08 -408.65861 0 140800 -408.65861 -408.65861 -3.5590312e-09 -1.1582884e-08 4.8739555e-09 -3.9681652e-09 -408.65861 0 140832 -408.65861 -408.65861 5.2395049e-09 1.4944207e-08 3.0539128e-09 -2.2796051e-09 -408.65861 0 Loop time of 0.917796 on 1 procs for 755 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 = -408.657415771 -408.6586059 -408.6586059 Force two-norm initial, final = 0.572057 1.32581e-11 Force max component initial, final = 0.418402 1.27861e-11 Final line search alpha, max atom move = 1 1.27861e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79861 | 0.79861 | 0.79861 | 0.0 | 87.01 Neigh | 0.020513 | 0.020513 | 0.020513 | 0.0 | 2.24 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 2.66 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.07335 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 140832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140832 -408.61606 -408.61606 159.16485 -265.6174 257.819 485.29295 -408.61606 0 140900 -408.61717 -408.61717 -2.7258308 -3.8667023 -0.88324753 -3.4275425 -408.61717 0 141000 -408.61717 -408.61717 0.056784538 0.036568032 0.042448648 0.091336935 -408.61717 0 141100 -408.61717 -408.61717 -0.061779246 -0.0096693494 -0.085990508 -0.089677881 -408.61717 0 141200 -408.61717 -408.61717 -1.3674485e-06 -0.0011578361 0.0012134433 -5.9709562e-05 -408.61717 0 141300 -408.61717 -408.61717 -5.7614762e-09 -1.6761936e-08 2.0956747e-08 -2.147924e-08 -408.61717 0 141400 -408.61717 -408.61717 4.9248384e-09 2.6317766e-09 4.2059177e-09 7.936821e-09 -408.61717 0 141440 -408.61717 -408.61717 -7.5209657e-09 -3.0992463e-09 -7.9757579e-09 -1.1487893e-08 -408.61717 0 Loop time of 0.796418 on 1 procs for 608 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 = -408.616059386 -408.617174809 -408.617174809 Force two-norm initial, final = 0.537828 1.23404e-11 Force max component initial, final = 0.415094 9.82512e-12 Final line search alpha, max atom move = 1 9.82512e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65076 | 0.65076 | 0.65076 | 0.0 | 81.71 Neigh | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.91 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 2.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.08 Other | | 0.1016 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141440 -408.58006 -408.58006 141.36261 -208.39521 208.98473 423.49829 -408.58006 0 141500 -408.58088 -408.58088 1.0145852 1.0079123 3.1163921 -1.0805487 -408.58088 0 141600 -408.5809 -408.5809 2.8645819 1.8866705 7.0470537 -0.33997839 -408.5809 0 141700 -408.5809 -408.5809 0.041578836 -0.061993138 0.14288819 0.043841459 -408.5809 0 141800 -408.5809 -408.5809 -0.00047686462 -0.0014269306 -0.003927384 0.0039237208 -408.5809 0 141900 -408.5809 -408.5809 0.0086165381 0.010410364 0.0078513937 0.0075878567 -408.5809 0 141994 -408.5809 -408.5809 8.6119321e-05 0.00011993291 9.6055625e-05 4.2369428e-05 -408.5809 0 Loop time of 0.832259 on 1 procs for 554 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 = -408.580062139 -408.580899757 -408.580899757 Force two-norm initial, final = 0.455601 1.367e-07 Force max component initial, final = 0.362283 1.02627e-07 Final line search alpha, max atom move = 1 1.02627e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71665 | 0.71665 | 0.71665 | 0.0 | 86.11 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 2.20 Comm | 0.017628 | 0.017628 | 0.017628 | 0.0 | 2.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.079 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141994 -408.55274 -408.55274 108.0769 -153.70085 152.81917 325.11236 -408.55274 0 142000 -408.55307 -408.55307 -41.073871 -64.474086 -58.644683 -0.10284291 -408.55307 0 142100 -408.55323 -408.55323 -0.81811674 -1.7929466 -1.9123666 1.250963 -408.55323 0 142200 -408.55323 -408.55323 0.59739099 0.78064169 0.025559868 0.9859714 -408.55323 0 142300 -408.55323 -408.55323 -0.058532506 0.00074903818 -0.16134094 -0.015005619 -408.55323 0 142400 -408.55323 -408.55323 -0.021681583 0.17427898 -0.16665559 -0.07266814 -408.55323 0 142413 -408.55323 -408.55323 0.014798185 0.018642178 0.015925265 0.0098271108 -408.55323 0 Loop time of 0.511956 on 1 procs for 419 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 = -408.552737766 -408.553228782 -408.553228782 Force two-norm initial, final = 0.345104 3.82546e-05 Force max component initial, final = 0.27815 1.59527e-05 Final line search alpha, max atom move = 1 1.59527e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43198 | 0.43198 | 0.43198 | 0.0 | 84.38 Neigh | 0.026585 | 0.026585 | 0.026585 | 0.0 | 5.19 Comm | 0.014067 | 0.014067 | 0.014067 | 0.0 | 2.75 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.07 Other | | 0.03885 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 142413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142413 -408.53603 -408.53603 65.773463 -94.28251 90.503274 201.09963 -408.53603 0 142500 -408.53622 -408.53622 -0.20384135 -0.39130819 -2.1788654 1.9586495 -408.53622 0 142600 -408.53622 -408.53622 0.17479185 0.2337655 0.23087838 0.059731673 -408.53622 0 142700 -408.53622 -408.53622 0.19682214 0.10779862 0.22290854 0.25975925 -408.53622 0 142800 -408.53622 -408.53622 -0.016522443 -0.020683322 -0.014039398 -0.014844609 -408.53622 0 142900 -408.53622 -408.53622 6.1947742e-05 0.00016105931 0.00053616303 -0.00051137912 -408.53622 0 143000 -408.53622 -408.53622 6.3959578e-06 6.8215374e-06 5.2791526e-06 7.0871833e-06 -408.53622 0 143041 -408.53622 -408.53622 -4.1082495e-06 -2.0895774e-06 -5.929623e-06 -4.3055482e-06 -408.53622 0 Loop time of 1.04503 on 1 procs for 628 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 = -408.536033169 -408.536223896 -408.536223896 Force two-norm initial, final = 0.212057 6.60259e-09 Force max component initial, final = 0.172066 5.07364e-09 Final line search alpha, max atom move = 1 5.07364e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89943 | 0.89943 | 0.89943 | 0.0 | 86.07 Neigh | 0.013387 | 0.013387 | 0.013387 | 0.0 | 1.28 Comm | 0.031797 | 0.031797 | 0.031797 | 0.0 | 3.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.09966 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 143041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143041 -408.5301 -408.5301 24.266225 -30.905194 32.608378 71.095492 -408.5301 0 143100 -408.53012 -408.53012 -1.4661637 -3.0558969 -0.42025328 -0.922341 -408.53012 0 143200 -408.53012 -408.53012 0.039461732 0.088876865 0.00534895 0.024159381 -408.53012 0 143300 -408.53012 -408.53012 0.016686687 0.06806005 -0.017451475 -0.00054851389 -408.53012 0 143323 -408.53012 -408.53012 -0.01491092 -0.017162296 -0.015219734 -0.012350731 -408.53012 0 Loop time of 0.32467 on 1 procs for 282 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 = -408.530101042 -408.530124823 -408.530124823 Force two-norm initial, final = 0.0743714 2.2811e-05 Force max component initial, final = 0.0608345 1.4686e-05 Final line search alpha, max atom move = 1 1.4686e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28115 | 0.28115 | 0.28115 | 0.0 | 86.59 Neigh | 0.0087633 | 0.0087633 | 0.0087633 | 0.0 | 2.70 Comm | 0.0086918 | 0.0086918 | 0.0086918 | 0.0 | 2.68 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.08 Other | | 0.02575 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143323 -408.53664 -408.53664 -26.95343 25.274578 -28.3179 -77.81697 -408.53664 0 143400 -408.53667 -408.53667 -0.27577852 -0.167497 -0.30768383 -0.35215474 -408.53667 0 143484 -408.53667 -408.53667 0.073278392 0.12063544 0.13550407 -0.036304329 -408.53667 0 Loop time of 0.20147 on 1 procs for 161 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 = -408.536643344 -408.536665987 -408.536665987 Force two-norm initial, final = 0.0760795 0.000176069 Force max component initial, final = 0.0665872 0.000115948 Final line search alpha, max atom move = 1 0.000115948 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17335 | 0.17335 | 0.17335 | 0.0 | 86.04 Neigh | 0.0063243 | 0.0063243 | 0.0063243 | 0.0 | 3.14 Comm | 0.0054312 | 0.0054312 | 0.0054312 | 0.0 | 2.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.08 Other | | 0.01618 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 143484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143484 -408.55344 -408.55344 -64.204173 90.0358 -86.679718 -195.9686 -408.55344 0 143500 -408.55359 -408.55359 1.0935831 36.87794 13.269279 -46.86647 -408.55359 0 143600 -408.55362 -408.55362 -2.6624776 -0.31260308 -1.5527913 -6.1220383 -408.55362 0 143700 -408.55362 -408.55362 -0.4467869 -1.6958288 1.0512446 -0.69577651 -408.55362 0 143800 -408.55362 -408.55362 -0.094900732 -0.64590171 0.27125498 0.089944542 -408.55362 0 143900 -408.55362 -408.55362 0.00026368225 0.00050400225 0.0061666375 -0.005879593 -408.55362 0 144000 -408.55362 -408.55362 0.00012676402 0.00020125141 -0.00016824515 0.00034728581 -408.55362 0 144100 -408.55362 -408.55362 -8.5949703e-06 -5.0837781e-07 -2.8282849e-06 -2.2448248e-05 -408.55362 0 144200 -408.55362 -408.55362 3.8460856e-09 2.7944831e-07 1.160095e-07 -3.8391956e-07 -408.55362 0 144300 -408.55362 -408.55362 -7.5860061e-08 -3.5057466e-08 -7.4492595e-08 -1.1803012e-07 -408.55362 0 144344 -408.55362 -408.55362 3.7699941e-08 1.2669858e-07 -1.2596218e-08 -1.0025425e-09 -408.55362 0 Loop time of 1.14586 on 1 procs for 860 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 = -408.553440689 -408.553620738 -408.553620738 Force two-norm initial, final = 0.205281 1.09364e-10 Force max component initial, final = 0.167685 1.08399e-10 Final line search alpha, max atom move = 1 1.08399e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 88.65 Neigh | 0.019824 | 0.019824 | 0.019824 | 0.0 | 1.73 Comm | 0.027235 | 0.027235 | 0.027235 | 0.0 | 2.38 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.08192 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 144344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144344 -408.58045 -408.58045 -102.65691 147.58899 -143.38979 -312.16993 -408.58045 0 144400 -408.5809 -408.5809 -5.6902025 3.5602491 -10.351452 -10.279405 -408.5809 0 144500 -408.58092 -408.58092 2.255458 -1.5519162 5.6197172 2.698573 -408.58092 0 144600 -408.58092 -408.58092 -0.20372651 -0.81543363 0.028356677 0.17589743 -408.58092 0 144700 -408.58092 -408.58092 -0.032234251 0.43631128 -0.35435638 -0.17865766 -408.58092 0 144800 -408.58092 -408.58092 -0.00021848914 0.0018459724 -6.7969835e-05 -0.00243347 -408.58092 0 144896 -408.58092 -408.58092 -0.00017314331 0.00061322559 -0.0004460501 -0.00068660542 -408.58092 0 Loop time of 1.08516 on 1 procs for 552 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 = -408.580450535 -408.58091616 -408.58091616 Force two-norm initial, final = 0.330124 8.82323e-07 Force max component initial, final = 0.2671 5.87514e-07 Final line search alpha, max atom move = 1 5.87514e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93886 | 0.93886 | 0.93886 | 0.0 | 86.52 Neigh | 0.031609 | 0.031609 | 0.031609 | 0.0 | 2.91 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 1.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.09408 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144896 -408.61615 -408.61615 -134.5262 198.16101 -196.09772 -405.64189 -408.61615 0 144900 -408.61636 -408.61636 -404.49564 -482.15943 -146.40519 -584.9223 -408.61636 0 145000 -408.61695 -408.61695 -3.8694206 -10.26416 -3.1885637 1.8444618 -408.61695 0 145100 -408.61695 -408.61695 1.3591427 0.94630633 0.38203392 2.7490879 -408.61695 0 145200 -408.61695 -408.61695 1.0704966 0.56419925 0.17169728 2.4755931 -408.61695 0 145300 -408.61695 -408.61695 -0.22814047 -0.2201882 -0.19301272 -0.2712205 -408.61695 0 145400 -408.61695 -408.61695 -0.0093466065 -0.0077075926 -0.0007846308 -0.019547596 -408.61695 0 145414 -408.61695 -408.61695 -9.3160957e-05 0.0004549469 -7.6935574e-05 -0.0006574942 -408.61695 0 Loop time of 0.694874 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 = -408.616149027 -408.616949605 -408.616949605 Force two-norm initial, final = 0.434351 2.30682e-06 Force max component initial, final = 0.347047 5.62567e-07 Final line search alpha, max atom move = 1 5.62567e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58604 | 0.58604 | 0.58604 | 0.0 | 84.34 Neigh | 0.030451 | 0.030451 | 0.030451 | 0.0 | 4.38 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 2.85 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.05786 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 145414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145414 -408.65726 -408.65726 -151.59479 251.41812 -241.76438 -464.43811 -408.65726 0 145500 -408.65832 -408.65832 -6.2167577 1.9875796 -8.0608972 -12.576956 -408.65832 0 145600 -408.65833 -408.65833 -0.36793645 -0.88988529 -0.22993186 0.016007805 -408.65833 0 145700 -408.65833 -408.65833 -0.18213742 -0.10399571 -0.0081965901 -0.43421998 -408.65833 0 145800 -408.65833 -408.65833 -0.49496513 -0.58692283 -1.1328817 0.23490915 -408.65833 0 145900 -408.65833 -408.65833 -0.0021471945 -0.0022005806 -0.02564449 0.021403487 -408.65833 0 145935 -408.65833 -408.65833 0.037359726 0.051192472 -0.0040966084 0.064983316 -408.65833 0 Loop time of 0.706468 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.657257741 -408.658330621 -408.658330621 Force two-norm initial, final = 0.51177 7.12415e-05 Force max component initial, final = 0.397306 5.55961e-05 Final line search alpha, max atom move = 1 5.55961e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58748 | 0.58748 | 0.58748 | 0.0 | 83.16 Neigh | 0.039531 | 0.039531 | 0.039531 | 0.0 | 5.60 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 2.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.08 Other | | 0.05812 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 145935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145935 -408.70078 -408.70078 -159.33841 286.30764 -282.46894 -481.85392 -408.70078 0 146000 -408.70194 -408.70194 4.4580452 5.0649169 2.5871872 5.7220314 -408.70194 0 146100 -408.70196 -408.70196 -0.34095325 -0.29137216 -0.60240883 -0.12907878 -408.70196 0 146200 -408.70196 -408.70196 -0.24746275 -0.25466378 -0.2324743 -0.25525018 -408.70196 0 146300 -408.70196 -408.70196 -0.025349396 -0.085079885 -0.29799044 0.30702213 -408.70196 0 146400 -408.70196 -408.70196 -0.00051885605 -0.00080468774 -0.00038751949 -0.00036436094 -408.70196 0 146462 -408.70196 -408.70196 -0.00012665288 -8.6600579e-05 -0.00014667083 -0.00014668724 -408.70196 0 Loop time of 0.716789 on 1 procs for 527 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.700784768 -408.701961956 -408.701961956 Force two-norm initial, final = 0.551784 1.92512e-07 Force max component initial, final = 0.412153 1.25483e-07 Final line search alpha, max atom move = 1 1.25483e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60511 | 0.60511 | 0.60511 | 0.0 | 84.42 Neigh | 0.031827 | 0.031827 | 0.031827 | 0.0 | 4.44 Comm | 0.020161 | 0.020161 | 0.020161 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.08 Other | | 0.05903 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 146462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146462 -408.74056 -408.74056 -142.20757 317.88597 -308.29849 -436.21021 -408.74056 0 146500 -408.74152 -408.74152 8.0589741 4.5277209 -7.9382683 27.58747 -408.74152 0 146600 -408.74157 -408.74157 0.11616357 -1.0620475 0.67757009 0.73296817 -408.74157 0 146700 -408.74157 -408.74157 0.0040444195 0.0086554689 -0.019759804 0.023237594 -408.74157 0 146800 -408.74157 -408.74157 0.0034061991 0.0039277919 0.0037380454 0.0025527601 -408.74157 0 146900 -408.74157 -408.74157 -1.8060442e-07 -1.4581252e-07 -1.8752297e-07 -2.0847775e-07 -408.74157 0 146980 -408.74157 -408.74157 -7.2301488e-09 -1.1137531e-08 -4.5460568e-09 -6.0068587e-09 -408.74157 0 Loop time of 0.669796 on 1 procs for 518 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 = -408.740561342 -408.741567292 -408.741567292 Force two-norm initial, final = 0.544253 1.18989e-11 Force max component initial, final = 0.373064 9.52118e-12 Final line search alpha, max atom move = 1 9.52118e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56342 | 0.56342 | 0.56342 | 0.0 | 84.12 Neigh | 0.031772 | 0.031772 | 0.031772 | 0.0 | 4.74 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.05442 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146980 -408.77014 -408.77014 -102.65319 332.88516 -317.98642 -322.85831 -408.77014 0 147000 -408.77067 -408.77067 36.452593 63.798182 -22.36518 67.924778 -408.77067 0 147100 -408.77075 -408.77075 -5.9606097 -1.0877586 -9.9531032 -6.8409674 -408.77075 0 147200 -408.77075 -408.77075 0.50526962 0.31993 0.63322898 0.56264988 -408.77075 0 147300 -408.77075 -408.77075 0.24576973 0.099068752 0.30204108 0.33619935 -408.77075 0 147400 -408.77075 -408.77075 0.021441228 0.024388326 0.018001158 0.021934201 -408.77075 0 147483 -408.77075 -408.77075 -0.0012536545 -0.0071316669 0.0095771286 -0.0062064252 -408.77075 0 Loop time of 0.634262 on 1 procs for 503 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 = -408.770144767 -408.770745978 -408.770745978 Force two-norm initial, final = 0.488719 1.16251e-05 Force max component initial, final = 0.284665 8.19117e-06 Final line search alpha, max atom move = 1 8.19117e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53899 | 0.53899 | 0.53899 | 0.0 | 84.98 Neigh | 0.025745 | 0.025745 | 0.025745 | 0.0 | 4.06 Comm | 0.017498 | 0.017498 | 0.017498 | 0.0 | 2.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.08 Other | | 0.0514 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 147483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147483 -408.78408 -408.78408 -48.555745 314.59982 -313.02954 -147.23752 -408.78408 0 147484 -408.78408 -408.78408 -48.555745 314.59982 -313.02954 -147.23752 -408.78408 0 Loop time of 0.027452 on 1 procs for 1 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.78407647 -408.78407647 -408.78407647 Force two-norm initial, final = 0.401754 0.401754 Force max component initial, final = 0.269007 0.269007 Final line search alpha, max atom move = 7.09033e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024766 | 0.024766 | 0.024766 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002021 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 147484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147484 -408.77457 -408.77457 -11.84241 600.4761 -590.62339 -45.379948 -408.77457 0 147500 -408.77484 -408.77484 2.0798419 6.5137287 -2.4764063 2.2022034 -408.77484 0 147600 -408.77485 -408.77485 -0.5760708 -0.65942234 -0.088687146 -0.98010291 -408.77485 0 147700 -408.77485 -408.77485 -0.16407952 -0.078137008 -0.44778324 0.033681695 -408.77485 0 147800 -408.77485 -408.77485 -0.11236491 -0.14063647 -0.049478646 -0.14697963 -408.77485 0 147900 -408.77485 -408.77485 -0.0016610739 -0.011586503 -0.0052995659 0.011902847 -408.77485 0 148000 -408.77485 -408.77485 -1.1250363e-05 1.1915473e-05 -3.9786756e-05 -5.8798081e-06 -408.77485 0 148100 -408.77485 -408.77485 -2.3337464e-08 6.7825435e-08 -2.5590976e-07 1.1807194e-07 -408.77485 0 148142 -408.77485 -408.77485 -1.6791172e-08 -1.1398008e-08 4.5417067e-08 -8.4392575e-08 -408.77485 0 Loop time of 0.867299 on 1 procs for 658 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 = -408.774568365 -408.774846947 -408.774846947 Force two-norm initial, final = 0.721344 8.30064e-11 Force max component initial, final = 0.513453 7.21634e-11 Final line search alpha, max atom move = 1 7.21634e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76725 | 0.76725 | 0.76725 | 0.0 | 88.46 Neigh | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.22 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.65 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.07421 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 148142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148142 -408.73962 -408.73962 129.53991 234.97551 -236.74279 390.387 -408.73962 0 148200 -408.74035 -408.74035 -0.82477926 -16.521824 26.518062 -12.470576 -408.74035 0 148300 -408.74037 -408.74037 -0.22092262 -0.43439957 0.45249957 -0.68086787 -408.74037 0 148400 -408.74037 -408.74037 -0.48200134 -0.95181478 -0.39191521 -0.10227403 -408.74037 0 148500 -408.74037 -408.74037 -0.013944077 0.034117224 -0.10850076 0.032551307 -408.74037 0 148594 -408.74037 -408.74037 0.00025314376 0.0043272173 0.0033643297 -0.0069321157 -408.74037 0 Loop time of 0.773161 on 1 procs for 452 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.739615254 -408.740365397 -408.740365397 Force two-norm initial, final = 0.451389 1.16927e-05 Force max component initial, final = 0.333808 5.92686e-06 Final line search alpha, max atom move = 1 5.92686e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6737 | 0.6737 | 0.6737 | 0.0 | 87.14 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 3.49 Comm | 0.018195 | 0.018195 | 0.018195 | 0.0 | 2.35 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.05369 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 148594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148594 -408.67971 -408.67971 221.54192 163.38469 -178.48601 679.72707 -408.67971 0 148600 -408.68119 -408.68119 -27.04894 -93.461384 -8.0713741 20.385938 -408.68119 0 148700 -408.68185 -408.68185 -3.5072048 -9.3926586 -10.373623 9.2446672 -408.68185 0 148800 -408.68186 -408.68186 -0.041905031 -0.21557665 -0.018658817 0.10852037 -408.68186 0 148900 -408.68186 -408.68186 0.0033130079 0.0040661275 -0.0055817804 0.011454677 -408.68186 0 149000 -408.68186 -408.68186 -0.00036362713 -0.00033739048 -0.00039301638 -0.00036047453 -408.68186 0 149100 -408.68186 -408.68186 -2.2677055e-07 -2.8182581e-07 -2.4661524e-07 -1.518706e-07 -408.68186 0 149176 -408.68186 -408.68186 -7.7582767e-09 -3.877111e-09 1.4320543e-09 -2.0829773e-08 -408.68186 0 Loop time of 0.770181 on 1 procs for 582 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 = -408.679714803 -408.681862166 -408.681862166 Force two-norm initial, final = 0.643502 2.41695e-11 Force max component initial, final = 0.581269 1.78097e-11 Final line search alpha, max atom move = 1 1.78097e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64596 | 0.64596 | 0.64596 | 0.0 | 83.87 Neigh | 0.0375 | 0.0375 | 0.0375 | 0.0 | 4.87 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 2.92 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.06349 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149176 -408.59924 -408.59924 304.21257 87.880615 -113.99137 938.74847 -408.59924 0 149200 -408.60279 -408.60279 -157.75476 -57.045585 -275.43266 -140.78603 -408.60279 0 149300 -408.60318 -408.60318 -7.8435572 -10.780694 -9.9723841 -2.7775933 -408.60318 0 149400 -408.60319 -408.60319 -2.3054889 -3.0056692 -1.2439958 -2.6668016 -408.60319 0 149500 -408.60319 -408.60319 -1.1484949 -0.85778484 -0.81645476 -1.771245 -408.60319 0 149600 -408.60319 -408.60319 0.18828939 0.5633347 0.071695406 -0.070161949 -408.60319 0 149700 -408.60319 -408.60319 0.057662851 0.10121393 -0.026860356 0.098634975 -408.60319 0 149800 -408.60319 -408.60319 0.0015690378 0.003295931 -0.01289843 0.014309612 -408.60319 0 149900 -408.60319 -408.60319 0.00093135377 0.00013470779 5.119207e-05 0.0026081615 -408.60319 0 150000 -408.60319 -408.60319 -3.2100802e-09 -6.3689591e-07 7.2920371e-07 -1.0193805e-07 -408.60319 0 150100 -408.60319 -408.60319 5.1367022e-08 6.0284803e-08 5.8441871e-08 3.5374393e-08 -408.60319 0 150105 -408.60319 -408.60319 -1.0530561e-08 -7.2171206e-09 -8.2637325e-09 -1.6110829e-08 -408.60319 0 Loop time of 1.36638 on 1 procs for 929 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 = -408.599236027 -408.603189101 -408.603189101 Force two-norm initial, final = 0.850032 1.98962e-11 Force max component initial, final = 0.802904 1.37767e-11 Final line search alpha, max atom move = 1 1.37767e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 85.29 Neigh | 0.041887 | 0.041887 | 0.041887 | 0.0 | 3.07 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 2.67 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.08 Other | | 0.1212 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150105 -408.50565 -408.50565 362.73926 14.834053 -58.860383 1132.2441 -408.50565 0 150200 -408.51119 -408.51119 11.449286 6.5035646 14.99636 12.847934 -408.51119 0 150300 -408.51123 -408.51123 -0.33620898 1.4210463 -3.0736638 0.64399056 -408.51123 0 150400 -408.51123 -408.51123 -0.4746215 -0.97408971 -0.22457188 -0.22520292 -408.51123 0 150500 -408.51123 -408.51123 -0.017483813 0.63705121 -0.29289844 -0.39660421 -408.51123 0 150600 -408.51123 -408.51123 0.02177127 -0.019648324 0.070752733 0.0142094 -408.51123 0 150700 -408.51123 -408.51123 0.0082380174 0.024254029 -0.012950062 0.013410085 -408.51123 0 150800 -408.51123 -408.51123 0.0089595229 0.031292518 -0.016391993 0.011978044 -408.51123 0 150900 -408.51123 -408.51123 1.2816881e-05 2.4950037e-05 -8.677796e-07 1.4368384e-05 -408.51123 0 151000 -408.51123 -408.51123 -1.5560996e-06 -1.2031582e-06 -1.8701557e-06 -1.5949848e-06 -408.51123 0 151011 -408.51123 -408.51123 2.0600948e-08 -1.7285459e-07 1.6639738e-07 6.8260057e-08 -408.51123 0 Loop time of 1.47797 on 1 procs for 906 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 = -408.505653302 -408.511228602 -408.511228602 Force two-norm initial, final = 1.01504 2.17821e-10 Force max component initial, final = 0.968627 1.47944e-10 Final line search alpha, max atom move = 1 1.47944e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 86.18 Neigh | 0.045019 | 0.045019 | 0.045019 | 0.0 | 3.05 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 3.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.07 Other | | 0.1055 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 151011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151011 -408.40568 -408.40568 400.12715 -43.666357 -11.530223 1255.578 -408.40568 0 151100 -408.4122 -408.4122 -28.162899 -58.68235 50.86016 -76.666506 -408.4122 0 151200 -408.41228 -408.41228 -0.79811514 -0.37220718 -2.8748456 0.85270739 -408.41228 0 151300 -408.41228 -408.41228 1.2256623 2.5042757 1.053101 0.11961023 -408.41228 0 151400 -408.41228 -408.41228 1.3098656 1.7750665 1.3257798 0.82875065 -408.41228 0 151500 -408.41228 -408.41228 0.023279234 0.090373581 -0.040236137 0.019700256 -408.41228 0 151600 -408.41228 -408.41228 0.099538751 0.10338657 0.23411521 -0.038885527 -408.41228 0 151700 -408.41228 -408.41228 0.058917464 0.013558568 0.16960118 -0.0064073571 -408.41228 0 151800 -408.41228 -408.41228 -6.9416795e-05 -1.0244304e-05 -0.00013434616 -6.3659925e-05 -408.41228 0 151900 -408.41228 -408.41228 8.8531861e-08 1.4634612e-07 -2.2676665e-07 3.4601612e-07 -408.41228 0 151948 -408.41228 -408.41228 5.5541863e-09 -8.823096e-09 -3.8612311e-09 2.9346886e-08 -408.41228 0 Loop time of 1.29719 on 1 procs for 937 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 = -408.405676524 -408.412283218 -408.412283218 Force two-norm initial, final = 1.12326 2.9175e-11 Force max component initial, final = 1.07445 2.51079e-11 Final line search alpha, max atom move = 1 2.51079e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 84.95 Neigh | 0.052796 | 0.052796 | 0.052796 | 0.0 | 4.07 Comm | 0.036534 | 0.036534 | 0.036534 | 0.0 | 2.82 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.08 Other | | 0.1047 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 151948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151948 -408.30659 -408.30659 407.41956 -83.235528 23.111761 1282.3824 -408.30659 0 152000 -408.31317 -408.31317 -8.3537471 16.522737 -12.793071 -28.790907 -408.31317 0 152100 -408.31338 -408.31338 3.0475922 1.2180865 7.9838111 -0.059121113 -408.31338 0 152200 -408.31339 -408.31339 0.068842722 -0.51607129 0.59760015 0.12499931 -408.31339 0 152300 -408.31339 -408.31339 -0.0065423255 -0.01851346 -0.010710011 0.009596494 -408.31339 0 152400 -408.31339 -408.31339 -0.00040768226 -0.00063739144 0.00030433646 -0.0008899918 -408.31339 0 152500 -408.31339 -408.31339 -5.9624121e-07 -7.7736466e-07 -5.2002732e-07 -4.9133166e-07 -408.31339 0 152592 -408.31339 -408.31339 1.1173278e-08 3.9314381e-08 -4.0521863e-08 3.4727315e-08 -408.31339 0 Loop time of 0.854291 on 1 procs for 644 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 = -408.306590358 -408.313385647 -408.313385647 Force two-norm initial, final = 1.14853 5.76464e-11 Force max component initial, final = 1.09775 3.46992e-11 Final line search alpha, max atom move = 1 3.46992e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71696 | 0.71696 | 0.71696 | 0.0 | 83.92 Neigh | 0.039364 | 0.039364 | 0.039364 | 0.0 | 4.61 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 2.87 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.08 Other | | 0.07259 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152592 -408.21312 -408.21312 393.47906 -113.0028 48.240877 1245.1991 -408.21312 0 152600 -408.21776 -408.21776 -464.00981 -931.4786 -472.60101 12.050178 -408.21776 0 152605 -408.2183 -408.2183 43.687528 70.609284 50.375151 10.078149 -408.2183 0 Loop time of 0.0484371 on 1 procs for 13 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.213124311 -408.218301247 -408.218301247 Force two-norm initial, final = 1.11717 0.0917729 Force max component initial, final = 1.0663 0.0604985 Final line search alpha, max atom move = 1.41772e-06 8.57697e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036944 | 0.036944 | 0.036944 | 0.0 | 76.27 Neigh | 0.0061619 | 0.0061619 | 0.0061619 | 0.0 | 12.72 Comm | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 3.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.00369 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 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 : 152605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152605 -408.12383 -408.12383 418.93599 -57.118198 109.98985 1203.9363 -408.12383 0 152700 -408.13347 -408.13347 -8.4313346 7.371127 1.7475714 -34.412702 -408.13347 0 152800 -408.13352 -408.13352 0.91068298 -1.1792125 2.5116745 1.3995869 -408.13352 0 152900 -408.13352 -408.13352 1.0621966 1.8222441 1.8594993 -0.4951537 -408.13352 0 153000 -408.13352 -408.13352 -0.24712451 4.0530906 -3.654132 -1.1403321 -408.13352 0 153100 -408.13352 -408.13352 0.016368512 -0.029585751 -0.10132016 0.18001144 -408.13352 0 153200 -408.13352 -408.13352 -0.016519355 -0.016828443 -0.023541618 -0.0091880025 -408.13352 0 153266 -408.13352 -408.13352 -0.00029478795 -9.1050323e-05 -0.00028639493 -0.0005069186 -408.13352 0 Loop time of 1.38881 on 1 procs for 661 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 = -408.123826023 -408.133522202 -408.133522202 Force two-norm initial, final = 1.08624 7.41335e-07 Force max component initial, final = 1.03128 4.34206e-07 Final line search alpha, max atom move = 1 4.34206e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 88.19 Neigh | 0.038557 | 0.038557 | 0.038557 | 0.0 | 2.78 Comm | 0.030883 | 0.030883 | 0.030883 | 0.0 | 2.22 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.09365 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153266 -408.05393 -408.05393 324.40224 -118.44677 59.834053 1031.8194 -408.05393 0 153300 -408.05783 -408.05783 -142.91641 -182.06405 -90.673522 -156.01165 -408.05783 0 153400 -408.05817 -408.05817 2.7275222 2.1018889 0.20445403 5.8762236 -408.05817 0 153500 -408.05819 -408.05819 2.2073655 1.7558783 4.6611971 0.20502098 -408.05819 0 153600 -408.05819 -408.05819 0.68328866 1.2466155 1.0147662 -0.21151576 -408.05819 0 153700 -408.05819 -408.05819 0.014763135 0.035851875 0.12412998 -0.11569245 -408.05819 0 153800 -408.05819 -408.05819 0.00010573811 -0.00049553054 0.0018725364 -0.0010597915 -408.05819 0 153900 -408.05819 -408.05819 -5.9832399e-06 -0.00011049636 0.00019273164 -0.000100185 -408.05819 0 154000 -408.05819 -408.05819 -6.9355941e-08 2.7707557e-06 -2.4873882e-06 -4.9143538e-07 -408.05819 0 154100 -408.05819 -408.05819 4.1221887e-09 4.169961e-09 7.5682307e-09 6.2837434e-10 -408.05819 0 154108 -408.05819 -408.05819 1.213634e-09 9.2683514e-10 3.7016695e-09 -9.8760267e-10 -408.05819 0 Loop time of 1.13806 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.053929616 -408.058194737 -408.058194737 Force two-norm initial, final = 0.92739 4.26133e-12 Force max component initial, final = 0.884198 3.17293e-12 Final line search alpha, max atom move = 1 3.17293e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94489 | 0.94489 | 0.94489 | 0.0 | 83.03 Neigh | 0.06126 | 0.06126 | 0.06126 | 0.0 | 5.38 Comm | 0.034149 | 0.034149 | 0.034149 | 0.0 | 3.00 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.08 Other | | 0.09663 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154108 -407.99129 -407.99129 277.76268 -106.4321 58.476376 881.24375 -407.99129 0 154109 -407.99129 -407.99129 277.76268 -106.4321 58.476376 881.24375 -407.99129 0 Loop time of 0.0296352 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.99129265 -407.99129265 -407.99129265 Force two-norm initial, final = 0.792532 0.792532 Force max component initial, final = 0.755404 0.755404 Final line search alpha, max atom move = 1.26247e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025398 | 0.025398 | 0.025398 | 0.0 | 85.70 Neigh | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 4.61 Comm | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002049 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 154109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154109 -407.93234 -407.93234 521.64721 -211.92938 110.96356 1665.9075 -407.93234 0 154200 -407.94279 -407.94279 -88.515808 -95.042826 -58.575064 -111.92953 -407.94279 0 154300 -407.94284 -407.94284 2.9140139 2.018503 3.5133814 3.2101572 -407.94284 0 154400 -407.94284 -407.94284 -0.11973331 0.40000142 -0.7452162 -0.013985152 -407.94284 0 154500 -407.94284 -407.94284 -0.13795595 -0.21889124 -0.013191182 -0.18178543 -407.94284 0 154582 -407.94284 -407.94284 -0.013847502 -0.016201837 0.0065913159 -0.031931985 -407.94284 0 Loop time of 0.727112 on 1 procs for 473 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 = -407.932338396 -407.942843699 -407.942843699 Force two-norm initial, final = 1.49877 3.15612e-05 Force max component initial, final = 1.42802 2.73684e-05 Final line search alpha, max atom move = 1 2.73684e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56221 | 0.56221 | 0.56221 | 0.0 | 77.32 Neigh | 0.092175 | 0.092175 | 0.092175 | 0.0 | 12.68 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.64 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.07 Other | | 0.05294 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 154582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154582 -407.90292 -407.90292 170.6745 -72.100813 42.403112 541.72119 -407.90292 0 154600 -407.90393 -407.90393 18.003763 -2.3780794 76.415146 -20.025777 -407.90393 0 154700 -407.90409 -407.90409 1.0829695 1.596945 4.8893267 -3.2373632 -407.90409 0 154800 -407.90409 -407.90409 -0.51096828 -0.28048054 -1.1355515 -0.11687277 -407.90409 0 154900 -407.90409 -407.90409 -0.44259266 0.19148056 -0.016885789 -1.5023727 -407.90409 0 155000 -407.90409 -407.90409 0.0049681559 0.00024971946 0.0083247997 0.0063299486 -407.90409 0 155100 -407.90409 -407.90409 0.00080523529 -0.0019467556 0.0018465794 0.0025158821 -407.90409 0 155200 -407.90409 -407.90409 8.7150636e-07 -9.0599776e-06 -2.9994729e-05 4.1669225e-05 -407.90409 0 155300 -407.90409 -407.90409 7.2586724e-08 -4.9532795e-08 2.2527341e-08 2.4476563e-07 -407.90409 0 155400 -407.90409 -407.90409 -3.5812063e-09 -3.2678824e-09 -1.5386157e-09 -5.9371207e-09 -407.90409 0 155406 -407.90409 -407.90409 6.300211e-09 5.5559275e-09 8.6893237e-09 4.6553817e-09 -407.90409 0 Loop time of 1.20884 on 1 procs for 824 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 = -407.902917453 -407.90409378 -407.90409378 Force two-norm initial, final = 0.487759 9.81056e-12 Force max component initial, final = 0.464603 7.45345e-12 Final line search alpha, max atom move = 1 7.45345e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 84.18 Neigh | 0.03795 | 0.03795 | 0.03795 | 0.0 | 3.14 Comm | 0.046706 | 0.046706 | 0.046706 | 0.0 | 3.86 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.08 Other | | 0.1055 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 155406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155406 -407.87757 -407.87757 114.71203 -46.89716 28.262728 362.77053 -407.87757 0 155500 -407.8781 -407.8781 19.9129 14.563761 24.83935 20.335588 -407.8781 0 155600 -407.8781 -407.8781 -0.59772569 -0.67704686 -0.44821025 -0.66791997 -407.8781 0 155700 -407.8781 -407.8781 0.33110749 0.37204242 0.39594261 0.22533743 -407.8781 0 155800 -407.8781 -407.8781 0.027888061 0.027196066 0.032085418 0.0243827 -407.8781 0 155894 -407.8781 -407.8781 0.0046511613 0.0024871157 0.0062685057 0.0051978624 -407.8781 0 Loop time of 0.843954 on 1 procs for 488 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 = -407.877574563 -407.878104713 -407.878104713 Force two-norm initial, final = 0.326362 7.33599e-06 Force max component initial, final = 0.311183 5.37766e-06 Final line search alpha, max atom move = 1 5.37766e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71381 | 0.71381 | 0.71381 | 0.0 | 84.58 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 3.07 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.44 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.07 Other | | 0.08298 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155894 -407.86508 -407.86508 56.396804 -24.296446 13.055312 180.43155 -407.86508 0 155900 -407.86517 -407.86517 -3.4464667 8.691539 -33.422592 14.391653 -407.86517 0 156000 -407.86521 -407.86521 -0.47130194 -0.73030832 -0.47170552 -0.21189199 -407.86521 0 156100 -407.86521 -407.86521 -0.38470722 -1.2207347 -0.04987902 0.11649209 -407.86521 0 156200 -407.86521 -407.86521 -0.34902757 -0.12807815 -0.085865999 -0.83313856 -407.86521 0 156300 -407.86521 -407.86521 -0.090856296 -0.12715866 -0.045528579 -0.099881654 -407.86521 0 156400 -407.86521 -407.86521 -0.011736541 -0.0058835266 -0.018405807 -0.01092029 -407.86521 0 156500 -407.86521 -407.86521 -6.7932584e-05 -0.00055790721 0.00050570998 -0.00015160053 -407.86521 0 156600 -407.86521 -407.86521 3.4780284e-06 3.5127261e-06 3.4825397e-06 3.4388195e-06 -407.86521 0 156669 -407.86521 -407.86521 2.3287789e-09 -7.619152e-08 -1.8197549e-09 8.4997612e-08 -407.86521 0 Loop time of 1.1501 on 1 procs for 775 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 = -407.865078891 -407.865212251 -407.865212251 Force two-norm initial, final = 0.16241 1.01541e-10 Force max component initial, final = 0.154793 7.29187e-11 Final line search alpha, max atom move = 1 7.29187e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 86.95 Neigh | 0.01741 | 0.01741 | 0.01741 | 0.0 | 1.51 Comm | 0.031261 | 0.031261 | 0.031261 | 0.0 | 2.72 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.08 Other | | 0.1002 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 156669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156669 -407.86501 -407.86501 0.94399691 0.33651084 -0.45163131 2.9471112 -407.86501 0 156700 -407.86501 -407.86501 -0.070123001 -0.3571976 -0.076525679 0.22335427 -407.86501 0 156800 -407.86501 -407.86501 0.0034963794 0.004599062 -0.002659941 0.0085500173 -407.86501 0 156900 -407.86501 -407.86501 4.3843639e-06 6.9485794e-06 1.0422472e-05 -4.2179595e-06 -407.86501 0 157000 -407.86501 -407.86501 -4.1119534e-07 -5.0954989e-07 -2.1976887e-07 -5.0426727e-07 -407.86501 0 157100 -407.86501 -407.86501 1.3583854e-07 1.020837e-07 1.4405304e-07 1.6137888e-07 -407.86501 0 157123 -407.86501 -407.86501 -3.2822466e-08 -1.0827934e-08 -3.8716979e-08 -4.8922485e-08 -407.86501 0 Loop time of 0.604219 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.865006681 -407.865006714 -407.865006714 Force two-norm initial, final = 0.00265986 5.44093e-11 Force max component initial, final = 0.00252849 4.19733e-11 Final line search alpha, max atom move = 1 4.19733e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53004 | 0.53004 | 0.53004 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.09 Other | | 0.0565 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157123 -407.8768 -407.8768 -50.12619 24.503445 -13.556028 -161.32599 -407.8768 0 157200 -407.87692 -407.87692 -1.1980314 -2.233101 1.3267853 -2.6877784 -407.87692 0 157300 -407.87692 -407.87692 0.39619043 1.7217618 -0.73002897 0.19683844 -407.87692 0 157400 -407.87692 -407.87692 -0.12646435 -0.3839596 0.16593459 -0.16136803 -407.87692 0 157500 -407.87692 -407.87692 -0.24358508 -0.39190748 -0.12386949 -0.21497826 -407.87692 0 157600 -407.87692 -407.87692 0.00057320854 -0.00046451214 0.00070558697 0.0014785508 -407.87692 0 157700 -407.87692 -407.87692 -1.1120409e-05 -1.6784137e-05 -1.5338421e-05 -1.2386679e-06 -407.87692 0 157737 -407.87692 -407.87692 -1.0167345e-07 -2.3590073e-07 1.6063327e-08 -8.5182938e-08 -407.87692 0 Loop time of 1.11894 on 1 procs for 614 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 = -407.876798746 -407.876916917 -407.876916917 Force two-norm initial, final = 0.146233 7.40364e-10 Force max component initial, final = 0.138411 2.12597e-10 Final line search alpha, max atom move = 1 2.12597e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9733 | 0.9733 | 0.9733 | 0.0 | 86.98 Neigh | 0.014091 | 0.014091 | 0.014091 | 0.0 | 1.26 Comm | 0.033914 | 0.033914 | 0.033914 | 0.0 | 3.03 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.09689 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 157737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157737 -407.90219 -407.90219 -110.65811 46.675888 -26.437199 -352.21303 -407.90219 0 157800 -407.90268 -407.90268 -2.4390382 6.5612699 -6.4671208 -7.4112635 -407.90268 0 157900 -407.9027 -407.9027 -0.69120477 -0.35234281 -0.55864553 -1.162626 -407.9027 0 158000 -407.9027 -407.9027 0.12384343 0.022887585 -0.062584026 0.41122672 -407.9027 0 158100 -407.9027 -407.9027 0.00035304897 -0.0030015371 -0.0051815424 0.0092422264 -407.9027 0 158200 -407.9027 -407.9027 -2.3361259e-05 -5.8360687e-05 3.6154992e-05 -4.7878081e-05 -407.9027 0 158300 -407.9027 -407.9027 -2.4677535e-07 -1.0080608e-07 -4.0867342e-07 -2.3084653e-07 -407.9027 0 158400 -407.9027 -407.9027 5.3962804e-08 5.2094117e-08 5.2051746e-08 5.7742551e-08 -407.9027 0 158444 -407.9027 -407.9027 5.3592767e-09 8.5812596e-09 3.8055787e-10 7.1160126e-09 -407.9027 0 Loop time of 1.04268 on 1 procs for 707 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 = -407.902188324 -407.90269622 -407.90269622 Force two-norm initial, final = 0.316441 1.02138e-11 Force max component initial, final = 0.302166 7.36069e-12 Final line search alpha, max atom move = 1 7.36069e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85914 | 0.85914 | 0.85914 | 0.0 | 82.40 Neigh | 0.075935 | 0.075935 | 0.075935 | 0.0 | 7.28 Comm | 0.023045 | 0.023045 | 0.023045 | 0.0 | 2.21 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.08369 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 158444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158444 -407.93991 -407.93991 -161.25403 63.80115 -38.001082 -509.56217 -407.93991 0 158500 -407.941 -407.941 50.692469 79.476476 29.248292 43.352639 -407.941 0 158600 -407.94102 -407.94102 0.32327196 1.7621253 -0.5852754 -0.20703404 -407.94102 0 158700 -407.94102 -407.94102 -0.34969444 -1.7311397 0.94541493 -0.26335852 -407.94102 0 158800 -407.94102 -407.94102 0.0024859619 0.51522062 -0.40606488 -0.10169785 -407.94102 0 158900 -407.94102 -407.94102 0.001069765 0.010878037 0.0031304394 -0.010799182 -407.94102 0 159000 -407.94102 -407.94102 1.1046149e-05 1.4283391e-05 9.1131892e-06 9.741868e-06 -407.94102 0 159100 -407.94102 -407.94102 -6.4611851e-10 -1.2656692e-09 -8.8006165e-09 8.1279302e-09 -407.94102 0 159132 -407.94102 -407.94102 -7.0427525e-09 -9.3432087e-09 2.0389411e-09 -1.382399e-08 -407.94102 0 Loop time of 1.11541 on 1 procs for 688 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 = -407.939913564 -407.941024956 -407.941024956 Force two-norm initial, final = 0.458125 1.50236e-11 Force max component initial, final = 0.437103 1.18587e-11 Final line search alpha, max atom move = 1 1.18587e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96404 | 0.96404 | 0.96404 | 0.0 | 86.43 Neigh | 0.05006 | 0.05006 | 0.05006 | 0.0 | 4.49 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 2.30 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.07479 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 159132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159132 -407.98971 -407.98971 -208.2706 85.040447 -47.317944 -662.5343 -407.98971 0 159200 -407.99198 -407.99198 -3.6884906 0.59711365 -69.493731 57.831145 -407.99198 0 159300 -407.99202 -407.99202 3.8628108 5.2780959 7.0045572 -0.69422082 -407.99202 0 159400 -407.99202 -407.99202 2.8598579 6.1857895 1.563959 0.82982517 -407.99202 0 159500 -407.99202 -407.99202 -0.98592177 -1.5731428 -0.835071 -0.54955151 -407.99202 0 159600 -407.99202 -407.99202 -0.013197772 -0.089979542 -0.00037209614 0.050758321 -407.99202 0 159700 -407.99202 -407.99202 -0.0048088287 -0.0039459606 -0.0055201101 -0.0049604153 -407.99202 0 159800 -407.99202 -407.99202 -0.00032465498 0.00018920013 -0.00045016863 -0.00071299643 -407.99202 0 159825 -407.99202 -407.99202 0.00062273136 0.00044192392 0.00094019293 0.00048607724 -407.99202 0 Loop time of 0.88179 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.989714417 -407.992021984 -407.992021984 Force two-norm initial, final = 0.596061 9.90494e-07 Force max component initial, final = 0.568222 8.06198e-07 Final line search alpha, max atom move = 1 8.06198e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73444 | 0.73444 | 0.73444 | 0.0 | 83.29 Neigh | 0.046329 | 0.046329 | 0.046329 | 0.0 | 5.25 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 2.97 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.07397 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 159825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159825 -408.05256 -408.05256 -256.93352 93.574065 -56.089422 -808.28521 -408.05256 0 159900 -408.05541 -408.05541 2.0559872 -0.50251824 2.8480219 3.8224578 -408.05541 0 160000 -408.05546 -408.05546 -4.3106079 -5.5562101 -4.1525371 -3.2230766 -408.05546 0 160100 -408.05546 -408.05546 0.19199945 -1.1943135 1.7466041 0.023707793 -408.05546 0 160200 -408.05546 -408.05546 -0.20062405 -0.13864876 -0.39663453 -0.066588871 -408.05546 0 160300 -408.05546 -408.05546 -0.15683314 -0.22468168 -0.089154542 -0.15666318 -408.05546 0 160400 -408.05546 -408.05546 -0.0028816024 -0.001504101 -0.0040829148 -0.0030577915 -408.05546 0 160500 -408.05546 -408.05546 -0.0001180902 -0.00016482039 -6.1452947e-05 -0.00012799727 -408.05546 0 160600 -408.05546 -408.05546 -1.0816908e-09 2.4939897e-08 -2.1481043e-08 -6.7039262e-09 -408.05546 0 160634 -408.05546 -408.05546 -3.3760251e-09 -1.5362945e-09 -2.696882e-10 -8.3220925e-09 -408.05546 0 Loop time of 1.10229 on 1 procs for 809 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 = -408.052558747 -408.055459114 -408.055459114 Force two-norm initial, final = 0.726293 1.07081e-11 Force max component initial, final = 0.693065 7.13633e-12 Final line search alpha, max atom move = 1 7.13633e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93348 | 0.93348 | 0.93348 | 0.0 | 84.69 Neigh | 0.042214 | 0.042214 | 0.042214 | 0.0 | 3.83 Comm | 0.031661 | 0.031661 | 0.031661 | 0.0 | 2.87 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.08 Other | | 0.09386 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160634 -408.1265 -408.1265 -296.94294 102.21115 -57.174944 -935.86502 -408.1265 0 160700 -408.13036 -408.13036 2.305877 -60.146021 146.70274 -79.639087 -408.13036 0 160800 -408.13045 -408.13045 0.75044403 1.2581599 -0.10723295 1.1004051 -408.13045 0 160900 -408.13045 -408.13045 0.78976109 1.8419139 0.12477038 0.40259902 -408.13045 0 161000 -408.13045 -408.13045 0.26103854 -1.413047 2.307729 -0.11156638 -408.13045 0 161100 -408.13045 -408.13045 0.11998349 0.18018009 0.070397149 0.10937322 -408.13045 0 161200 -408.13045 -408.13045 0.1864932 0.094012891 0.20694662 0.25852008 -408.13045 0 161300 -408.13045 -408.13045 0.064072513 0.11948979 -0.069404986 0.14213274 -408.13045 0 161400 -408.13045 -408.13045 0.0010622514 -0.010378295 0.0082687507 0.0052962983 -408.13045 0 161418 -408.13045 -408.13045 0.0026902744 0.0016518313 0.003582876 0.0028361158 -408.13045 0 Loop time of 1.14945 on 1 procs for 784 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 = -408.126496759 -408.130452864 -408.130452864 Force two-norm initial, final = 0.840294 4.18298e-06 Force max component initial, final = 0.802235 3.07046e-06 Final line search alpha, max atom move = 1 3.07046e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95877 | 0.95877 | 0.95877 | 0.0 | 83.41 Neigh | 0.045689 | 0.045689 | 0.045689 | 0.0 | 3.97 Comm | 0.029962 | 0.029962 | 0.029962 | 0.0 | 2.61 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.07 Other | | 0.114 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 161418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161418 -408.21073 -408.21073 -329.85489 104.92201 -54.258212 -1040.2285 -408.21073 0 161447 -408.21594 -408.21594 -98.890693 -32.613332 -248.95718 -15.101566 -408.21594 0 Loop time of 0.06879 on 1 procs for 29 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.210730015 -408.21593835 -408.21593835 Force two-norm initial, final = 0.933293 0.216276 Force max component initial, final = 0.891415 0.213262 Final line search alpha, max atom move = 1.65613e-07 3.5319e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049589 | 0.049589 | 0.049589 | 0.0 | 72.09 Neigh | 0.011689 | 0.011689 | 0.011689 | 0.0 | 16.99 Comm | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.06 Other | | 0.005033 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161447 -408.30229 -408.30229 -447.01474 61.654438 -292.96167 -1109.737 -408.30229 0 161456 -408.30644 -408.30644 -69.269474 -191.66502 44.137223 -60.280626 -408.30644 0 Loop time of 0.036803 on 1 procs for 9 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.302293202 -408.306437839 -408.306437839 Force two-norm initial, final = 1.02335 0.199442 Force max component initial, final = 0.950726 0.164085 Final line search alpha, max atom move = 2.75205e-07 4.5157e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030322 | 0.030322 | 0.030322 | 0.0 | 82.39 Neigh | 0.002378 | 0.002378 | 0.002378 | 0.0 | 6.46 Comm | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.00298 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 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 : 161456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161456 -408.39312 -408.39312 -417.80327 -125.42971 18.092457 -1146.0725 -408.39312 0 161500 -408.40616 -408.40616 -103.74597 22.200887 -232.82128 -100.61751 -408.40616 0 161600 -408.40825 -408.40825 -12.789349 -7.2055148 -2.5381435 -28.624388 -408.40825 0 161700 -408.4083 -408.4083 -6.4321044 -5.4974841 -11.483292 -2.3155368 -408.4083 0 161800 -408.40831 -408.40831 0.32255098 -2.2134605 0.39558194 2.7855315 -408.40831 0 161900 -408.40831 -408.40831 -0.74249973 -0.66534108 -0.49483528 -1.0673228 -408.40831 0 162000 -408.40831 -408.40831 -0.070259519 -0.18047789 -0.016809521 -0.01349115 -408.40831 0 162100 -408.40831 -408.40831 -0.20146551 -0.22612295 -0.10217724 -0.27609633 -408.40831 0 162200 -408.40831 -408.40831 0.28092695 0.51155681 0.25640404 0.074820001 -408.40831 0 162300 -408.40831 -408.40831 0.00086646159 0.0016943213 0.0011327586 -0.00022769511 -408.40831 0 162400 -408.40831 -408.40831 2.3625086e-07 1.200966e-05 -6.7800507e-06 -4.5208564e-06 -408.40831 0 162487 -408.40831 -408.40831 1.7060335e-08 -1.1539423e-08 1.5138058e-07 -8.8660155e-08 -408.40831 0 Loop time of 1.36962 on 1 procs for 1031 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 = -408.393118998 -408.408309993 -408.408309993 Force two-norm initial, final = 1.04153 1.54937e-10 Force max component initial, final = 0.981525 1.2959e-10 Final line search alpha, max atom move = 1 1.2959e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 81.80 Neigh | 0.092313 | 0.092313 | 0.092313 | 0.0 | 6.74 Comm | 0.041155 | 0.041155 | 0.041155 | 0.0 | 3.00 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.08 Other | | 0.1145 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 162487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162487 -408.49996 -408.49996 -355.01862 36.972074 5.5473481 -1107.5753 -408.49996 0 162500 -408.50552 -408.50552 32.626594 73.057306 98.489752 -73.667275 -408.50552 0 162600 -408.50659 -408.50659 7.6225394 7.1949139 6.9916207 8.6810836 -408.50659 0 162700 -408.5066 -408.5066 1.5215046 0.83257676 0.70439757 3.0275396 -408.5066 0 162800 -408.5066 -408.5066 0.22860695 0.22182431 0.12589565 0.33810088 -408.5066 0 162900 -408.5066 -408.5066 0.060321086 0.023474056 0.056123598 0.1013656 -408.5066 0 163000 -408.5066 -408.5066 0.18281758 0.50159215 -0.060187987 0.10704856 -408.5066 0 163100 -408.5066 -408.5066 0.02753152 0.02159421 0.045490982 0.015509366 -408.5066 0 163163 -408.5066 -408.5066 -0.061568632 0.013216676 -0.082190138 -0.11573243 -408.5066 0 Loop time of 0.899895 on 1 procs for 676 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 = -408.499957504 -408.50659661 -408.50659661 Force two-norm initial, final = 0.991142 0.000143901 Force max component initial, final = 0.948127 9.90925e-05 Final line search alpha, max atom move = 1 9.90925e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77166 | 0.77166 | 0.77166 | 0.0 | 85.75 Neigh | 0.03821 | 0.03821 | 0.03821 | 0.0 | 4.25 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 2.61 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.07 Other | | 0.0657 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163163 -408.5934 -408.5934 -331.61444 -15.268591 47.85245 -1027.4272 -408.5934 0 163200 -408.59833 -408.59833 31.831748 9.0430524 73.045378 13.406814 -408.59833 0 163300 -408.59858 -408.59858 -1.4644747 -2.4479888 -1.7585178 -0.18691738 -408.59858 0 163400 -408.5986 -408.5986 2.720276 1.2754129 3.3059047 3.5795105 -408.5986 0 163500 -408.5986 -408.5986 -0.62434562 0.77388263 -0.95874909 -1.6881704 -408.5986 0 163600 -408.5986 -408.5986 0.033939665 -0.087092473 -0.0089476906 0.19785916 -408.5986 0 163700 -408.5986 -408.5986 0.022496957 0.014089154 0.02425551 0.029146206 -408.5986 0 163800 -408.5986 -408.5986 0.00033737309 0.00015011825 0.00045703544 0.00040496557 -408.5986 0 163900 -408.5986 -408.5986 -3.0122713e-05 -2.9356688e-05 -3.1734893e-05 -2.9276559e-05 -408.5986 0 163975 -408.5986 -408.5986 2.799341e-09 3.8190964e-09 -4.5804487e-09 9.1593754e-09 -408.5986 0 Loop time of 1.2756 on 1 procs for 812 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 = -408.593396629 -408.598598723 -408.598598723 Force two-norm initial, final = 0.920124 1.21252e-11 Force max component initial, final = 0.879225 7.8399e-12 Final line search alpha, max atom move = 1 7.8399e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 84.29 Neigh | 0.055541 | 0.055541 | 0.055541 | 0.0 | 4.35 Comm | 0.045684 | 0.045684 | 0.045684 | 0.0 | 3.58 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.0981 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 163975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163975 -408.67377 -408.67377 -283.18159 -80.919674 99.492138 -868.11723 -408.67377 0 164000 -408.67717 -408.67717 -22.3921 -27.894474 37.932803 -77.214628 -408.67717 0 164100 -408.67789 -408.67789 3.1473826 -12.361318 12.588702 9.2147637 -408.67789 0 164200 -408.6779 -408.6779 0.081471732 -3.8185624 4.6209067 -0.55792914 -408.6779 0 164300 -408.6779 -408.6779 0.010305089 0.025679756 0.0097325937 -0.0044970817 -408.6779 0 164400 -408.6779 -408.6779 -0.045479946 -0.068583715 0.0033391087 -0.071195232 -408.6779 0 164407 -408.6779 -408.6779 0.0018457813 -0.0062260654 0.0026339312 0.0091294781 -408.6779 0 Loop time of 0.549879 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 = -408.673765455 -408.677901945 -408.677901945 Force two-norm initial, final = 0.784969 1.55559e-05 Force max component initial, final = 0.742678 7.81189e-06 Final line search alpha, max atom move = 1 7.81189e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44027 | 0.44027 | 0.44027 | 0.0 | 80.07 Neigh | 0.049072 | 0.049072 | 0.049072 | 0.0 | 8.92 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 3.09 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.08 Other | | 0.04296 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 164407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164407 -408.73421 -408.73421 -207.96609 -151.59854 163.39636 -635.6961 -408.73421 0 164500 -408.73686 -408.73686 -2.214824 -1.8367046 1.1377275 -5.9454949 -408.73686 0 164600 -408.73688 -408.73688 -0.27027475 -0.33184393 1.5924698 -2.0714502 -408.73688 0 164700 -408.73688 -408.73688 2.1724385 2.8201758 3.3612434 0.33589631 -408.73688 0 164800 -408.73688 -408.73688 -0.031194904 -0.12699992 -0.021420548 0.054835761 -408.73688 0 164900 -408.73688 -408.73688 -0.00049937071 -0.0025296292 -0.0013909815 0.0024224985 -408.73688 0 165000 -408.73688 -408.73688 -1.0935944e-06 2.0736906e-06 1.2818383e-05 -1.8172856e-05 -408.73688 0 165100 -408.73688 -408.73688 2.7796302e-08 2.5884225e-08 2.81239e-08 2.9380782e-08 -408.73688 0 165200 -408.73688 -408.73688 1.6854365e-09 1.7050539e-08 -1.2301343e-08 3.0711351e-10 -408.73688 0 165224 -408.73688 -408.73688 -3.9236623e-09 -4.5275709e-09 -3.728518e-09 -3.514898e-09 -408.73688 0 Loop time of 1.28768 on 1 procs for 817 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 = -408.734213629 -408.736876777 -408.736876777 Force two-norm initial, final = 0.601295 6.02352e-12 Force max component initial, final = 0.543711 3.87181e-12 Final line search alpha, max atom move = 1 3.87181e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 84.98 Neigh | 0.040779 | 0.040779 | 0.040779 | 0.0 | 3.17 Comm | 0.034283 | 0.034283 | 0.034283 | 0.0 | 2.66 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.08 Other | | 0.1172 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 165224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165224 -408.76987 -408.76987 -119.37344 -216.89702 226.61597 -367.83926 -408.76987 0 165300 -408.77059 -408.77059 -11.268492 -10.733625 -6.808682 -16.263168 -408.77059 0 165400 -408.7706 -408.7706 0.55972486 0.91746932 0.33288329 0.42882196 -408.7706 0 165500 -408.7706 -408.7706 0.027222814 -0.051656334 0.10561265 0.027712129 -408.7706 0 165600 -408.7706 -408.7706 -0.00048373329 0.0079307018 -0.001424959 -0.0079569427 -408.7706 0 165700 -408.7706 -408.7706 -0.001095563 -0.0010843007 -0.00069055364 -0.0015118348 -408.7706 0 165717 -408.7706 -408.7706 0.0021916818 0.0016671196 0.001050367 0.003857559 -408.7706 0 Loop time of 0.913254 on 1 procs for 493 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 = -408.769865742 -408.770597091 -408.770597091 Force two-norm initial, final = 0.425765 3.71838e-06 Force max component initial, final = 0.31456 3.29914e-06 Final line search alpha, max atom move = 1 3.29914e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77851 | 0.77851 | 0.77851 | 0.0 | 85.25 Neigh | 0.032766 | 0.032766 | 0.032766 | 0.0 | 3.59 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 3.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.07 Other | | 0.06746 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 165717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165717 -408.78077 -408.78077 -39.810552 -287.06272 276.96463 -109.33357 -408.78077 0 165800 -408.78088 -408.78088 9.1448112 10.994576 2.9179999 13.521858 -408.78088 0 165900 -408.78088 -408.78088 0.047427997 0.039109881 0.05153002 0.051644089 -408.78088 0 166000 -408.78088 -408.78088 0.00038964738 -0.0050071568 0.0030158146 0.0031602844 -408.78088 0 166100 -408.78088 -408.78088 1.9538799e-05 3.137955e-05 3.2122456e-05 -4.8856096e-06 -408.78088 0 166140 -408.78088 -408.78088 -1.7923052e-08 -1.3040229e-08 -1.5964141e-08 -2.4764786e-08 -408.78088 0 Loop time of 0.674895 on 1 procs for 423 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 = -408.780765868 -408.78088088 -408.78088088 Force two-norm initial, final = 0.354846 2.80191e-11 Force max component initial, final = 0.245461 2.11763e-11 Final line search alpha, max atom move = 1 2.11763e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5609 | 0.5609 | 0.5609 | 0.0 | 83.11 Neigh | 0.02657 | 0.02657 | 0.02657 | 0.0 | 3.94 Comm | 0.032512 | 0.032512 | 0.032512 | 0.0 | 4.82 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.07 Other | | 0.05432 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 166140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166140 -408.76808 -408.76808 45.792858 -321.02438 315.28562 143.11734 -408.76808 0 166200 -408.76825 -408.76825 -4.5073991 -5.6394887 -4.1301331 -3.7525755 -408.76825 0 166300 -408.76825 -408.76825 -0.42869079 1.2609982 -1.2376373 -1.3094333 -408.76825 0 166400 -408.76825 -408.76825 0.70781711 0.30222166 0.5890475 1.2321822 -408.76825 0 166500 -408.76825 -408.76825 -0.58618639 -0.54670804 -0.76350417 -0.44834695 -408.76825 0 166600 -408.76825 -408.76825 0.0025764466 0.0024080598 0.0016868769 0.003634403 -408.76825 0 166700 -408.76825 -408.76825 0.0030611376 0.0022967695 0.0047937739 0.0020928695 -408.76825 0 166800 -408.76825 -408.76825 4.8451015e-05 4.061246e-05 6.9343404e-05 3.5397181e-05 -408.76825 0 166900 -408.76825 -408.76825 -5.2334241e-08 -2.5625021e-08 -8.2427881e-08 -4.8949821e-08 -408.76825 0 166927 -408.76825 -408.76825 1.4567113e-09 9.367055e-09 -4.2483102e-09 -7.4861082e-10 -408.76825 0 Loop time of 1.22857 on 1 procs for 787 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.768077612 -408.768251889 -408.768251889 Force two-norm initial, final = 0.405545 3.78799e-11 Force max component initial, final = 0.274493 8.01979e-12 Final line search alpha, max atom move = 1 8.01979e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 88.61 Neigh | 0.0066352 | 0.0066352 | 0.0066352 | 0.0 | 0.54 Comm | 0.029779 | 0.029779 | 0.029779 | 0.0 | 2.42 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.08 Other | | 0.1023 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 166927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166927 -408.73463 -408.73463 121.48344 33.323085 -40.570098 371.69732 -408.73463 0 167000 -408.7353 -408.7353 8.0155568 14.304573 4.221911 5.5201866 -408.7353 0 167100 -408.73531 -408.73531 -0.20991449 -0.11174193 -0.41039892 -0.10760262 -408.73531 0 167200 -408.73531 -408.73531 -0.079587914 -0.10172452 -0.12486864 -0.012170578 -408.73531 0 167300 -408.73531 -408.73531 8.5511565e-05 0.0006441168 -0.00088698751 0.00049940541 -408.73531 0 167355 -408.73531 -408.73531 -2.1419902e-05 6.1413577e-06 1.0490109e-05 -8.0891172e-05 -408.73531 0 Loop time of 0.646828 on 1 procs for 428 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 = -408.734628639 -408.735310737 -408.735310737 Force two-norm initial, final = 0.33703 7.01904e-08 Force max component initial, final = 0.317832 6.91621e-08 Final line search alpha, max atom move = 1 6.91621e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54489 | 0.54489 | 0.54489 | 0.0 | 84.24 Neigh | 0.02662 | 0.02662 | 0.02662 | 0.0 | 4.12 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 2.85 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.05624 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167355 -408.69888 -408.69888 133.32024 -320.61501 309.2094 411.36634 -408.69888 0 167356 -408.69888 -408.69888 133.32024 -320.61501 309.2094 411.36634 -408.69888 0 Loop time of 0.0300579 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.698877977 -408.698877977 -408.698877977 Force two-norm initial, final = 0.529908 0.529908 Force max component initial, final = 0.351784 0.351784 Final line search alpha, max atom move = 2.71097e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025613 | 0.025613 | 0.025613 | 0.0 | 85.21 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 3.13 Comm | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002642 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 167356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167356 -408.65217 -408.65217 302.38109 -650.86457 623.17336 934.83449 -408.65217 0 167359 -408.6527 -408.6527 273.5043 134.62014 379.76608 306.12668 -408.6527 0 Loop time of 0.0347631 on 1 procs for 3 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.65216884 -408.65270227 -408.65270227 Force two-norm initial, final = 1.13852 0.497445 Force max component initial, final = 0.799432 0.324683 Final line search alpha, max atom move = 2.81398e-08 9.13652e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028663 | 0.028663 | 0.028663 | 0.0 | 82.45 Neigh | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 6.08 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002927 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167359 -408.60049 -408.60049 463.98786 -182.37026 681.39453 892.9393 -408.60049 0 167400 -408.60979 -408.60979 11.86541 -2.6372725 -130.90763 169.14113 -408.60979 0 Loop time of 0.110622 on 1 procs for 41 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.60049156 -408.60979253 -408.60979253 Force two-norm initial, final = 1.05351 0.185236 Force max component initial, final = 0.76362 0.144666 Final line search alpha, max atom move = 3.05904e-07 4.4254e-08 Iterations, force evaluations = 41 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082061 | 0.082061 | 0.082061 | 0.0 | 74.18 Neigh | 0.018042 | 0.018042 | 0.018042 | 0.0 | 16.31 Comm | 0.0033898 | 0.0033898 | 0.0033898 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.07 Other | | 0.007056 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167400 -408.56476 -408.56476 181.41184 -251.10087 108.12843 687.20796 -408.56476 0 167500 -408.5666 -408.5666 -0.062022801 0.8357883 -5.2918957 4.270039 -408.5666 0 167600 -408.56661 -408.56661 -1.0096774 -0.013404928 -1.8548955 -1.1607319 -408.56661 0 167700 -408.56661 -408.56661 0.0050635881 0.04391815 -0.14092812 0.11220073 -408.56661 0 167800 -408.56661 -408.56661 6.017812e-05 2.2872561e-07 0.00015051741 2.9788224e-05 -408.56661 0 167900 -408.56661 -408.56661 -1.0194167e-06 -3.0928243e-06 1.1428812e-06 -1.108307e-06 -408.56661 0 167981 -408.56661 -408.56661 -1.4316709e-09 -3.1048614e-09 2.8223985e-09 -4.01255e-09 -408.56661 0 Loop time of 0.920427 on 1 procs for 581 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 = -408.564759443 -408.566608392 -408.566608392 Force two-norm initial, final = 0.644976 9.35762e-12 Force max component initial, final = 0.587882 3.43191e-12 Final line search alpha, max atom move = 1 3.43191e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 82.07 Neigh | 0.050715 | 0.050715 | 0.050715 | 0.0 | 5.51 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 2.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.08772 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 167981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167981 -408.52851 -408.52851 145.35449 -196.53926 189.86138 442.74136 -408.52851 0 168000 -408.52929 -408.52929 14.335094 -13.520269 45.021327 11.504223 -408.52929 0 168100 -408.5294 -408.5294 -5.6521851 1.0075372 -9.6068705 -8.3572221 -408.5294 0 168200 -408.52941 -408.52941 0.30271425 -0.82566679 -0.10334936 1.8371589 -408.52941 0 168300 -408.52941 -408.52941 -0.58003306 -0.052798889 -0.79210863 -0.89519168 -408.52941 0 168400 -408.52941 -408.52941 0.00024831424 0.0029493481 0.002717739 -0.0049221444 -408.52941 0 168500 -408.52941 -408.52941 0.00022944799 0.00033995692 -5.24556e-05 0.00040084265 -408.52941 0 168600 -408.52941 -408.52941 3.7322681e-05 3.3498827e-05 4.1378651e-05 3.7090565e-05 -408.52941 0 168700 -408.52941 -408.52941 -6.1493513e-08 -1.0861468e-06 -3.8445378e-07 1.28612e-06 -408.52941 0 168784 -408.52941 -408.52941 1.4219572e-09 -4.035806e-10 -1.4084667e-09 6.0779189e-09 -408.52941 0 Loop time of 1.38542 on 1 procs for 803 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 = -408.528507137 -408.529406233 -408.529406233 Force two-norm initial, final = 0.460129 6.6231e-12 Force max component initial, final = 0.378804 5.19976e-12 Final line search alpha, max atom move = 1 5.19976e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 86.12 Neigh | 0.049611 | 0.049611 | 0.049611 | 0.0 | 3.58 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 2.65 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.08 Other | | 0.1048 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 168784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168784 -408.5007 -408.5007 110.72321 -143.2169 139.22963 336.1569 -408.5007 0 168800 -408.50114 -408.50114 -5.4133185 -64.056501 -44.654423 92.470968 -408.50114 0 168900 -408.50121 -408.50121 -0.38218932 0.26323573 -0.13672815 -1.2730756 -408.50121 0 169000 -408.50121 -408.50121 -0.76661543 -1.7687084 -1.6188395 1.0877015 -408.50121 0 169100 -408.50121 -408.50121 -0.5122421 -0.33259987 -1.4276001 0.22347365 -408.50121 0 169200 -408.50121 -408.50121 -0.046619625 -0.2056703 0.23460512 -0.16879368 -408.50121 0 169300 -408.50121 -408.50121 -0.0007845555 0.0030702758 -0.00091673672 -0.0045072056 -408.50121 0 169385 -408.50121 -408.50121 -1.5173352e-05 -6.7764274e-06 -2.2843282e-05 -1.5900348e-05 -408.50121 0 Loop time of 0.852529 on 1 procs for 601 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 = -408.500697699 -408.501214024 -408.501214024 Force two-norm initial, final = 0.345968 4.25285e-08 Force max component initial, final = 0.287646 1.95475e-08 Final line search alpha, max atom move = 1 1.95475e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70207 | 0.70207 | 0.70207 | 0.0 | 82.35 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 2.40 Comm | 0.04688 | 0.04688 | 0.04688 | 0.0 | 5.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.08231 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169385 -408.48348 -408.48348 69.167427 -85.706338 84.507569 208.70105 -408.48348 0 169400 -408.48364 -408.48364 -42.819358 -52.800793 -69.1856 -6.4716805 -408.48364 0 169500 -408.48368 -408.48368 0.19547487 0.14080325 -0.15134139 0.59696274 -408.48368 0 169600 -408.48368 -408.48368 -0.14433084 -0.26784825 -0.089483405 -0.075660856 -408.48368 0 169700 -408.48368 -408.48368 -0.022369524 -0.03690584 0.029141827 -0.059344559 -408.48368 0 169800 -408.48368 -408.48368 -0.0010476486 -0.00079827739 -0.0010833281 -0.0012613404 -408.48368 0 169900 -408.48368 -408.48368 3.3531284e-07 1.5855585e-06 6.8990724e-07 -1.2695272e-06 -408.48368 0 170000 -408.48368 -408.48368 -8.3611926e-10 -7.3824032e-09 2.3368961e-09 2.5371493e-09 -408.48368 0 170053 -408.48368 -408.48368 5.2568957e-09 1.3357541e-08 -6.1502343e-09 8.5633801e-09 -408.48368 0 Loop time of 1.084 on 1 procs for 668 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 = -408.483477052 -408.483676324 -408.483676324 Force two-norm initial, final = 0.213243 2.86741e-11 Force max component initial, final = 0.1786 1.14324e-11 Final line search alpha, max atom move = 1 1.14324e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94832 | 0.94832 | 0.94832 | 0.0 | 87.48 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 1.59 Comm | 0.037391 | 0.037391 | 0.037391 | 0.0 | 3.45 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.07988 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170053 -408.4781 -408.4781 21.336095 -29.036336 25.793456 67.251166 -408.4781 0 170100 -408.47812 -408.47812 -0.51543273 0.82584864 1.6290031 -4.0011499 -408.47812 0 170200 -408.47812 -408.47812 0.2697463 0.32303336 0.22759327 0.25861227 -408.47812 0 170300 -408.47812 -408.47812 0.012061266 0.014274304 0.031653939 -0.0097444447 -408.47812 0 170339 -408.47812 -408.47812 -0.0083607759 -0.011380383 -0.016337106 0.0026351606 -408.47812 0 Loop time of 0.412394 on 1 procs for 286 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 = -408.478098409 -408.478120253 -408.478120253 Force two-norm initial, final = 0.0689039 2.46624e-05 Force max component initial, final = 0.0575549 1.39817e-05 Final line search alpha, max atom move = 1 1.39817e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36482 | 0.36482 | 0.36482 | 0.0 | 88.47 Neigh | 0.0054343 | 0.0054343 | 0.0054343 | 0.0 | 1.32 Comm | 0.010038 | 0.010038 | 0.010038 | 0.0 | 2.43 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.08 Other | | 0.03172 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170339 -408.48445 -408.48445 -24.998083 25.499865 -26.931608 -73.562504 -408.48445 0 170400 -408.48447 -408.48447 -2.0633826 -5.7948535 -0.37523066 -0.020063544 -408.48447 0 170500 -408.48447 -408.48447 -0.0033762035 0.00027905872 0.010218635 -0.020626304 -408.48447 0 170600 -408.48447 -408.48447 0.0084939925 -0.0026778529 0.039027101 -0.010867271 -408.48447 0 170700 -408.48447 -408.48447 0.0002226054 -0.0040126215 -0.0031487888 0.0078292265 -408.48447 0 170800 -408.48447 -408.48447 1.0470707e-07 -1.9777173e-07 -1.5866371e-07 6.7055667e-07 -408.48447 0 170900 -408.48447 -408.48447 2.3232928e-08 3.2348916e-08 3.5355266e-08 1.9946014e-09 -408.48447 0 171000 -408.48447 -408.48447 7.6857184e-09 3.469859e-09 1.0578255e-08 9.0090411e-09 -408.48447 0 171100 -408.48447 -408.48447 -2.3988415e-09 -1.6966006e-08 4.8592731e-09 4.910208e-09 -408.48447 0 171174 -408.48447 -408.48447 -1.7972198e-09 4.0908966e-09 1.5515534e-10 -9.6377113e-09 -408.48447 0 Loop time of 1.29781 on 1 procs for 835 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 = -408.48444806 -408.484471718 -408.484471718 Force two-norm initial, final = 0.0728493 9.08939e-12 Force max component initial, final = 0.0629574 8.2484e-12 Final line search alpha, max atom move = 1 8.2484e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 88.12 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.84 Comm | 0.042917 | 0.042917 | 0.042917 | 0.0 | 3.31 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.07 Other | | 0.09943 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171174 -408.50185 -408.50185 -66.991748 85.821778 -81.091838 -205.70518 -408.50185 0 171200 -408.50203 -408.50203 -6.678076 0.36607298 0.19519121 -20.595492 -408.50203 0 171300 -408.50204 -408.50204 -0.28604068 -1.3861464 0.13367434 0.39435002 -408.50204 0 171400 -408.50205 -408.50205 -0.36200515 -0.50228952 -0.30818647 -0.27553946 -408.50205 0 171500 -408.50205 -408.50205 -0.019117657 -0.0076416717 -0.025322506 -0.024388793 -408.50205 0 171600 -408.50205 -408.50205 -1.3272809e-06 -2.6670465e-06 -1.9434963e-06 6.2869998e-07 -408.50205 0 171700 -408.50205 -408.50205 2.2800645e-08 3.7968605e-08 1.9645609e-08 1.0787722e-08 -408.50205 0 171770 -408.50205 -408.50205 2.1921261e-09 5.5324487e-09 1.3897127e-09 -3.4578301e-10 -408.50205 0 Loop time of 0.759114 on 1 procs for 596 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 = -408.501848416 -408.502045004 -408.502045004 Force two-norm initial, final = 0.209836 7.29833e-12 Force max component initial, final = 0.176046 4.73416e-12 Final line search alpha, max atom move = 1 4.73416e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65758 | 0.65758 | 0.65758 | 0.0 | 86.62 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.76 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 2.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.05942 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171770 -408.53038 -408.53038 -110.49451 139.50663 -133.62557 -337.36458 -408.53038 0 171800 -408.53085 -408.53085 10.603784 1.1057623 5.8451027 24.860487 -408.53085 0 171900 -408.5309 -408.5309 1.5339142 1.7721195 2.9988382 -0.16921507 -408.5309 0 172000 -408.5309 -408.5309 0.81314379 0.98491323 1.0596526 0.39486554 -408.5309 0 172100 -408.5309 -408.5309 0.44850824 0.58151026 0.55445346 0.20956101 -408.5309 0 172200 -408.5309 -408.5309 -0.028665608 -0.13236455 -0.046859391 0.093227121 -408.5309 0 172300 -408.5309 -408.5309 -0.019905445 -0.036942038 -0.037836697 0.015062401 -408.5309 0 172400 -408.5309 -408.5309 -0.0037982709 -0.0049474565 -0.0045601538 -0.0018872023 -408.5309 0 172500 -408.5309 -408.5309 6.1867441e-07 4.0732823e-07 -3.4114762e-07 1.7898426e-06 -408.5309 0 172600 -408.5309 -408.5309 7.1523164e-09 1.8349953e-08 -2.1616564e-08 2.472356e-08 -408.5309 0 172683 -408.5309 -408.5309 -3.0534414e-09 -2.0432729e-09 -4.6211518e-09 -2.4958994e-09 -408.5309 0 Loop time of 1.90103 on 1 procs for 913 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 = -408.530382182 -408.530898894 -408.530898894 Force two-norm initial, final = 0.343442 6.66237e-12 Force max component initial, final = 0.288706 3.95447e-12 Final line search alpha, max atom move = 1 3.95447e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6165 | 1.6165 | 1.6165 | 0.0 | 85.03 Neigh | 0.06035 | 0.06035 | 0.06035 | 0.0 | 3.17 Comm | 0.067621 | 0.067621 | 0.067621 | 0.0 | 3.56 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.05 Other | | 0.1554 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172683 -408.56733 -408.56733 -139.44913 188.8804 -180.11665 -427.11116 -408.56733 0 172700 -408.56807 -408.56807 101.77578 98.59254 67.057821 139.67699 -408.56807 0 172800 -408.5682 -408.5682 0.35888513 -1.6995621 0.83066205 1.9455554 -408.5682 0 172900 -408.56821 -408.56821 0.92791467 2.2625751 -0.81410528 1.3352742 -408.56821 0 173000 -408.56821 -408.56821 -8.0384137e-05 0.00029739195 0.00013656098 -0.00067510535 -408.56821 0 173100 -408.56821 -408.56821 -1.6343489e-06 -1.6262567e-06 -1.6357865e-06 -1.6410034e-06 -408.56821 0 173194 -408.56821 -408.56821 3.1374318e-08 3.4579639e-08 3.6205807e-08 2.3337507e-08 -408.56821 0 Loop time of 1.08641 on 1 procs for 511 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 = -408.567331219 -408.568206333 -408.568206333 Force two-norm initial, final = 0.442545 4.74362e-11 Force max component initial, final = 0.365473 3.09797e-11 Final line search alpha, max atom move = 1 3.09797e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90518 | 0.90518 | 0.90518 | 0.0 | 83.32 Neigh | 0.066739 | 0.066739 | 0.066739 | 0.0 | 6.14 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 1.81 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.09418 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 173194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173194 -408.61075 -408.61075 -161.42038 235.09505 -224.7472 -494.60899 -408.61075 0 173200 -408.61156 -408.61156 221.20258 255.55817 227.71152 180.33806 -408.61156 0 173300 -408.61193 -408.61193 9.6051238 12.759011 12.685287 3.3710733 -408.61193 0 173400 -408.61194 -408.61194 -1.4020847 -2.6054951 -2.0293433 0.42858446 -408.61194 0 173500 -408.61194 -408.61194 -0.0017993068 -0.0045525204 0.0042304748 -0.0050758747 -408.61194 0 173600 -408.61194 -408.61194 -2.4325371e-07 -2.0545654e-05 2.0112515e-05 -2.9662231e-07 -408.61194 0 173686 -408.61194 -408.61194 2.1025894e-08 5.180985e-08 -4.0334036e-08 5.1601867e-08 -408.61194 0 Loop time of 0.687165 on 1 procs for 492 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 = -408.61074628 -408.611943648 -408.611943648 Force two-norm initial, final = 0.522825 7.90146e-11 Force max component initial, final = 0.42318 4.4312e-11 Final line search alpha, max atom move = 1 4.4312e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56685 | 0.56685 | 0.56685 | 0.0 | 82.49 Neigh | 0.041038 | 0.041038 | 0.041038 | 0.0 | 5.97 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 3.00 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.08 Other | | 0.05797 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 173686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173686 -408.65733 -408.65733 -171.21054 269.01659 -260.91833 -521.72986 -408.65733 0 173700 -408.6584 -408.6584 0.53230107 -34.684386 -8.2940743 44.575363 -408.6584 0 173800 -408.65868 -408.65868 13.308685 27.663023 -3.2412253 15.504257 -408.65868 0 173900 -408.65868 -408.65868 0.32070585 0.21291931 0.765997 -0.01679877 -408.65868 0 174000 -408.65868 -408.65868 0.82390301 1.9418982 -0.064736027 0.59454684 -408.65868 0 174100 -408.65868 -408.65868 0.042770726 -0.11459604 -0.11509685 0.35800506 -408.65868 0 174200 -408.65868 -408.65868 -0.025579006 -0.022363609 -0.015035067 -0.039338343 -408.65868 0 174300 -408.65868 -408.65868 0.00040153843 -0.01125551 0.00081411646 0.011646009 -408.65868 0 174400 -408.65868 -408.65868 -0.0010491925 -0.0012231283 -0.00085252849 -0.0010719207 -408.65868 0 174500 -408.65868 -408.65868 -1.0585605e-07 -8.1538367e-08 6.5665931e-08 -3.0169572e-07 -408.65868 0 174501 -408.65868 -408.65868 7.2816282e-09 -3.8205542e-08 4.0710695e-08 1.9339731e-08 -408.65868 0 Loop time of 1.96275 on 1 procs for 815 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 = -408.657325369 -408.658679553 -408.658679553 Force two-norm initial, final = 0.566402 6.01207e-11 Force max component initial, final = 0.446323 3.4827e-11 Final line search alpha, max atom move = 1 3.4827e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6925 | 1.6925 | 1.6925 | 0.0 | 86.23 Neigh | 0.064972 | 0.064972 | 0.064972 | 0.0 | 3.31 Comm | 0.091738 | 0.091738 | 0.091738 | 0.0 | 4.67 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.05 Other | | 0.1124 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 174501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174501 -408.70097 -408.70097 -155.6324 301.53767 -283.41496 -485.01992 -408.70097 0 174600 -408.70219 -408.70219 2.4128364 -8.8735722 19.839951 -3.7278695 -408.70219 0 174700 -408.70219 -408.70219 -0.21038372 -0.46903644 -0.22610772 0.063992992 -408.70219 0 174800 -408.70219 -408.70219 0.019808719 0.18378581 -0.057422635 -0.066937022 -408.70219 0 174900 -408.70219 -408.70219 1.3170845e-05 5.2268016e-05 -1.7886384e-05 5.1309018e-06 -408.70219 0 174903 -408.70219 -408.70219 1.721637e-08 1.3815257e-07 1.7402318e-07 -2.6052664e-07 -408.70219 0 Loop time of 0.611665 on 1 procs for 402 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 = -408.700973068 -408.702190698 -408.702190698 Force two-norm initial, final = 0.560504 1.82765e-08 Force max component initial, final = 0.414861 3.33731e-09 Final line search alpha, max atom move = 1 3.33731e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45178 | 0.45178 | 0.45178 | 0.0 | 73.86 Neigh | 0.060433 | 0.060433 | 0.060433 | 0.0 | 9.88 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 7.23 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.07 Other | | 0.05473 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 174903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174903 -408.73679 -408.73679 -126.74078 306.25053 -295.33255 -391.14033 -408.73679 0 175000 -408.73761 -408.73761 -3.8662046 -0.098315641 -3.1098134 -8.3904848 -408.73761 0 175100 -408.73762 -408.73762 -0.12685796 -0.60314339 -0.35202474 0.57459426 -408.73762 0 175200 -408.73762 -408.73762 0.19687085 0.21313931 0.28993671 0.087536524 -408.73762 0 175300 -408.73762 -408.73762 -0.090119004 -0.10197703 0.10239418 -0.27077417 -408.73762 0 175400 -408.73762 -408.73762 0.0017546902 0.0017999219 0.0041180571 -0.00065390855 -408.73762 0 175500 -408.73762 -408.73762 0.0029819649 0.0045559145 0.0006497865 0.0037401937 -408.73762 0 175600 -408.73762 -408.73762 -3.7310323e-06 -7.2270567e-05 -6.2256641e-06 6.7303134e-05 -408.73762 0 175605 -408.73762 -408.73762 -6.254041e-05 -6.7825943e-05 -5.2952891e-05 -6.6842397e-05 -408.73762 0 Loop time of 1.05695 on 1 procs for 702 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 = -408.736792779 -408.737615786 -408.737615786 Force two-norm initial, final = 0.505229 1.77133e-07 Force max component initial, final = 0.334519 5.79834e-08 Final line search alpha, max atom move = 1 5.79834e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90807 | 0.90807 | 0.90807 | 0.0 | 85.91 Neigh | 0.043672 | 0.043672 | 0.043672 | 0.0 | 4.13 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 2.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.07 Other | | 0.08107 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175605 -408.75718 -408.75718 -69.794787 300.08964 -287.48124 -221.99276 -408.75718 0 175700 -408.75749 -408.75749 -7.2455931 -3.2747261 -8.4335369 -10.028516 -408.75749 0 175800 -408.75749 -408.75749 0.18552342 0.042181818 0.30755941 0.20682903 -408.75749 0 175900 -408.75749 -408.75749 -0.0091018174 -0.019023546 -0.012258343 0.0039764369 -408.75749 0 175911 -408.75749 -408.75749 -0.0093607659 -0.0068304685 -0.014741947 -0.0065098827 -408.75749 0 Loop time of 0.392787 on 1 procs for 306 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.757180971 -408.757493006 -408.757493006 Force two-norm initial, final = 0.407324 1.7487e-05 Force max component initial, final = 0.256623 1.26089e-05 Final line search alpha, max atom move = 1 1.26089e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33258 | 0.33258 | 0.33258 | 0.0 | 84.67 Neigh | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.96 Comm | 0.011209 | 0.011209 | 0.011209 | 0.0 | 2.85 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.03306 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 175911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175911 -408.75631 -408.75631 5.6157397 268.21026 -261.47559 10.112541 -408.75631 0 176000 -408.75637 -408.75637 0.015572165 0.013772048 0.015719392 0.017225054 -408.75637 0 176100 -408.75637 -408.75637 0.0018096242 -0.0055665404 0.0056128468 0.0053825662 -408.75637 0 176200 -408.75637 -408.75637 0.00081716133 0.00016249494 0.00093699466 0.0013519944 -408.75637 0 176300 -408.75637 -408.75637 -2.3526387e-07 -4.7558515e-05 -1.4433531e-05 6.1286254e-05 -408.75637 0 176400 -408.75637 -408.75637 -9.2325502e-08 -1.0612538e-07 -1.256345e-07 -4.5216625e-08 -408.75637 0 176460 -408.75637 -408.75637 6.9410737e-09 8.0603792e-09 7.4260373e-10 1.2020238e-08 -408.75637 0 Loop time of 1.20227 on 1 procs for 549 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 = -408.756313398 -408.756366216 -408.756366216 Force two-norm initial, final = 0.320434 1.24451e-11 Force max component initial, final = 0.229349 1.02786e-11 Final line search alpha, max atom move = 1 1.02786e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.04 Other | | 0.1111 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176460 -408.73007 -408.73007 96.641086 214.44953 -217.86378 293.3375 -408.73007 0 176465 -408.73017 -408.73017 -248.35389 -360.10602 -319.67877 -65.276871 -408.73017 0 Loop time of 0.0737698 on 1 procs for 5 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.730069344 -408.730173238 -408.730173238 Force two-norm initial, final = 0.370773 0.420606 Force max component initial, final = 0.250837 0.30792 Final line search alpha, max atom move = 5.70446e-08 1.75652e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067279 | 0.067279 | 0.067279 | 0.0 | 91.20 Neigh | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 3.06 Comm | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Other | | 0.003066 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 176465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176465 -408.67594 -408.67594 -49.382954 -203.2818 -482.5025 537.63544 -408.67594 0 176500 -408.67895 -408.67895 -49.298458 26.766843 -120.9139 -53.748314 -408.67895 0 176600 -408.67928 -408.67928 -32.382179 -12.019697 -48.67762 -36.449221 -408.67928 0 176700 -408.6793 -408.6793 0.55986251 1.5050814 0.20199285 -0.027486704 -408.6793 0 176800 -408.6793 -408.6793 0.11433742 0.18375541 0.11745791 0.04179893 -408.6793 0 176900 -408.6793 -408.6793 0.24656046 -0.1304216 0.67651591 0.19358705 -408.6793 0 177000 -408.6793 -408.6793 0.081192662 0.07211991 0.1120592 0.059398873 -408.6793 0 177071 -408.6793 -408.6793 -0.014520484 -0.0085424922 -0.023321822 -0.011697139 -408.6793 0 Loop time of 1.47389 on 1 procs for 606 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 = -408.675942358 -408.679302958 -408.679302958 Force two-norm initial, final = 0.680688 2.57481e-05 Force max component initial, final = 0.459852 1.99517e-05 Final line search alpha, max atom move = 1 1.99517e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 83.53 Neigh | 0.10856 | 0.10856 | 0.10856 | 0.0 | 7.37 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 1.92 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.105 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177071 -408.6044 -408.6044 275.35601 74.287178 -101.51475 853.29561 -408.6044 0 177100 -408.60738 -408.60738 5.5754113 -16.501956 -55.612828 88.841017 -408.60738 0 177200 -408.60768 -408.60768 -0.62865047 0.14160002 -0.73127576 -1.2962757 -408.60768 0 177300 -408.60768 -408.60768 1.7261392 -0.30512031 0.99037832 4.4931595 -408.60768 0 177400 -408.60768 -408.60768 0.43828022 -0.083703728 0.3019562 1.0965882 -408.60768 0 177500 -408.60768 -408.60768 0.018861069 0.079992031 0.071969165 -0.09537799 -408.60768 0 177600 -408.60768 -408.60768 0.11968171 0.076273805 0.13818563 0.14458569 -408.60768 0 177700 -408.60768 -408.60768 0.0075089546 -0.013099148 0.0028315855 0.032794427 -408.60768 0 177800 -408.60768 -408.60768 -0.00059521564 -0.0069064426 -0.0022440984 0.0073648942 -408.60768 0 177828 -408.60768 -408.60768 -0.00094814736 -0.0013701461 -0.00086279962 -0.00061149641 -408.60768 0 Loop time of 0.962523 on 1 procs for 757 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 = -408.604396323 -408.607679673 -408.607679673 Force two-norm initial, final = 0.772022 1.58729e-06 Force max component initial, final = 0.729824 1.17224e-06 Final line search alpha, max atom move = 1 1.17224e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80268 | 0.80268 | 0.80268 | 0.0 | 83.39 Neigh | 0.055167 | 0.055167 | 0.055167 | 0.0 | 5.73 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 2.65 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.08 Other | | 0.07823 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 177828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177828 -408.51631 -408.51631 339.35922 3.9123893 -45.544394 1059.7097 -408.51631 0 177900 -408.52115 -408.52115 -8.6349796 -10.070558 -14.869479 -0.9649016 -408.52115 0 178000 -408.52122 -408.52122 1.531136 14.179585 -1.3706865 -8.2154905 -408.52122 0 178100 -408.52122 -408.52122 -0.7024054 -1.0282043 -1.147792 0.068780088 -408.52122 0 178200 -408.52122 -408.52122 -0.0051619506 0.0029427231 0.01451577 -0.032944345 -408.52122 0 178300 -408.52122 -408.52122 7.6348834e-05 0.00023849751 2.926815e-05 -3.8719162e-05 -408.52122 0 178400 -408.52122 -408.52122 2.4589208e-06 8.4729202e-07 1.162468e-05 -5.0952093e-06 -408.52122 0 178455 -408.52122 -408.52122 3.3812767e-08 -5.437449e-08 7.2353735e-08 8.3459057e-08 -408.52122 0 Loop time of 0.884792 on 1 procs for 627 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 = -408.51630908 -408.521223011 -408.521223011 Force two-norm initial, final = 0.949613 1.80555e-10 Force max component initial, final = 0.906563 7.13826e-11 Final line search alpha, max atom move = 1 7.13826e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74747 | 0.74747 | 0.74747 | 0.0 | 84.48 Neigh | 0.044689 | 0.044689 | 0.044689 | 0.0 | 5.05 Comm | 0.024087 | 0.024087 | 0.024087 | 0.0 | 2.72 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.06776 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178455 -408.42037 -408.42037 381.43485 -53.301647 0.44126881 1197.1649 -408.42037 0 178500 -408.42604 -408.42604 -57.762814 169.78445 -242.04775 -101.02515 -408.42604 0 178600 -408.4264 -408.4264 -4.0462904 -6.3336863 -3.1148202 -2.6903649 -408.4264 0 178700 -408.42642 -408.42642 2.6857847 1.6687293 4.676279 1.7123456 -408.42642 0 178800 -408.42642 -408.42642 -0.62445559 1.5571522 -1.901421 -1.529098 -408.42642 0 178900 -408.42642 -408.42642 0.32563402 0.53800269 0.34141729 0.097482069 -408.42642 0 179000 -408.42642 -408.42642 -0.16559621 -0.23840193 -0.029888825 -0.22849787 -408.42642 0 179100 -408.42642 -408.42642 -0.033068745 0.052364725 0.10234417 -0.25391513 -408.42642 0 179200 -408.42642 -408.42642 0.0094299715 0.049852468 0.068752301 -0.090314854 -408.42642 0 179300 -408.42642 -408.42642 0.00029152109 0.00030700462 0.00017257092 0.00039498775 -408.42642 0 179400 -408.42642 -408.42642 3.9920743e-06 3.3494499e-06 -2.3905925e-05 3.2532698e-05 -408.42642 0 179500 -408.42642 -408.42642 8.5476897e-08 6.7997238e-08 8.7865038e-08 1.0056841e-07 -408.42642 0 179600 -408.42642 -408.42642 -3.5359933e-09 -6.7415435e-09 -4.7651203e-09 8.9868384e-10 -408.42642 0 179601 -408.42642 -408.42642 -1.6608939e-09 4.5436943e-09 1.9329553e-09 -1.1459331e-08 -408.42642 0 Loop time of 1.44099 on 1 procs for 1146 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 = -408.420374783 -408.426416487 -408.426416487 Force two-norm initial, final = 1.07141 1.24311e-11 Force max component initial, final = 1.02443 9.80384e-12 Final line search alpha, max atom move = 1 9.80384e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2394 | 1.2394 | 1.2394 | 0.0 | 86.01 Neigh | 0.046157 | 0.046157 | 0.046157 | 0.0 | 3.20 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 2.64 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.08 Other | | 0.1161 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179601 -408.3241 -408.3241 393.14761 -91.84304 33.874023 1237.4118 -408.3241 0 179700 -408.33045 -408.33045 18.854936 18.846219 2.1746947 35.543895 -408.33045 0 179800 -408.33047 -408.33047 2.667588 3.8219558 1.885844 2.2949641 -408.33047 0 179900 -408.33047 -408.33047 -0.65743624 -0.63306111 -0.63878322 -0.70046439 -408.33047 0 180000 -408.33047 -408.33047 0.075248348 -0.080807201 -0.0068399172 0.31339216 -408.33047 0 180100 -408.33047 -408.33047 0.00038133775 0.0003963665 -0.001280198 0.0020278447 -408.33047 0 180200 -408.33047 -408.33047 4.8332124e-06 -1.5852228e-05 6.5787669e-07 2.9693989e-05 -408.33047 0 180228 -408.33047 -408.33047 -9.0292078e-07 -5.9924311e-07 -1.5660251e-06 -5.4349413e-07 -408.33047 0 Loop time of 0.836907 on 1 procs for 627 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 = -408.324102611 -408.330467847 -408.330467847 Force two-norm initial, final = 1.10925 2.84552e-09 Force max component initial, final = 1.05921 1.34091e-09 Final line search alpha, max atom move = 1 1.34091e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71681 | 0.71681 | 0.71681 | 0.0 | 85.65 Neigh | 0.037483 | 0.037483 | 0.037483 | 0.0 | 4.48 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.06011 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180228 -408.23234 -408.23234 384.07557 -119.42962 57.522887 1214.1334 -408.23234 0 180300 -408.23823 -408.23823 -2.7421814 -17.354669 1.2478465 7.8802782 -408.23823 0 180400 -408.23836 -408.23836 -2.1237299 -6.346064 -2.5778903 2.5527646 -408.23836 0 180500 -408.23836 -408.23836 -2.2803425 0.50423922 -2.7219537 -4.623313 -408.23836 0 180600 -408.23837 -408.23837 -0.57379455 -2.6896526 -0.73450557 1.7027745 -408.23837 0 180700 -408.23837 -408.23837 0.10304711 0.20564882 0.17293762 -0.069445105 -408.23837 0 180800 -408.23837 -408.23837 0.10070756 0.16681936 0.056593196 0.078710133 -408.23837 0 180900 -408.23837 -408.23837 0.051846221 0.03631611 0.043282324 0.075940228 -408.23837 0 181000 -408.23837 -408.23837 0.0066089268 0.007550957 0.0041128269 0.0081629966 -408.23837 0 181100 -408.23837 -408.23837 1.2116423e-06 1.0224695e-06 8.6262783e-07 1.7498295e-06 -408.23837 0 181200 -408.23837 -408.23837 2.1947265e-08 2.9692911e-08 2.2456896e-08 1.369199e-08 -408.23837 0 181283 -408.23837 -408.23837 -4.0062784e-08 -8.0739399e-08 -1.8118875e-08 -2.1330077e-08 -408.23837 0 Loop time of 1.55931 on 1 procs for 1055 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 = -408.232339487 -408.238365507 -408.238365507 Force two-norm initial, final = 1.09038 7.35199e-11 Force max component initial, final = 1.03963 6.91738e-11 Final line search alpha, max atom move = 1 6.91738e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 84.64 Neigh | 0.0494 | 0.0494 | 0.0494 | 0.0 | 3.17 Comm | 0.051423 | 0.051423 | 0.051423 | 0.0 | 3.30 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.07 Other | | 0.1374 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 181283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181283 -408.14895 -408.14895 355.83343 -129.9141 64.965565 1132.4488 -408.14895 0 181300 -408.15312 -408.15312 -27.756839 110.93652 -186.37972 -7.8273241 -408.15312 0 181400 -408.15394 -408.15394 2.971633 3.1798162 2.8970884 2.8379944 -408.15394 0 181500 -408.15395 -408.15395 1.8478549 2.5675599 3.0053901 -0.02938541 -408.15395 0 181600 -408.15395 -408.15395 1.9663856 1.6726536 0.53492861 3.6915745 -408.15395 0 181700 -408.15395 -408.15395 -0.089349026 -0.18097474 0.13235811 -0.21943044 -408.15395 0 181800 -408.15395 -408.15395 -0.0025233993 0.039493049 -0.0099579358 -0.037105311 -408.15395 0 181900 -408.15395 -408.15395 0.00041248298 0.0034631759 0.0045765259 -0.0068022528 -408.15395 0 182000 -408.15395 -408.15395 -0.0043672477 0.017191748 -0.023452002 -0.0068414895 -408.15395 0 182100 -408.15395 -408.15395 3.971994e-07 2.9942866e-08 -1.2711676e-06 2.4328229e-06 -408.15395 0 182178 -408.15395 -408.15395 3.8170466e-09 3.7134968e-09 3.3215178e-09 4.4161253e-09 -408.15395 0 Loop time of 1.12328 on 1 procs for 895 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 = -408.148945658 -408.153950718 -408.153950718 Force two-norm initial, final = 1.01855 1.10898e-11 Force max component initial, final = 0.970025 3.78223e-12 Final line search alpha, max atom move = 1 3.78223e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94375 | 0.94375 | 0.94375 | 0.0 | 84.02 Neigh | 0.039435 | 0.039435 | 0.039435 | 0.0 | 3.51 Comm | 0.047014 | 0.047014 | 0.047014 | 0.0 | 4.19 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.08 Other | | 0.09199 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 182178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182178 -408.07536 -408.07536 318.88829 -124.14181 66.899728 1013.907 -408.07536 0 182200 -408.079 -408.079 16.086098 23.922591 -54.6314 78.967101 -408.079 0 182279 -408.07944 -408.07944 34.148246 -58.867216 114.32172 46.990229 -408.07944 0 Loop time of 0.17753 on 1 procs for 101 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.075355381 -408.079443814 -408.079443814 Force two-norm initial, final = 0.91258 0.118511 Force max component initial, final = 0.868776 0.0979886 Final line search alpha, max atom move = 7.786e-07 7.62939e-08 Iterations, force evaluations = 101 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13178 | 0.13178 | 0.13178 | 0.0 | 74.23 Neigh | 0.026428 | 0.026428 | 0.026428 | 0.0 | 14.89 Comm | 0.0058994 | 0.0058994 | 0.0058994 | 0.0 | 3.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.08 Other | | 0.01327 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 182279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182279 -408.01245 -408.01245 311.51736 -171.71851 177.59904 928.67154 -408.01245 0 182300 -408.01543 -408.01543 -210.55417 -192.05808 -202.05502 -237.54942 -408.01543 0 182400 -408.01589 -408.01589 -5.2668859 -12.335303 0.39962478 -3.8649793 -408.01589 0 182500 -408.0159 -408.0159 0.095253976 -0.21600526 0.16275502 0.33901217 -408.0159 0 182600 -408.0159 -408.0159 0.55061525 0.65515624 0.52134664 0.47534288 -408.0159 0 182700 -408.0159 -408.0159 -0.0012941038 -0.0043316914 0.0098328262 -0.0093834463 -408.0159 0 182800 -408.0159 -408.0159 -0.0017405368 -0.00055960981 -0.0033648538 -0.001297147 -408.0159 0 182895 -408.0159 -408.0159 2.1853357e-05 9.6732623e-06 1.4723059e-05 4.116375e-05 -408.0159 0 Loop time of 0.924537 on 1 procs for 616 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.012454784 -408.015899229 -408.015899229 Force two-norm initial, final = 0.853849 4.04194e-08 Force max component initial, final = 0.795964 3.52791e-08 Final line search alpha, max atom move = 1 3.52791e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78118 | 0.78118 | 0.78118 | 0.0 | 84.49 Neigh | 0.045521 | 0.045521 | 0.045521 | 0.0 | 4.92 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 2.32 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.07566 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 182895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182895 -407.9631 -407.9631 221.20643 -95.81517 55.343016 704.09143 -407.9631 0 182900 -407.96436 -407.96436 -406.26781 -334.74323 -545.23013 -338.83008 -407.96436 0 183000 -407.96508 -407.96508 11.636641 19.146153 5.6617412 10.102028 -407.96508 0 183100 -407.96508 -407.96508 3.5245663 10.3928 5.8869407 -5.7060412 -407.96508 0 183200 -407.96509 -407.96509 0.02609581 -0.70585523 0.3994288 0.38471386 -407.96509 0 183300 -407.96509 -407.96509 -0.035692723 -0.28689441 0.070311074 0.10950517 -407.96509 0 183400 -407.96509 -407.96509 -0.0010044632 -0.0022217839 0.0012342142 -0.0020258199 -407.96509 0 183500 -407.96509 -407.96509 1.6055508e-05 -1.3655002e-05 7.4469758e-05 -1.2648232e-05 -407.96509 0 183600 -407.96509 -407.96509 9.6540008e-09 6.4052115e-09 1.0350498e-08 1.2206293e-08 -407.96509 0 183700 -407.96509 -407.96509 -4.0171187e-09 1.4689382e-08 4.4973645e-09 -3.1238103e-08 -407.96509 0 183752 -407.96509 -407.96509 -1.7152777e-09 -1.7305298e-09 4.0477007e-09 -7.4630041e-09 -407.96509 0 Loop time of 1.03286 on 1 procs for 857 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 = -407.963095511 -407.965090027 -407.965090027 Force two-norm initial, final = 0.63468 9.09931e-12 Force max component initial, final = 0.60366 6.3981e-12 Final line search alpha, max atom move = 1 6.3981e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86027 | 0.86027 | 0.86027 | 0.0 | 83.29 Neigh | 0.043658 | 0.043658 | 0.043658 | 0.0 | 4.23 Comm | 0.028209 | 0.028209 | 0.028209 | 0.0 | 2.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.08 Other | | 0.09975 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 183752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183752 -407.92588 -407.92588 166.05341 -74.733892 41.920326 530.97378 -407.92588 0 183800 -407.92699 -407.92699 -14.410607 -46.78226 -4.2967586 7.8471963 -407.92699 0 183900 -407.92702 -407.92702 -5.0571187 -3.5818508 -5.8413711 -5.7481343 -407.92702 0 184000 -407.92702 -407.92702 -0.25359752 -0.5877304 0.30123015 -0.4742923 -407.92702 0 184100 -407.92702 -407.92702 -0.00017450603 0.00067474 -0.00075347861 -0.00044477947 -407.92702 0 184200 -407.92702 -407.92702 1.4369943e-07 1.5275982e-07 2.2299855e-07 5.5339915e-08 -407.92702 0 184212 -407.92702 -407.92702 4.4539734e-08 2.4049384e-08 7.2029791e-08 3.7540027e-08 -407.92702 0 Loop time of 1.11019 on 1 procs for 460 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 = -407.925880262 -407.927019586 -407.927019586 Force two-norm initial, final = 0.47876 9.77972e-11 Force max component initial, final = 0.455339 6.17786e-11 Final line search alpha, max atom move = 1 6.17786e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97669 | 0.97669 | 0.97669 | 0.0 | 87.98 Neigh | 0.034275 | 0.034275 | 0.034275 | 0.0 | 3.09 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 1.39 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.04 Other | | 0.08327 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 184212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184212 -407.90075 -407.90075 113.12605 -48.147417 30.523688 357.00186 -407.90075 0 184300 -407.90126 -407.90126 8.890263 9.8189175 7.3993077 9.4525637 -407.90126 0 184400 -407.90127 -407.90127 -0.1999041 -0.19630699 -0.064628497 -0.33877681 -407.90127 0 184500 -407.90127 -407.90127 -0.0566088 -0.062547683 -0.012855676 -0.09442304 -407.90127 0 184600 -407.90127 -407.90127 6.8931485e-05 0.013574752 -0.035646278 0.022278321 -407.90127 0 184700 -407.90127 -407.90127 4.4357937e-06 -1.3657318e-05 4.3084771e-05 -1.6120072e-05 -407.90127 0 184758 -407.90127 -407.90127 8.4238827e-09 2.0445811e-08 2.4223e-08 -1.9397163e-08 -407.90127 0 Loop time of 1.02638 on 1 procs for 546 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 = -407.900751916 -407.901266258 -407.901266258 Force two-norm initial, final = 0.321592 6.26622e-11 Force max component initial, final = 0.306202 2.07783e-11 Final line search alpha, max atom move = 1 2.07783e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88713 | 0.88713 | 0.88713 | 0.0 | 86.43 Neigh | 0.058824 | 0.058824 | 0.058824 | 0.0 | 5.73 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 1.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.05 Other | | 0.06085 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 184758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184758 -407.88815 -407.88815 57.218425 -24.382748 17.571341 178.46668 -407.88815 0 184800 -407.88827 -407.88827 -22.101978 -15.202431 -18.660902 -32.442602 -407.88827 0 184900 -407.88828 -407.88828 -0.25778905 1.7209622 -3.7021416 1.2078123 -407.88828 0 185000 -407.88828 -407.88828 -0.0018358063 -0.0060052454 -0.0026980753 0.0031959017 -407.88828 0 185100 -407.88828 -407.88828 -0.0022208911 -0.0027894868 -0.00071452187 -0.0031586646 -407.88828 0 185200 -407.88828 -407.88828 3.9542716e-08 7.0779191e-08 7.5459048e-08 -2.761009e-08 -407.88828 0 185272 -407.88828 -407.88828 -2.0011358e-09 -2.1229332e-09 -1.5834962e-09 -2.296978e-09 -407.88828 0 Loop time of 0.607018 on 1 procs for 514 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 = -407.888153922 -407.888282715 -407.888282715 Force two-norm initial, final = 0.160885 5.89764e-12 Force max component initial, final = 0.15309 1.97034e-12 Final line search alpha, max atom move = 1 1.97034e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 85.99 Neigh | 0.016923 | 0.016923 | 0.016923 | 0.0 | 2.79 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 2.84 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.08 Other | | 0.05033 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 185272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185272 -407.88839 -407.88839 -0.41169938 0.96323492 -0.77613278 -1.4222003 -407.88839 0 185300 -407.88839 -407.88839 -0.00086431897 -0.007538404 0.0049540481 -8.6010737e-06 -407.88839 0 185400 -407.88839 -407.88839 -4.9368113e-05 -0.00028152182 -0.00034919089 0.00048260837 -407.88839 0 185488 -407.88839 -407.88839 -0.00012169702 -0.00012918083 -0.00012147594 -0.0001144343 -407.88839 0 Loop time of 0.223204 on 1 procs for 216 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 = -407.888392769 -407.888392779 -407.888392779 Force two-norm initial, final = 0.00165768 1.81616e-07 Force max component initial, final = 0.00122005 1.10819e-07 Final line search alpha, max atom move = 1 1.10819e-07 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19892 | 0.19892 | 0.19892 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059834 | 0.0059834 | 0.0059834 | 0.0 | 2.68 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.09 Other | | 0.01806 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 185488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185488 -407.90108 -407.90108 -54.76639 25.919666 -15.205753 -175.01308 -407.90108 0 185500 -407.90118 -407.90118 27.684968 -36.715841 23.175796 96.59495 -407.90118 0 185600 -407.90121 -407.90121 -5.126181 -4.0725199 -0.957443 -10.34858 -407.90121 0 185700 -407.90121 -407.90121 -0.445383 0.48643587 -0.68808844 -1.1344964 -407.90121 0 185800 -407.90121 -407.90121 -0.5224859 -0.24493724 -0.96781344 -0.35470703 -407.90121 0 185900 -407.90121 -407.90121 -0.010841363 -0.015349135 -0.0081255783 -0.0090493758 -407.90121 0 186000 -407.90121 -407.90121 0.0014772645 0.0017208639 0.0010337536 0.001677176 -407.90121 0 186100 -407.90121 -407.90121 1.325463e-06 8.7575305e-06 8.1332345e-06 -1.2914376e-05 -407.90121 0 186200 -407.90121 -407.90121 -1.1477465e-07 1.8344407e-06 -1.2517217e-06 -9.2704293e-07 -407.90121 0 186294 -407.90121 -407.90121 7.6535336e-10 -6.9650051e-09 1.6762484e-08 -7.5014186e-09 -407.90121 0 Loop time of 1.07703 on 1 procs for 806 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 = -407.901080446 -407.901209472 -407.901209472 Force two-norm initial, final = 0.157994 2.29431e-11 Force max component initial, final = 0.150137 1.43791e-11 Final line search alpha, max atom move = 1 1.43791e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9401 | 0.9401 | 0.9401 | 0.0 | 87.29 Neigh | 0.019017 | 0.019017 | 0.019017 | 0.0 | 1.77 Comm | 0.041304 | 0.041304 | 0.041304 | 0.0 | 3.83 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.07561 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 186294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186294 -407.92625 -407.92625 -107.89881 49.382015 -28.713719 -344.36472 -407.92625 0 186298 -407.9265 -407.9265 99.875597 -81.710891 72.592956 308.74473 -407.9265 0 Loop time of 0.026413 on 1 procs for 4 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.926246405 -407.926501724 -407.926501724 Force two-norm initial, final = 0.310595 0.290297 Force max component initial, final = 0.295399 0.264892 Final line search alpha, max atom move = 1.29089e-07 3.41946e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020909 | 0.020909 | 0.020909 | 0.0 | 79.16 Neigh | 0.0028379 | 0.0028379 | 0.0028379 | 0.0 | 10.74 Comm | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001819 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 186298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186298 -407.96263 -407.96263 -56.598506 -17.471249 32.045157 -184.36943 -407.96263 0 186300 -407.96274 -407.96274 -206.12312 -327.80809 -442.98835 152.42709 -407.96274 0 186349 -407.96577 -407.96577 13.103198 145.44877 -118.17638 12.037211 -407.96577 0 Loop time of 0.094291 on 1 procs for 51 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.962628237 -407.965768961 -407.965768961 Force two-norm initial, final = 0.250099 0.161769 Force max component initial, final = 0.158129 0.124753 Final line search alpha, max atom move = 2.79933e-07 3.49225e-08 Iterations, force evaluations = 51 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066442 | 0.066442 | 0.066442 | 0.0 | 70.47 Neigh | 0.01772 | 0.01772 | 0.01772 | 0.0 | 18.79 Comm | 0.0033906 | 0.0033906 | 0.0033906 | 0.0 | 3.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.06 Other | | 0.006671 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 186349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186349 -408.01398 -408.01398 -191.44541 232.90351 -171.42155 -635.81819 -408.01398 0 186384 -408.01621 -408.01621 10.066989 -90.896741 -55.737031 176.83474 -408.01621 0 Loop time of 0.141552 on 1 procs for 35 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.013976535 -408.016211941 -408.016211941 Force two-norm initial, final = 0.620179 0.177978 Force max component initial, final = 0.545245 0.151671 Final line search alpha, max atom move = 3.21935e-07 4.88281e-08 Iterations, force evaluations = 35 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10264 | 0.10264 | 0.10264 | 0.0 | 72.51 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 21.41 Comm | 0.0030525 | 0.0030525 | 0.0030525 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Other | | 0.005498 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 186384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186384 -408.07631 -408.07631 -244.14942 4.0032349 -115.6299 -620.82158 -408.07631 0 186400 -408.07866 -408.07866 -228.29719 -297.31451 -166.37204 -221.20504 -408.07866 0 186500 -408.08066 -408.08066 2.0985638 5.3122089 3.1010787 -2.1175963 -408.08066 0 186600 -408.08068 -408.08068 -1.3360265 -4.8869224 -2.4277218 3.3065646 -408.08068 0 186700 -408.08068 -408.08068 0.55396738 0.6152331 0.37097102 0.67569803 -408.08068 0 186800 -408.08068 -408.08068 0.16172437 0.30357325 0.41404871 -0.23244887 -408.08068 0 186900 -408.08068 -408.08068 -0.014213374 -0.024486776 -0.010584895 -0.0075684497 -408.08068 0 187000 -408.08068 -408.08068 6.3766971e-05 -0.0011418486 0.0016096155 -0.00027646596 -408.08068 0 187100 -408.08068 -408.08068 5.4856144e-08 -5.3255791e-07 2.1768472e-06 -1.4797209e-06 -408.08068 0 187200 -408.08068 -408.08068 -8.9578704e-08 -2.4402736e-09 9.3699869e-08 -3.5999571e-07 -408.08068 0 187256 -408.08068 -408.08068 2.946473e-09 7.4116404e-09 -2.1796329e-09 3.6074114e-09 -408.08068 0 Loop time of 1.1983 on 1 procs for 872 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 = -408.076312707 -408.080683003 -408.080683003 Force two-norm initial, final = 0.575291 9.95441e-12 Force max component initial, final = 0.532267 6.35236e-12 Final line search alpha, max atom move = 1 6.35236e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 84.75 Neigh | 0.047172 | 0.047172 | 0.047172 | 0.0 | 3.94 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 2.59 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.07 Other | | 0.1034 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 187256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187256 -408.1509 -408.1509 -290.5714 108.32528 -63.243892 -916.79559 -408.1509 0 187300 -408.15515 -408.15515 17.531104 -27.045874 81.240951 -1.6017635 -408.15515 0 187400 -408.15535 -408.15535 -3.0151225 -1.5271017 4.2076538 -11.72592 -408.15535 0 187500 -408.15536 -408.15536 -0.64388997 -1.4104357 -0.06966553 -0.45156873 -408.15536 0 187600 -408.15536 -408.15536 -0.90860182 -0.44944968 -0.0040409594 -2.2723148 -408.15536 0 187700 -408.15536 -408.15536 0.017644752 0.040746779 -0.018270087 0.030457564 -408.15536 0 187800 -408.15536 -408.15536 0.028472147 -0.0028653622 0.063843915 0.024437889 -408.15536 0 187900 -408.15536 -408.15536 -9.1282754e-05 2.5752624e-05 0.0003185822 -0.00061818308 -408.15536 0 188000 -408.15536 -408.15536 -3.7486424e-05 -3.0790501e-05 -2.3977558e-05 -5.7691212e-05 -408.15536 0 188100 -408.15536 -408.15536 -2.3559377e-09 -6.2798934e-09 3.1942415e-09 -3.9821612e-09 -408.15536 0 188121 -408.15536 -408.15536 -6.8640057e-09 -1.5422398e-08 2.3998041e-09 -7.5694228e-09 -408.15536 0 Loop time of 1.21931 on 1 procs for 865 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 = -408.150902635 -408.155358887 -408.155358887 Force two-norm initial, final = 0.825062 1.49228e-11 Force max component initial, final = 0.785804 1.32127e-11 Final line search alpha, max atom move = 1 1.32127e-11 Iterations, force evaluations = 865 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 85.78 Neigh | 0.040617 | 0.040617 | 0.040617 | 0.0 | 3.33 Comm | 0.029954 | 0.029954 | 0.029954 | 0.0 | 2.46 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.08 Other | | 0.1017 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 188121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188121 -408.23453 -408.23453 -322.59747 111.38106 -64.139389 -1015.0341 -408.23453 0 188200 -408.23989 -408.23989 -0.72039962 9.1237973 -5.9609299 -5.3240663 -408.23989 0 188300 -408.23995 -408.23995 0.22226414 0.83866676 -0.29589729 0.12402294 -408.23995 0 188400 -408.23995 -408.23995 -0.36844015 -0.31408451 -0.64671536 -0.14452058 -408.23995 0 188500 -408.23995 -408.23995 0.19487257 -0.94404794 0.25186758 1.2767981 -408.23995 0 188600 -408.23995 -408.23995 0.01208734 0.0089636878 0.036514562 -0.0092162305 -408.23995 0 188652 -408.23995 -408.23995 0.00051339985 -0.0015811773 0.0049110673 -0.0017896904 -408.23995 0 Loop time of 0.70744 on 1 procs for 531 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 = -408.234534882 -408.239953124 -408.239953124 Force two-norm initial, final = 0.912776 4.84448e-06 Force max component initial, final = 0.869736 4.20688e-06 Final line search alpha, max atom move = 1 4.20688e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59168 | 0.59168 | 0.59168 | 0.0 | 83.64 Neigh | 0.04665 | 0.04665 | 0.04665 | 0.0 | 6.59 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.69 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.04955 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 188652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188652 -408.32582 -408.32582 -343.84881 101.98131 -51.833083 -1081.6947 -408.32582 0 188700 -408.33149 -408.33149 -100.52772 -123.68789 109.93925 -287.83451 -408.33149 0 188800 -408.33177 -408.33177 6.411638 2.0538101 10.46359 6.7175135 -408.33177 0 188900 -408.33177 -408.33177 0.013220021 -3.1130493 -0.14427399 3.2969833 -408.33177 0 189000 -408.33177 -408.33177 0.056700215 0.12575884 -0.063820412 0.10816221 -408.33177 0 189041 -408.33177 -408.33177 5.1872797e-05 -3.3941153e-06 0.0022015427 -0.0020425302 -408.33177 0 Loop time of 0.499639 on 1 procs for 389 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 = -408.325820684 -408.331772895 -408.331772895 Force two-norm initial, final = 0.970911 2.98226e-06 Force max component initial, final = 0.926544 1.88521e-06 Final line search alpha, max atom move = 1 1.88521e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38737 | 0.38737 | 0.38737 | 0.0 | 77.53 Neigh | 0.059407 | 0.059407 | 0.059407 | 0.0 | 11.89 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.07 Other | | 0.03747 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 189041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189041 -408.42141 -408.42141 -353.33258 79.593541 -33.125218 -1106.4661 -408.42141 0 189100 -408.42707 -408.42707 -26.837134 2.1600151 -13.242739 -69.428678 -408.42707 0 189200 -408.42726 -408.42726 0.92164913 0.60646232 4.9698611 -2.811376 -408.42726 0 189300 -408.42727 -408.42727 -0.6541791 -1.4776423 -1.8600771 1.3751821 -408.42727 0 189400 -408.42727 -408.42727 -2.0805218 -2.0959667 -2.805055 -1.3405436 -408.42727 0 189500 -408.42727 -408.42727 -0.10944154 -0.1166975 -0.08270242 -0.12892469 -408.42727 0 189600 -408.42727 -408.42727 -0.018765682 -0.01985991 0.0012189157 -0.037656051 -408.42727 0 189700 -408.42727 -408.42727 -0.0016841334 -0.003074739 -0.0061439221 0.0041662608 -408.42727 0 189800 -408.42727 -408.42727 7.3943824e-06 0.00030653114 -0.00013238694 -0.00015196105 -408.42727 0 189900 -408.42727 -408.42727 3.3205649e-09 5.8492094e-09 1.0379158e-08 -6.2666732e-09 -408.42727 0 189962 -408.42727 -408.42727 8.6659879e-09 -2.012553e-08 8.6032368e-09 3.7520256e-08 -408.42727 0 Loop time of 1.35005 on 1 procs for 921 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.421407593 -408.427266136 -408.427266136 Force two-norm initial, final = 0.991137 3.83509e-11 Force max component initial, final = 0.947436 3.21337e-11 Final line search alpha, max atom move = 1 3.21337e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 86.57 Neigh | 0.056577 | 0.056577 | 0.056577 | 0.0 | 4.19 Comm | 0.032855 | 0.032855 | 0.032855 | 0.0 | 2.43 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.07 Other | | 0.09073 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189962 -408.5157 -408.5157 -342.35008 43.118959 -3.0465702 -1067.1226 -408.5157 0 190000 -408.52087 -408.52087 -21.352868 19.869543 -27.173116 -56.755032 -408.52087 0 190100 -408.52124 -408.52124 9.2788906 16.969615 16.944978 -6.0779204 -408.52124 0 190200 -408.52124 -408.52124 -0.17984466 -4.8019347 3.0506308 1.2117699 -408.52124 0 190300 -408.52124 -408.52124 0.60860434 1.0709602 0.3507313 0.40412152 -408.52124 0 190400 -408.52124 -408.52124 -0.0085532666 0.040748746 -0.089251587 0.022843041 -408.52124 0 190500 -408.52124 -408.52124 -0.0014793979 -0.010664152 0.0074165033 -0.0011905452 -408.52124 0 190600 -408.52124 -408.52124 -0.00020437828 -0.00024329575 -0.00011966454 -0.00025017456 -408.52124 0 190700 -408.52124 -408.52124 -3.9309567e-05 -3.9184036e-05 -3.7397355e-05 -4.134731e-05 -408.52124 0 190743 -408.52124 -408.52124 4.0504281e-09 2.6464972e-08 -3.3198523e-09 -1.0993835e-08 -408.52124 0 Loop time of 1.00674 on 1 procs for 781 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 = -408.515704972 -408.521242529 -408.521242529 Force two-norm initial, final = 0.954706 2.93769e-11 Force max component initial, final = 0.913438 2.26417e-11 Final line search alpha, max atom move = 1 2.26417e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84478 | 0.84478 | 0.84478 | 0.0 | 83.91 Neigh | 0.050979 | 0.050979 | 0.050979 | 0.0 | 5.06 Comm | 0.028998 | 0.028998 | 0.028998 | 0.0 | 2.88 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.08 Other | | 0.08103 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 190743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190743 -408.60269 -408.60269 -310.00815 -8.2555374 39.143842 -960.91277 -408.60269 0 190800 -408.60749 -408.60749 1.3272716 -51.765331 66.289129 -10.541982 -408.60749 0 190900 -408.60762 -408.60762 -0.98212648 -0.06841303 0.19801756 -3.075984 -408.60762 0 191000 -408.60762 -408.60762 0.78788284 0.28195939 1.2800525 0.80163663 -408.60762 0 191100 -408.60762 -408.60762 -0.011635759 -0.0089726874 -0.014448078 -0.011486511 -408.60762 0 191200 -408.60762 -408.60762 8.0513628e-06 1.0439331e-05 2.1427359e-05 -7.712602e-06 -408.60762 0 191300 -408.60762 -408.60762 1.0629082e-09 6.8796045e-08 -3.1976135e-08 -3.3631185e-08 -408.60762 0 191388 -408.60762 -408.60762 9.79631e-09 1.0466582e-08 5.1577342e-10 1.8406574e-08 -408.60762 0 Loop time of 1.0549 on 1 procs for 645 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 = -408.60268972 -408.60762206 -408.60762206 Force two-norm initial, final = 0.860426 2.19385e-11 Force max component initial, final = 0.822267 1.57541e-11 Final line search alpha, max atom move = 1 1.57541e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88046 | 0.88046 | 0.88046 | 0.0 | 83.46 Neigh | 0.060209 | 0.060209 | 0.060209 | 0.0 | 5.71 Comm | 0.034914 | 0.034914 | 0.034914 | 0.0 | 3.31 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.07854 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 191388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191388 -408.67562 -408.67562 -255.25715 -72.333249 92.103838 -785.54203 -408.67562 0 191400 -408.67815 -408.67815 48.376389 42.551309 13.40073 89.177128 -408.67815 0 191500 -408.67867 -408.67867 -2.4998689 -4.1876761 -3.1483981 -0.16353247 -408.67867 0 191600 -408.67868 -408.67868 -1.4399311 -1.3650185 -1.6783324 -1.2764423 -408.67868 0 191700 -408.67869 -408.67869 0.0046595598 0.016500454 -0.017743056 0.015221281 -408.67869 0 191800 -408.67869 -408.67869 -1.0475232e-06 1.3993497e-06 -3.5610773e-06 -9.8084212e-07 -408.67869 0 191900 -408.67869 -408.67869 -2.2930285e-08 -2.187783e-08 -2.5626926e-08 -2.1286099e-08 -408.67869 0 192000 -408.67869 -408.67869 -3.833921e-09 -1.1401653e-08 -3.5015376e-09 3.4014277e-09 -408.67869 0 192060 -408.67869 -408.67869 -2.2330251e-09 1.5570855e-08 -3.5127083e-08 1.2857152e-08 -408.67869 0 Loop time of 0.796058 on 1 procs for 672 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 = -408.675623347 -408.678685184 -408.678685184 Force two-norm initial, final = 0.710489 3.75959e-11 Force max component initial, final = 0.672017 3.00413e-11 Final line search alpha, max atom move = 1 3.00413e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6622 | 0.6622 | 0.6622 | 0.0 | 83.18 Neigh | 0.045631 | 0.045631 | 0.045631 | 0.0 | 5.73 Comm | 0.024177 | 0.024177 | 0.024177 | 0.0 | 3.04 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.08 Other | | 0.06323 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 192060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192060 -408.72717 -408.72717 -180.43604 -141.78572 150.26338 -549.78577 -408.72717 0 192100 -408.7288 -408.7288 47.460267 89.457008 21.13632 31.787473 -408.7288 0 192103 -408.7288 -408.7288 14.579473 39.089759 -2.086577 6.7352371 -408.7288 0 Loop time of 0.11364 on 1 procs for 43 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.727174569 -408.728800288 -408.728800288 Force two-norm initial, final = 0.523371 0.0392877 Force max component initial, final = 0.470232 0.0334299 Final line search alpha, max atom move = 4.56442e-06 1.52588e-07 Iterations, force evaluations = 43 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091187 | 0.091187 | 0.091187 | 0.0 | 80.24 Neigh | 0.01395 | 0.01395 | 0.01395 | 0.0 | 12.28 Comm | 0.0027525 | 0.0027525 | 0.0027525 | 0.0 | 2.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.06 Other | | 0.005658 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192103 -408.75255 -408.75255 -71.392703 -165.90909 209.66117 -257.93019 -408.75255 0 192127 -408.75315 -408.75315 49.945083 65.966192 87.337491 -3.4684343 -408.75315 0 Loop time of 0.114481 on 1 procs for 24 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.752552364 -408.753153339 -408.753153339 Force two-norm initial, final = 0.328256 0.094815 Force max component initial, final = 0.220574 0.0746702 Final line search alpha, max atom move = 1.23117e-06 9.19315e-08 Iterations, force evaluations = 24 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086295 | 0.086295 | 0.086295 | 0.0 | 75.38 Neigh | 0.022341 | 0.022341 | 0.022341 | 0.0 | 19.51 Comm | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.04 Other | | 0.004051 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192127 -408.7549 -408.7549 38.88043 -207.51765 343.23651 -19.07757 -408.7549 0 192200 -408.75511 -408.75511 -8.556739 -20.297679 -20.316955 14.944417 -408.75511 0 192300 -408.75514 -408.75514 0.37290349 0.63905771 0.24864853 0.23100421 -408.75514 0 192400 -408.75514 -408.75514 0.3884969 0.69656388 0.016284511 0.45264231 -408.75514 0 192500 -408.75514 -408.75514 -0.69692082 -0.37801198 -1.1096441 -0.60310636 -408.75514 0 192600 -408.75514 -408.75514 0.014008027 -0.11461768 0.18489174 -0.028249979 -408.75514 0 192700 -408.75514 -408.75514 0.00026350365 -0.011929775 0.0060276493 0.0066926366 -408.75514 0 192800 -408.75514 -408.75514 -5.7712835e-05 -0.00025665187 6.128816e-05 2.2225208e-05 -408.75514 0 192896 -408.75514 -408.75514 7.7595236e-09 5.2412383e-09 6.7705596e-09 1.1266773e-08 -408.75514 0 Loop time of 1.16363 on 1 procs for 769 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 = -408.754902892 -408.755136335 -408.755136335 Force two-norm initial, final = 0.343721 1.66482e-10 Force max component initial, final = 0.293498 3.63247e-11 Final line search alpha, max atom move = 1 3.63247e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 80.42 Neigh | 0.081831 | 0.081831 | 0.081831 | 0.0 | 7.03 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 3.58 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.1035 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 74 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 : 192896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192896 -408.73427 -408.73427 74.965817 -305.02513 295.43284 234.48974 -408.73427 0 192900 -408.73437 -408.73437 -137.36897 -222.14393 -155.26376 -34.69921 -408.73437 0 193000 -408.7346 -408.7346 11.885054 7.2763743 17.186221 11.192568 -408.7346 0 193100 -408.7346 -408.7346 -0.66442913 -1.006407 -0.64422634 -0.34265403 -408.7346 0 193200 -408.7346 -408.7346 -0.26154389 -0.040822939 -0.39329989 -0.35050885 -408.7346 0 193300 -408.7346 -408.7346 -0.0052638188 -0.00025757932 -0.010995181 -0.0045386964 -408.7346 0 193330 -408.7346 -408.7346 -0.071231352 -0.093454792 -0.073126349 -0.047112914 -408.7346 0 Loop time of 0.551086 on 1 procs for 434 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 = -408.734273894 -408.734603709 -408.734603709 Force two-norm initial, final = 0.419535 0.000109955 Force max component initial, final = 0.260831 7.99425e-05 Final line search alpha, max atom move = 1 7.99425e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46491 | 0.46491 | 0.46491 | 0.0 | 84.36 Neigh | 0.014841 | 0.014841 | 0.014841 | 0.0 | 2.69 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 2.68 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.08 Other | | 0.056 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 193330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193330 -408.69642 -408.69642 140.78098 40.585431 -45.567879 427.32537 -408.69642 0 193400 -408.69727 -408.69727 -12.193075 11.23253 -41.728022 -6.0837325 -408.69727 0 193500 -408.69728 -408.69728 0.043631914 -0.23232224 -0.054765875 0.41798386 -408.69728 0 193600 -408.69728 -408.69728 0.051231602 0.060614187 0.033598499 0.059482121 -408.69728 0 193700 -408.69728 -408.69728 -0.0026611321 -0.0043232522 0.0097693623 -0.013429506 -408.69728 0 193800 -408.69728 -408.69728 -1.2064818e-07 -1.2661657e-07 -2.1658487e-07 -1.8743094e-08 -408.69728 0 193900 -408.69728 -408.69728 1.9646918e-09 -4.0733597e-09 1.010111e-08 -1.3367461e-10 -408.69728 0 193965 -408.69728 -408.69728 -7.6526724e-09 -4.8159185e-09 3.2213878e-09 -2.1363486e-08 -408.69728 0 Loop time of 0.797455 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 = -408.696416478 -408.697278166 -408.697278166 Force two-norm initial, final = 0.386644 1.92167e-11 Force max component initial, final = 0.365432 1.82674e-11 Final line search alpha, max atom move = 1 1.82674e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68296 | 0.68296 | 0.68296 | 0.0 | 85.64 Neigh | 0.028449 | 0.028449 | 0.028449 | 0.0 | 3.57 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 2.73 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.06344 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193965 -408.65444 -408.65444 156.33131 -300.79073 283.72396 486.06069 -408.65444 0 193981 -408.65541 -408.65541 -115.47777 14.570888 -159.5044 -201.49978 -408.65541 0 Loop time of 0.0395391 on 1 procs for 16 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 = -408.654436749 -408.655414863 -408.655414863 Force two-norm initial, final = 0.561089 0.220869 Force max component initial, final = 0.415704 0.172312 Final line search alpha, max atom move = 1.63629e-07 2.81952e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031726 | 0.031726 | 0.031726 | 0.0 | 80.24 Neigh | 0.0037761 | 0.0037761 | 0.0037761 | 0.0 | 9.55 Comm | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.10 Other | | 0.002778 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 193981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193981 -408.60439 -408.60439 73.727697 -284.09234 119.8738 385.40164 -408.60439 0 194000 -408.60623 -408.60623 -17.024554 -46.363576 -1.6748957 -3.0351894 -408.60623 0 194100 -408.60666 -408.60666 -0.072082008 0.15344424 0.1707401 -0.54043037 -408.60666 0 194200 -408.60666 -408.60666 0.15118094 1.3190436 0.096644626 -0.96214545 -408.60666 0 194300 -408.60666 -408.60666 -0.5897971 -0.27064415 -0.67494541 -0.82380173 -408.60666 0 194400 -408.60666 -408.60666 0.0029794791 0.0080755632 0.0098300655 -0.0089671913 -408.60666 0 194500 -408.60666 -408.60666 0.00041499039 0.0011228529 0.00016639971 -4.4281483e-05 -408.60666 0 194600 -408.60666 -408.60666 0.00012449051 0.00019217143 5.3428795e-05 0.0001278713 -408.60666 0 194700 -408.60666 -408.60666 -3.9401249e-06 -3.9456885e-06 -3.9564012e-06 -3.9182852e-06 -408.60666 0 194800 -408.60666 -408.60666 4.7330084e-09 4.9382344e-09 7.6766125e-09 1.5841783e-09 -408.60666 0 194852 -408.60666 -408.60666 4.6299735e-10 -3.3604545e-10 3.9321074e-11 1.6857164e-09 -408.60666 0 Loop time of 1.08209 on 1 procs for 871 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 = -408.604391858 -408.606663659 -408.606663659 Force two-norm initial, final = 0.452465 1.83201e-12 Force max component initial, final = 0.329682 1.44183e-12 Final line search alpha, max atom move = 1 1.44183e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94643 | 0.94643 | 0.94643 | 0.0 | 87.46 Neigh | 0.025609 | 0.025609 | 0.025609 | 0.0 | 2.37 Comm | 0.027906 | 0.027906 | 0.027906 | 0.0 | 2.58 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.08 Other | | 0.08105 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194852 -408.55633 -408.55633 186.93072 -269.85684 251.47286 579.17614 -408.55633 0 194861 -408.55707 -408.55707 -42.051077 97.051116 -38.132817 -185.07153 -408.55707 0 Loop time of 0.0386178 on 1 procs for 9 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.556333386 -408.557069242 -408.557069242 Force two-norm initial, final = 0.607625 0.193038 Force max component initial, final = 0.495475 0.158294 Final line search alpha, max atom move = 2.76859e-07 4.3825e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031153 | 0.031153 | 0.031153 | 0.0 | 80.67 Neigh | 0.0032601 | 0.0032601 | 0.0032601 | 0.0 | 8.44 Comm | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.002993 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194861 -408.51022 -408.51022 134.2041 -136.10946 179.59736 359.12439 -408.51022 0 194900 -408.51218 -408.51218 -13.830131 -73.006982 35.527996 -4.0114062 -408.51218 0 195000 -408.51238 -408.51238 -32.797406 -27.771958 -25.603157 -45.017104 -408.51238 0 195100 -408.51239 -408.51239 0.14379628 0.25638464 1.3827757 -1.2077715 -408.51239 0 195178 -408.51239 -408.51239 0.0038095109 -0.031437123 0.0040919989 0.038773657 -408.51239 0 Loop time of 0.449683 on 1 procs for 317 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 = -408.510217828 -408.51238675 -408.51238675 Force two-norm initial, final = 0.384201 7.3232e-05 Force max component initial, final = 0.30728 3.31755e-05 Final line search alpha, max atom move = 1 3.31755e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35383 | 0.35383 | 0.35383 | 0.0 | 78.68 Neigh | 0.049207 | 0.049207 | 0.049207 | 0.0 | 10.94 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.07 Other | | 0.03259 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 195178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195178 -408.47316 -408.47316 150.60807 -182.55597 171.96281 462.41735 -408.47316 0 195200 -408.47405 -408.47405 -67.801673 -47.168173 -55.373933 -100.86291 -408.47405 0 195300 -408.47412 -408.47412 -1.8483311 -2.4925431 -1.4008296 -1.6516208 -408.47412 0 195400 -408.47412 -408.47412 0.5707572 0.45175287 1.4302125 -0.16969381 -408.47412 0 195500 -408.47412 -408.47412 0.46374208 0.19638716 1.0772697 0.11756933 -408.47412 0 195600 -408.47412 -408.47412 0.14300611 -0.12730512 0.28546747 0.27085596 -408.47412 0 195675 -408.47412 -408.47412 -0.0049430551 -0.01944352 -0.0031153936 0.0077297484 -408.47412 0 Loop time of 0.677693 on 1 procs for 497 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 = -408.473158488 -408.474122246 -408.474122246 Force two-norm initial, final = 0.46607 1.84023e-05 Force max component initial, final = 0.395707 1.66432e-05 Final line search alpha, max atom move = 1 1.66432e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58433 | 0.58433 | 0.58433 | 0.0 | 86.22 Neigh | 0.030001 | 0.030001 | 0.030001 | 0.0 | 4.43 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.52 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.07 Other | | 0.04566 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 195675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195675 -408.44492 -408.44492 113.32329 -132.68459 125.60185 347.05262 -408.44492 0 195700 -408.4454 -408.4454 29.470156 62.649502 21.048338 4.7126279 -408.4454 0 195800 -408.44546 -408.44546 0.61382672 0.32156354 0.58652876 0.93338786 -408.44546 0 195900 -408.44546 -408.44546 -0.43644311 -0.3781981 -0.59555667 -0.33557457 -408.44546 0 196000 -408.44546 -408.44546 -0.045369688 -0.055067476 0.079068311 -0.1601099 -408.44546 0 196100 -408.44546 -408.44546 -0.00055314824 -0.00025508448 -0.0025615498 0.0011571895 -408.44546 0 196191 -408.44546 -408.44546 0.00021024986 0.00022375974 0.00022972927 0.00017726057 -408.44546 0 Loop time of 0.802962 on 1 procs for 516 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 = -408.444920411 -408.44546195 -408.44546195 Force two-norm initial, final = 0.347565 3.93374e-07 Force max component initial, final = 0.297023 1.96622e-07 Final line search alpha, max atom move = 1 1.96622e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64806 | 0.64806 | 0.64806 | 0.0 | 80.71 Neigh | 0.039987 | 0.039987 | 0.039987 | 0.0 | 4.98 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 2.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.07 Other | | 0.09633 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 196191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196191 -408.42764 -408.42764 69.919777 -78.795554 75.655911 212.89898 -408.42764 0 196200 -408.42779 -408.42779 76.977194 7.3468437 155.76717 67.817565 -408.42779 0 196300 -408.42784 -408.42784 1.0675068 0.50141611 -0.15612036 2.8572247 -408.42784 0 196400 -408.42784 -408.42784 0.43724136 0.62794149 0.91863176 -0.23484917 -408.42784 0 196500 -408.42784 -408.42784 0.031658865 0.078780427 0.050088252 -0.033892082 -408.42784 0 196600 -408.42784 -408.42784 0.01819399 0.029175935 0.010485756 0.014920278 -408.42784 0 196700 -408.42784 -408.42784 8.2217807e-07 -2.8678413e-07 1.629087e-06 1.1242314e-06 -408.42784 0 196800 -408.42784 -408.42784 1.9311202e-09 -8.577558e-09 7.330145e-09 7.0407736e-09 -408.42784 0 196823 -408.42784 -408.42784 -7.8950275e-09 -8.634597e-10 1.6471825e-08 -3.9293448e-08 -408.42784 0 Loop time of 0.712844 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.427638774 -408.427843043 -408.427843043 Force two-norm initial, final = 0.212101 3.80862e-11 Force max component initial, final = 0.182226 3.36312e-11 Final line search alpha, max atom move = 1 3.36312e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62033 | 0.62033 | 0.62033 | 0.0 | 87.02 Neigh | 0.013062 | 0.013062 | 0.013062 | 0.0 | 1.83 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 2.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05877 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 196823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196823 -408.42204 -408.42204 23.293397 -24.351597 24.926231 69.305556 -408.42204 0 196900 -408.42206 -408.42206 1.2575584 -0.091589704 1.3569639 2.5073011 -408.42206 0 197000 -408.42206 -408.42206 0.22902558 0.32355715 0.33509543 0.02842415 -408.42206 0 197100 -408.42206 -408.42206 0.33838798 0.2164207 0.10322584 0.69551741 -408.42206 0 197200 -408.42206 -408.42206 0.03061281 -0.20712077 -0.035926674 0.33488587 -408.42206 0 197300 -408.42206 -408.42206 8.2767349e-05 7.5343744e-05 0.00010387193 6.9086375e-05 -408.42206 0 197400 -408.42206 -408.42206 1.7173472e-06 4.0958591e-06 1.3977669e-06 -3.415843e-07 -408.42206 0 197432 -408.42206 -408.42206 4.7069349e-08 8.991534e-08 -2.893302e-08 8.0225726e-08 -408.42206 0 Loop time of 0.878668 on 1 procs for 609 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 = -408.422036084 -408.422057932 -408.422057932 Force two-norm initial, final = 0.0687877 1.28252e-10 Force max component initial, final = 0.0593242 7.69689e-11 Final line search alpha, max atom move = 1 7.69689e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74714 | 0.74714 | 0.74714 | 0.0 | 85.03 Neigh | 0.0042801 | 0.0042801 | 0.0042801 | 0.0 | 0.49 Comm | 0.03797 | 0.03797 | 0.03797 | 0.0 | 4.32 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.07 Other | | 0.08855 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 197432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197432 -408.42915 -408.42915 -29.047931 23.677034 -28.576836 -82.24399 -408.42915 0 197500 -408.42918 -408.42918 -1.0730468 -0.76219934 -1.4152466 -1.0416944 -408.42918 0 197600 -408.42918 -408.42918 -0.36018999 -0.23225331 -0.43099715 -0.41731951 -408.42918 0 197700 -408.42918 -408.42918 0.00039461511 -0.16959055 0.17210819 -0.0013337926 -408.42918 0 197800 -408.42918 -408.42918 -0.20370642 -0.27765196 -0.092271885 -0.24119541 -408.42918 0 197900 -408.42918 -408.42918 2.0625492e-05 4.3507203e-05 3.7196472e-05 -1.88272e-05 -408.42918 0 198000 -408.42918 -408.42918 -2.9566005e-06 -4.8753786e-06 -3.8791983e-06 -1.1522473e-07 -408.42918 0 198006 -408.42918 -408.42918 -4.7939233e-06 -4.5142693e-06 -5.2059706e-06 -4.6615302e-06 -408.42918 0 Loop time of 1.00057 on 1 procs for 574 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 = -408.429147383 -408.429175809 -408.429175809 Force two-norm initial, final = 0.0797623 7.50776e-09 Force max component initial, final = 0.0704007 4.45623e-09 Final line search alpha, max atom move = 1 4.45623e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86499 | 0.86499 | 0.86499 | 0.0 | 86.45 Neigh | 0.0069551 | 0.0069551 | 0.0069551 | 0.0 | 0.70 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 1.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.1092 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198006 -408.44718 -408.44718 -69.948701 81.47918 -75.055002 -216.27028 -408.44718 0 198100 -408.44739 -408.44739 -0.78781368 0.16432954 -2.5564011 0.028630481 -408.44739 0 198200 -408.44739 -408.44739 -0.57079247 -0.35766747 -0.46512871 -0.88958122 -408.44739 0 198300 -408.44739 -408.44739 -0.66343226 -0.87618205 -0.85570101 -0.25841371 -408.44739 0 198400 -408.44739 -408.44739 0.018231962 0.014141513 0.015636147 0.024918227 -408.44739 0 198500 -408.44739 -408.44739 -0.00032644086 -0.00080891122 -6.5343847e-05 -0.0001050675 -408.44739 0 198600 -408.44739 -408.44739 -1.3009224e-06 -6.1165777e-06 1.3927554e-06 8.2105503e-07 -408.44739 0 198700 -408.44739 -408.44739 3.5103681e-08 3.3542403e-08 3.8819646e-08 3.2948995e-08 -408.44739 0 198716 -408.44739 -408.44739 1.3226292e-09 8.3962868e-09 6.2077049e-09 -1.0636104e-08 -408.44739 0 Loop time of 1.25708 on 1 procs for 710 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 = -408.447176102 -408.447390618 -408.447390618 Force two-norm initial, final = 0.21528 1.40806e-11 Force max component initial, final = 0.185122 9.1046e-12 Final line search alpha, max atom move = 1 9.1046e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 79.88 Neigh | 0.08152 | 0.08152 | 0.08152 | 0.0 | 6.48 Comm | 0.050634 | 0.050634 | 0.050634 | 0.0 | 4.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.1198 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198716 -408.47606 -408.47606 -111.15717 131.81905 -122.23337 -343.05719 -408.47606 0 198800 -408.4766 -408.4766 -4.1965954 1.8813732 -3.118292 -11.352867 -408.4766 0 198900 -408.47661 -408.47661 -0.023836016 0.045396923 0.032999503 -0.14990447 -408.47661 0 199000 -408.47661 -408.47661 0.10761718 0.15413242 0.079385964 0.089333166 -408.47661 0 199100 -408.47661 -408.47661 0.00019333725 -0.0019160194 0.0029208334 -0.00042480224 -408.47661 0 199200 -408.47661 -408.47661 5.1454104e-07 3.3652856e-07 7.3562226e-07 4.714723e-07 -408.47661 0 199300 -408.47661 -408.47661 4.2513296e-08 -7.1832416e-08 1.1977785e-07 7.9594457e-08 -408.47661 0 199375 -408.47661 -408.47661 2.5105872e-09 6.3841612e-09 4.2183365e-09 -3.0707362e-09 -408.47661 0 Loop time of 1.24457 on 1 procs for 659 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 = -408.476056904 -408.476605297 -408.476605297 Force two-norm initial, final = 0.343102 7.31536e-12 Force max component initial, final = 0.293631 5.46321e-12 Final line search alpha, max atom move = 1 5.46321e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 85.71 Neigh | 0.043518 | 0.043518 | 0.043518 | 0.0 | 3.50 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 1.86 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.1103 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 199375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199375 -408.51498 -408.51498 -149.37159 176.73625 -165.60282 -459.2482 -408.51498 0 199400 -408.51586 -408.51586 -13.018165 -25.860317 -32.384557 19.190378 -408.51586 0 199500 -408.51595 -408.51595 -1.8702989 -2.0101308 2.3764908 -5.9772568 -408.51595 0 199600 -408.51596 -408.51596 -0.517955 -0.26899748 -0.95469546 -0.33017207 -408.51596 0 199700 -408.51596 -408.51596 -8.7341853e-06 -0.0005611107 -0.00070474373 0.0012396519 -408.51596 0 199750 -408.51596 -408.51596 5.6811768e-05 0.00021267903 -0.00011623288 7.3989157e-05 -408.51596 0 Loop time of 0.583145 on 1 procs for 375 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 = -408.514984964 -408.515956051 -408.515956051 Force two-norm initial, final = 0.459419 7.06483e-07 Force max component initial, final = 0.393043 1.81966e-07 Final line search alpha, max atom move = 1 1.81966e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49046 | 0.49046 | 0.49046 | 0.0 | 84.11 Neigh | 0.037094 | 0.037094 | 0.037094 | 0.0 | 6.36 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 2.57 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.07 Other | | 0.04011 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 199750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199750 -408.56053 -408.56053 -170.31346 220.15798 -205.60771 -525.49065 -408.56053 0 199800 -408.56182 -408.56182 -3.8687131 -4.0962057 -5.549113 -1.9608206 -408.56182 0 199900 -408.56186 -408.56186 0.8746628 0.14321407 1.1980669 1.2827074 -408.56186 0 200000 -408.56186 -408.56186 0.59337875 0.93836684 0.27559895 0.56617047 -408.56186 0 200100 -408.56186 -408.56186 0.40635759 0.12695677 0.64776368 0.44435232 -408.56186 0 200200 -408.56186 -408.56186 0.0024142175 0.10741139 -0.28129255 0.18112381 -408.56186 0 200300 -408.56186 -408.56186 0.15437833 0.17192436 0.17293541 0.11827522 -408.56186 0 200379 -408.56186 -408.56186 -0.034894463 -0.021220436 -0.03213587 -0.051327082 -408.56186 0 Loop time of 1.02578 on 1 procs for 629 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 = -408.560531361 -408.561863064 -408.561863064 Force two-norm initial, final = 0.536096 6.87536e-05 Force max component initial, final = 0.449677 4.39266e-05 Final line search alpha, max atom move = 1 4.39266e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85724 | 0.85724 | 0.85724 | 0.0 | 83.57 Neigh | 0.074073 | 0.074073 | 0.074073 | 0.0 | 7.22 Comm | 0.023715 | 0.023715 | 0.023715 | 0.0 | 2.31 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.06998 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 200379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200379 -408.61022 -408.61022 -183.64201 251.03562 -238.57341 -563.38822 -408.61022 0 200400 -408.61157 -408.61157 -9.4729781 -37.903982 -14.129078 23.614126 -408.61157 0 200500 -408.61177 -408.61177 0.24994999 0.90420025 1.4564485 -1.6107988 -408.61177 0 200600 -408.61177 -408.61177 -1.19998 -0.54407417 -0.65806973 -2.397796 -408.61177 0 200700 -408.61177 -408.61177 -0.32746608 -0.5855257 -0.24902389 -0.14784864 -408.61177 0 200800 -408.61178 -408.61178 0.021683736 0.024471496 -0.031959185 0.072538899 -408.61178 0 200900 -408.61178 -408.61178 0.13608841 0.084331092 0.15137966 0.17255448 -408.61178 0 201000 -408.61178 -408.61178 0.015014185 -0.14898262 0.07071994 0.12330524 -408.61178 0 201100 -408.61178 -408.61178 -0.055914223 0.028467377 -0.13423015 -0.061979895 -408.61178 0 201200 -408.61178 -408.61178 -9.1601387e-06 -6.9243843e-05 -3.240122e-05 7.4164646e-05 -408.61178 0 201300 -408.61178 -408.61178 -1.5938373e-06 -4.652416e-07 -2.7671414e-06 -1.549129e-06 -408.61178 0 201338 -408.61178 -408.61178 -9.0841471e-07 -1.2242858e-06 -7.1671374e-07 -7.842446e-07 -408.61178 0 Loop time of 2.30757 on 1 procs for 959 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 = -408.610222592 -408.611775049 -408.611775049 Force two-norm initial, final = 0.584658 1.3916e-09 Force max component initial, final = 0.482036 1.04707e-09 Final line search alpha, max atom move = 1 1.04707e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.002 | 2.002 | 2.002 | 0.0 | 86.76 Neigh | 0.04647 | 0.04647 | 0.04647 | 0.0 | 2.01 Comm | 0.062706 | 0.062706 | 0.062706 | 0.0 | 2.72 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.04 Other | | 0.1951 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 201338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201338 -408.6583 -408.6583 -172.48095 281.14248 -258.8698 -539.71553 -408.6583 0 201400 -408.65973 -408.65973 -16.363768 -59.770264 6.25417 4.4247914 -408.65973 0 201500 -408.65977 -408.65977 0.8010001 0.83635834 1.2429921 0.32364985 -408.65977 0 201600 -408.65977 -408.65977 1.1965231 0.99919529 -0.96717827 3.5575523 -408.65977 0 201700 -408.65977 -408.65977 14.619421 14.052478 9.1163342 20.689452 -408.65977 0 201800 -408.65977 -408.65977 -0.024501001 0.068122158 0.050082211 -0.19170737 -408.65977 0 201900 -408.65977 -408.65977 0.091967138 0.12159938 0.067551983 0.086750045 -408.65977 0 202000 -408.65977 -408.65977 -0.0031841951 -0.018498059 -0.0034292092 0.012374683 -408.65977 0 202100 -408.65977 -408.65977 3.2905635e-05 0.00030977579 0.00083419566 -0.0010452545 -408.65977 0 202200 -408.65977 -408.65977 3.1570379e-07 1.7017105e-07 4.7536482e-07 3.0157548e-07 -408.65977 0 202300 -408.65977 -408.65977 3.1400485e-10 5.4274686e-10 8.011381e-11 3.1915387e-10 -408.65977 0 202314 -408.65977 -408.65977 -1.4794721e-11 1.2844232e-09 7.1319154e-10 -2.0419989e-09 -408.65977 0 Loop time of 1.29699 on 1 procs for 976 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 = -408.658295985 -408.659769233 -408.659769233 Force two-norm initial, final = 0.583557 2.6262e-12 Force max component initial, final = 0.46171 1.74709e-12 Final line search alpha, max atom move = 1 1.74709e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 87.78 Neigh | 0.027758 | 0.027758 | 0.027758 | 0.0 | 2.14 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 2.50 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.08 Other | | 0.09711 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 202314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202314 -408.70006 -408.70006 -148.47959 284.6667 -269.71875 -460.38672 -408.70006 0 202400 -408.70115 -408.70115 -2.9030102 -13.895821 -0.10477994 5.2915703 -408.70115 0 202500 -408.70115 -408.70115 2.7388042 2.7960182 2.2762783 3.1441162 -408.70115 0 202600 -408.70115 -408.70115 0.5336865 0.57081226 0.85969478 0.17055246 -408.70115 0 202700 -408.70115 -408.70115 0.00057722938 -0.00018604123 -0.0013255524 0.0032432818 -408.70115 0 202736 -408.70115 -408.70115 4.3643903e-05 4.2253936e-05 0.00010939008 -2.071231e-05 -408.70115 0 Loop time of 0.645014 on 1 procs for 422 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 = -408.70005623 -408.701154449 -408.701154449 Force two-norm initial, final = 0.531592 1.06795e-06 Force max component initial, final = 0.39379 2.26288e-07 Final line search alpha, max atom move = 1 2.26288e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55703 | 0.55703 | 0.55703 | 0.0 | 86.36 Neigh | 0.031121 | 0.031121 | 0.031121 | 0.0 | 4.82 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 2.36 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.06 Other | | 0.04117 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 202736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202736 -408.72798 -408.72798 -96.705813 278.43384 -262.21877 -306.33251 -408.72798 0 202800 -408.72849 -408.72849 -8.7387649 -33.533065 -3.4017415 10.718512 -408.72849 0 202900 -408.7285 -408.7285 -0.48091253 -0.45882405 -0.96290479 -0.021008739 -408.7285 0 203000 -408.7285 -408.7285 -0.0018708427 -0.047742146 -0.00038172187 0.04251134 -408.7285 0 203100 -408.7285 -408.7285 0.00033803985 0.00048868013 0.0001889808 0.00033645862 -408.7285 0 203171 -408.7285 -408.7285 -6.4012091e-08 -6.235816e-08 -6.7307497e-08 -6.2370616e-08 -408.7285 0 Loop time of 0.707333 on 1 procs for 435 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 = -408.727976055 -408.728497585 -408.728497585 Force two-norm initial, final = 0.427062 1.01511e-10 Force max component initial, final = 0.261989 5.75719e-11 Final line search alpha, max atom move = 1 5.75719e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59227 | 0.59227 | 0.59227 | 0.0 | 83.73 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 2.68 Comm | 0.030886 | 0.030886 | 0.030886 | 0.0 | 4.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.06 Other | | 0.0647 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 203171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203171 -408.73592 -408.73592 -25.548441 247.94329 -237.68935 -86.899259 -408.73592 0 203200 -408.736 -408.736 -10.83544 0.94529119 -18.470726 -14.980883 -408.736 0 203300 -408.736 -408.736 0.21548107 0.6189327 0.051038072 -0.02352757 -408.736 0 203400 -408.736 -408.736 0.0033665683 -0.014563385 0.0061046044 0.018558486 -408.736 0 203500 -408.736 -408.736 0.00087611271 -0.0034610516 0.0042849701 0.0018044197 -408.736 0 203522 -408.736 -408.736 0.0037700719 0.0060387716 0.0013370997 0.0039343444 -408.736 0 Loop time of 0.432369 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.735916698 -408.73599923 -408.73599923 Force two-norm initial, final = 0.303857 9.36522e-06 Force max component initial, final = 0.212036 5.16293e-06 Final line search alpha, max atom move = 1 5.16293e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37944 | 0.37944 | 0.37944 | 0.0 | 87.76 Neigh | 0.0028107 | 0.0028107 | 0.0028107 | 0.0 | 0.65 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 2.75 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.08 Other | | 0.03779 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203522 -408.71877 -408.71877 65.001348 199.23157 -193.42926 189.20173 -408.71877 0 203600 -408.71896 -408.71896 -0.79168773 -0.4865428 -0.72940637 -1.159114 -408.71896 0 203700 -408.71897 -408.71897 -0.4421029 -0.32067307 -0.72805408 -0.27758154 -408.71897 0 203800 -408.71897 -408.71897 0.20439111 -0.03689889 0.15847338 0.49159885 -408.71897 0 203900 -408.71897 -408.71897 0.0022195298 -0.041632615 -0.0312831 0.079574304 -408.71897 0 204000 -408.71897 -408.71897 0.00035793108 0.00041359174 0.00027926157 0.00038093992 -408.71897 0 204100 -408.71897 -408.71897 3.6605538e-05 2.6834146e-05 2.9073812e-05 5.3908655e-05 -408.71897 0 204200 -408.71897 -408.71897 6.7776639e-08 1.6528088e-07 -6.0760286e-08 9.8809325e-08 -408.71897 0 204237 -408.71897 -408.71897 -7.8451558e-09 1.1142024e-07 -1.5348208e-07 1.8526376e-08 -408.71897 0 Loop time of 1.45176 on 1 procs for 715 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 = -408.718770897 -408.718965084 -408.718965084 Force two-norm initial, final = 0.291774 1.64195e-10 Force max component initial, final = 0.170375 1.31282e-10 Final line search alpha, max atom move = 1 1.31282e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 87.36 Neigh | 0.022052 | 0.022052 | 0.022052 | 0.0 | 1.52 Comm | 0.055974 | 0.055974 | 0.055974 | 0.0 | 3.86 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.1045 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 204237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204237 -408.67595 -408.67595 158.4502 133.43073 -142.52016 484.44002 -408.67595 0 204300 -408.67703 -408.67703 -36.345477 -18.905524 -52.348589 -37.782319 -408.67703 0 204400 -408.67705 -408.67705 -0.95878146 -1.2788591 -0.54842837 -1.0490569 -408.67705 0 204500 -408.67705 -408.67705 0.093066941 0.099529728 0.073323234 0.10634786 -408.67705 0 204600 -408.67705 -408.67705 0.00021167964 0.00010326292 0.00017819077 0.00035358522 -408.67705 0 204700 -408.67705 -408.67705 -5.1290473e-07 -9.5823356e-07 -4.146632e-08 -5.3901431e-07 -408.67705 0 204776 -408.67705 -408.67705 -1.3226331e-09 2.1971638e-09 6.457041e-10 -6.8107673e-09 -408.67705 0 Loop time of 1.24451 on 1 procs for 539 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 = -408.675952932 -408.677047606 -408.677047606 Force two-norm initial, final = 0.464995 1.0922e-11 Force max component initial, final = 0.414295 5.82393e-12 Final line search alpha, max atom move = 1 5.82393e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1049 | 1.1049 | 1.1049 | 0.0 | 88.78 Neigh | 0.017122 | 0.017122 | 0.017122 | 0.0 | 1.38 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 2.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.08988 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 204776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204776 -408.61072 -408.61072 243.86245 60.183631 -84.669559 756.07329 -408.61072 0 204800 -408.61305 -408.61305 -0.79192762 68.423552 -9.2943926 -61.504942 -408.61305 0 204900 -408.61331 -408.61331 -1.5022086 4.8963463 1.7550496 -11.158022 -408.61331 0 205000 -408.61331 -408.61331 -0.30980909 -0.60510831 -0.45490821 0.13058924 -408.61331 0 205100 -408.61331 -408.61331 -0.084419208 -0.14083556 0.20261894 -0.315041 -408.61331 0 205200 -408.61331 -408.61331 -0.0064719014 -0.0070159132 0.0011832154 -0.013583006 -408.61331 0 205300 -408.61331 -408.61331 -0.0034049896 -0.002953448 -0.00094757894 -0.0063139418 -408.61331 0 205400 -408.61331 -408.61331 -1.4524071e-05 -6.1315728e-06 -1.2888241e-05 -2.4552401e-05 -408.61331 0 205500 -408.61331 -408.61331 4.1671625e-09 -2.8192324e-07 1.2670302e-07 1.6772171e-07 -408.61331 0 205594 -408.61331 -408.61331 6.7017851e-09 1.7679162e-08 -4.0683775e-09 6.4945705e-09 -408.61331 0 Loop time of 1.20174 on 1 procs for 818 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 = -408.610715745 -408.613309117 -408.613309117 Force two-norm initial, final = 0.683168 2.4557e-11 Force max component initial, final = 0.646675 1.51253e-11 Final line search alpha, max atom move = 1 1.51253e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 85.62 Neigh | 0.031256 | 0.031256 | 0.031256 | 0.0 | 2.60 Comm | 0.031072 | 0.031072 | 0.031072 | 0.0 | 2.59 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.08 Other | | 0.1094 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205594 -408.52908 -408.52908 312.30927 -8.4800533 -30.386646 975.79452 -408.52908 0 205600 -408.53194 -408.53194 1.567768 -39.458498 -63.018142 107.17994 -408.53194 0 205700 -408.53326 -408.53326 6.0067483 -2.2261039 6.1619701 14.084379 -408.53326 0 205800 -408.53328 -408.53328 1.0508351 -0.16257926 0.98908398 2.3260005 -408.53328 0 205900 -408.53328 -408.53328 0.051936044 -0.10221103 0.081605982 0.17641318 -408.53328 0 206000 -408.53328 -408.53328 -0.0023858657 -0.00044751492 -0.0059329655 -0.0007771167 -408.53328 0 206100 -408.53328 -408.53328 -0.00058921304 0.00078836181 -0.0022739669 -0.00028203401 -408.53328 0 206200 -408.53328 -408.53328 -2.8136984e-06 -2.5877408e-06 -3.2602703e-06 -2.5930842e-06 -408.53328 0 206223 -408.53328 -408.53328 1.257896e-07 3.3954486e-07 3.9513818e-07 -3.5731425e-07 -408.53328 0 Loop time of 1.00135 on 1 procs for 629 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 = -408.529080164 -408.533277053 -408.533277053 Force two-norm initial, final = 0.874136 8.24594e-10 Force max component initial, final = 0.834761 3.38123e-10 Final line search alpha, max atom move = 1 3.38123e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83126 | 0.83126 | 0.83126 | 0.0 | 83.01 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 3.57 Comm | 0.041374 | 0.041374 | 0.041374 | 0.0 | 4.13 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.07 Other | | 0.09201 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 206223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206223 -408.43794 -408.43794 359.63398 -64.402979 14.272474 1129.0324 -408.43794 0 206300 -408.44327 -408.44327 -23.760111 -43.519554 23.00765 -50.76843 -408.44327 0 206400 -408.44335 -408.44335 0.020981124 -0.11289001 0.12686778 0.048965606 -408.44335 0 206500 -408.44335 -408.44335 -0.21105724 -0.18829764 -0.0060879616 -0.43878613 -408.44335 0 206600 -408.44335 -408.44335 0.24851343 0.33517254 0.16650521 0.24386253 -408.44335 0 206700 -408.44335 -408.44335 -6.7929445e-05 -0.0028434859 0.0012338569 0.0014058406 -408.44335 0 206800 -408.44335 -408.44335 5.0515812e-07 -2.0649594e-06 1.3608242e-06 2.2196096e-06 -408.44335 0 206880 -408.44335 -408.44335 -2.1048435e-08 3.8071287e-08 8.3169475e-08 -1.8438607e-07 -408.44335 0 Loop time of 0.8968 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 = -408.437935407 -408.443346635 -408.443346635 Force two-norm initial, final = 1.01117 1.76768e-10 Force max component initial, final = 0.966093 1.57743e-10 Final line search alpha, max atom move = 1 1.57743e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75243 | 0.75243 | 0.75243 | 0.0 | 83.90 Neigh | 0.041989 | 0.041989 | 0.041989 | 0.0 | 4.68 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 2.89 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.08 Other | | 0.0756 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 206880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206880 -408.34501 -408.34501 376.43133 -101.89037 46.471745 1184.7126 -408.34501 0 206900 -408.34988 -408.34988 -312.189 -396.07431 -235.25435 -305.23833 -408.34988 0 207000 -408.35051 -408.35051 -16.848606 -9.9237047 -13.725045 -26.89707 -408.35051 0 207100 -408.35052 -408.35052 0.69304038 2.2838859 3.7554575 -3.9602223 -408.35052 0 207200 -408.35052 -408.35052 -0.071506667 -0.093406699 0.011698777 -0.13281208 -408.35052 0 207300 -408.35052 -408.35052 0.039595551 0.38509167 -0.24749298 -0.018812044 -408.35052 0 207400 -408.35052 -408.35052 -6.8492059e-06 -1.3881756e-05 1.7668109e-05 -2.4333971e-05 -408.35052 0 207500 -408.35052 -408.35052 -7.7196945e-06 9.7809704e-06 -1.8657318e-05 -1.4282736e-05 -408.35052 0 207537 -408.35052 -408.35052 4.8458112e-08 3.0794862e-07 5.7076846e-07 -7.3334275e-07 -408.35052 0 Loop time of 1.02058 on 1 procs for 657 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 = -408.345013995 -408.350515453 -408.350515453 Force two-norm initial, final = 1.06345 8.62822e-10 Force max component initial, final = 1.01404 6.27577e-10 Final line search alpha, max atom move = 1 6.27577e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84495 | 0.84495 | 0.84495 | 0.0 | 82.79 Neigh | 0.055931 | 0.055931 | 0.055931 | 0.0 | 5.48 Comm | 0.027042 | 0.027042 | 0.027042 | 0.0 | 2.65 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.07 Other | | 0.09174 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 207537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207537 -408.25554 -408.25554 369.17935 -129.8545 65.936237 1171.4563 -408.25554 0 207600 -408.26105 -408.26105 -2.805698 -3.9657456 3.4313898 -7.8827383 -408.26105 0 207700 -408.2612 -408.2612 -0.055717385 2.7213191 -0.010579212 -2.877892 -408.2612 0 207800 -408.2612 -408.2612 0.3578077 0.34949865 0.36099168 0.36293275 -408.2612 0 207896 -408.2612 -408.2612 0.0006849723 0.00089931135 0.0011044926 5.1112916e-05 -408.2612 0 Loop time of 0.487375 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.255536042 -408.261197973 -408.261197973 Force two-norm initial, final = 1.05407 2.30605e-06 Force max component initial, final = 1.00302 9.45949e-07 Final line search alpha, max atom move = 1 9.45949e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39355 | 0.39355 | 0.39355 | 0.0 | 80.75 Neigh | 0.039816 | 0.039816 | 0.039816 | 0.0 | 8.17 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 3.03 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Other | | 0.03878 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 207896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207896 -408.17358 -408.17358 346.93811 -137.83498 74.925047 1103.7243 -408.17358 0 207900 -408.17473 -408.17473 -520.63534 -859.44152 -1183.8791 481.41461 -408.17473 0 208000 -408.17852 -408.17852 6.4417172 -0.67609306 -6.4849737 26.486218 -408.17852 0 208100 -408.17854 -408.17854 -0.93818712 0.74755533 -0.88897855 -2.6731381 -408.17854 0 208200 -408.17854 -408.17854 -0.88423519 -2.2639723 -0.55831347 0.16958016 -408.17854 0 208300 -408.17854 -408.17854 0.032307229 0.016700579 0.05494835 0.025272759 -408.17854 0 208400 -408.17854 -408.17854 0.046249561 0.034405137 0.050085851 0.054257697 -408.17854 0 208500 -408.17854 -408.17854 1.4221589e-05 -0.00026989433 0.00060312025 -0.00029056116 -408.17854 0 208517 -408.17854 -408.17854 -5.0896711e-06 2.9584125e-05 1.0557784e-05 -5.5410922e-05 -408.17854 0 Loop time of 1.23988 on 1 procs for 621 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 = -408.173576631 -408.178540616 -408.178540616 Force two-norm initial, final = 0.994573 1.77552e-07 Force max component initial, final = 0.945338 4.74529e-08 Final line search alpha, max atom move = 1 4.74529e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 85.58 Neigh | 0.051893 | 0.051893 | 0.051893 | 0.0 | 4.19 Comm | 0.055804 | 0.055804 | 0.055804 | 0.0 | 4.50 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.07025 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208517 -408.10109 -408.10109 312.58389 -130.98146 75.566635 993.16648 -408.10109 0 208538 -408.1045 -408.1045 -269.23819 -160.13241 -48.852877 -598.72929 -408.1045 0 Loop time of 0.0605319 on 1 procs for 21 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.101091873 -408.10450411 -408.10450411 Force two-norm initial, final = 0.895616 0.534161 Force max component initial, final = 0.85092 0.512855 Final line search alpha, max atom move = 4.52012e-08 2.31817e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044309 | 0.044309 | 0.044309 | 0.0 | 73.20 Neigh | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 16.00 Comm | 0.0020864 | 0.0020864 | 0.0020864 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.07 Other | | 0.004407 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208538 -408.03698 -408.03698 8.0842536 -280.73468 25.142397 279.84504 -408.03698 0 208600 -408.04169 -408.04169 -20.934249 -46.394485 -27.691044 11.282782 -408.04169 0 208700 -408.04194 -408.04194 0.97168551 0.90979467 1.4928022 0.51245963 -408.04194 0 208800 -408.04194 -408.04194 0.27336179 0.92381873 0.18786305 -0.29159641 -408.04194 0 208900 -408.04194 -408.04194 3.0412576 2.4329433 3.0047899 3.6860394 -408.04194 0 209000 -408.04194 -408.04194 -0.016584661 -0.0066802717 0.27544611 -0.31851982 -408.04194 0 209100 -408.04194 -408.04194 0.064877259 0.1712689 -0.16305721 0.18642008 -408.04194 0 209200 -408.04194 -408.04194 0.34132424 0.30492849 0.39470581 0.3243384 -408.04194 0 209300 -408.04194 -408.04194 0.37952681 0.19055176 0.38329998 0.5647287 -408.04194 0 209400 -408.04194 -408.04194 -0.0069679305 -0.0085985899 -0.0020224205 -0.010282781 -408.04194 0 209500 -408.04194 -408.04194 0.00035131566 -0.00069621548 0.00068781342 0.0010623491 -408.04194 0 209600 -408.04194 -408.04194 -9.4852798e-06 -2.1352592e-05 1.4343595e-06 -8.5376067e-06 -408.04194 0 209700 -408.04194 -408.04194 -4.4139863e-09 -5.5172335e-09 -4.167557e-09 -3.5571685e-09 -408.04194 0 209752 -408.04194 -408.04194 1.7171883e-09 2.3102869e-09 -2.7564172e-10 3.1169197e-09 -408.04194 0 Loop time of 1.75639 on 1 procs for 1214 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.036983298 -408.041940363 -408.041940363 Force two-norm initial, final = 0.420926 4.00398e-12 Force max component initial, final = 0.240641 2.67188e-12 Final line search alpha, max atom move = 1 2.67188e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 83.83 Neigh | 0.045907 | 0.045907 | 0.045907 | 0.0 | 2.61 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 2.55 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.07 Other | | 0.1917 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 209752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209752 -407.98962 -407.98962 217.98556 -99.913187 60.905862 692.96399 -407.98962 0 209800 -407.99145 -407.99145 -11.802569 -3.660353 -41.520412 9.7730586 -407.99145 0 209900 -407.99155 -407.99155 -5.557267 -4.8466634 -9.0616763 -2.7634612 -407.99155 0 210000 -407.99156 -407.99156 -0.75216631 -0.35566622 -1.0814225 -0.81941025 -407.99156 0 210100 -407.99156 -407.99156 -0.052410129 -0.1126951 -0.18241009 0.1378748 -407.99156 0 210200 -407.99156 -407.99156 -0.027397313 0.032611725 -0.16433211 0.049528448 -407.99156 0 210300 -407.99156 -407.99156 -0.00039754089 -0.0010430346 -0.00010084904 -4.8739015e-05 -407.99156 0 210400 -407.99156 -407.99156 1.4076969e-06 5.5336539e-06 -2.493506e-06 1.1829429e-06 -407.99156 0 210500 -407.99156 -407.99156 1.0706205e-07 1.0105059e-07 3.7669719e-08 1.8246585e-07 -407.99156 0 210572 -407.99156 -407.99156 -2.9591694e-09 2.0171324e-09 -3.5160973e-09 -7.3785434e-09 -407.99156 0 Loop time of 1.10132 on 1 procs for 820 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 = -407.989615047 -407.991555273 -407.991555273 Force two-norm initial, final = 0.625829 8.94788e-12 Force max component initial, final = 0.594052 6.32496e-12 Final line search alpha, max atom move = 1 6.32496e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94858 | 0.94858 | 0.94858 | 0.0 | 86.13 Neigh | 0.021188 | 0.021188 | 0.021188 | 0.0 | 1.92 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 2.36 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.07 Other | | 0.1046 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210572 -407.95271 -407.95271 163.53814 -77.694767 45.830507 522.47867 -407.95271 0 210600 -407.95374 -407.95374 0.4189566 -8.9996975 10.836706 -0.58013875 -407.95374 0 210700 -407.95381 -407.95381 4.4115691 5.0178406 4.8034543 3.4134122 -407.95381 0 210800 -407.95382 -407.95382 1.2452481 1.0075266 1.3612381 1.3669797 -407.95382 0 210900 -407.95382 -407.95382 0.21283807 0.50413731 0.50254891 -0.368172 -407.95382 0 211000 -407.95382 -407.95382 0.0037142083 -0.05008955 -0.0085747821 0.069806957 -407.95382 0 211100 -407.95382 -407.95382 0.0011930268 0.001943174 0.0016129213 2.2985225e-05 -407.95382 0 211200 -407.95382 -407.95382 2.7544296e-06 -2.0306631e-05 4.6511079e-05 -1.794116e-05 -407.95382 0 211300 -407.95382 -407.95382 1.440739e-07 2.893635e-06 2.5686141e-06 -5.0300273e-06 -407.95382 0 211383 -407.95382 -407.95382 9.5300893e-09 8.618321e-09 6.0229714e-09 1.3948976e-08 -407.95382 0 Loop time of 1.08468 on 1 procs for 811 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 = -407.952712289 -407.953819732 -407.953819732 Force two-norm initial, final = 0.471977 1.67845e-11 Force max component initial, final = 0.448001 1.19601e-11 Final line search alpha, max atom move = 1 1.19601e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90559 | 0.90559 | 0.90559 | 0.0 | 83.49 Neigh | 0.055119 | 0.055119 | 0.055119 | 0.0 | 5.08 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 2.69 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.09388 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 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 : 211383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211383 -407.92824 -407.92824 108.79322 -51.838081 31.019341 347.19841 -407.92824 0 211400 -407.92867 -407.92867 -93.73044 -79.809493 -180.20201 -21.179815 -407.92867 0 211500 -407.92873 -407.92873 -4.4546968 0.48972506 -4.22002 -9.6337954 -407.92873 0 211600 -407.92873 -407.92873 -0.99642571 -0.65470745 -3.0459371 0.71136737 -407.92873 0 211700 -407.92873 -407.92873 -0.84488813 -1.4487838 -0.82639512 -0.25948547 -407.92873 0 211800 -407.92873 -407.92873 0.012690694 0.075403242 -0.049235173 0.011904013 -407.92873 0 211842 -407.92873 -407.92873 0.096841537 0.053007204 0.11521087 0.12230654 -407.92873 0 Loop time of 0.608244 on 1 procs for 459 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 = -407.928240842 -407.928732942 -407.928732942 Force two-norm initial, final = 0.313623 0.000156979 Force max component initial, final = 0.297757 0.000104887 Final line search alpha, max atom move = 1 0.000104887 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49559 | 0.49559 | 0.49559 | 0.0 | 81.48 Neigh | 0.050749 | 0.050749 | 0.050749 | 0.0 | 8.34 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 2.58 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.07 Other | | 0.04564 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 211842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211842 -407.91589 -407.91589 55.872276 -23.012829 17.172903 173.45675 -407.91589 0 211900 -407.91601 -407.91601 -9.3647278 -41.919042 3.6500476 10.174811 -407.91601 0 212000 -407.91602 -407.91602 0.03994495 0.16663718 0.030641144 -0.077443474 -407.91602 0 212100 -407.91602 -407.91602 -0.0017983122 -0.0088103273 -0.021031957 0.024447348 -407.91602 0 212200 -407.91602 -407.91602 -6.1203251e-08 1.181991e-06 -2.289808e-06 9.2420723e-07 -407.91602 0 212300 -407.91602 -407.91602 -5.6110736e-09 -7.2616997e-09 -2.8671433e-09 -6.7043777e-09 -407.91602 0 212311 -407.91602 -407.91602 3.8788627e-09 8.2172763e-09 -2.6292635e-09 6.0485752e-09 -407.91602 0 Loop time of 1.09873 on 1 procs for 469 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 = -407.915893554 -407.916015027 -407.916015027 Force two-norm initial, final = 0.156301 9.55317e-12 Force max component initial, final = 0.148773 7.0485e-12 Final line search alpha, max atom move = 1 7.0485e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92339 | 0.92339 | 0.92339 | 0.0 | 84.04 Neigh | 0.048205 | 0.048205 | 0.048205 | 0.0 | 4.39 Comm | 0.036822 | 0.036822 | 0.036822 | 0.0 | 3.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.04 Other | | 0.08971 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 212311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212311 -407.91643 -407.91643 -1.6720082 1.6365996 -0.97622072 -5.6764034 -407.91643 0 212400 -407.91643 -407.91643 0.027690601 0.076316122 0.067794598 -0.061038916 -407.91643 0 212500 -407.91643 -407.91643 0.018227949 0.013692797 -0.018460263 0.059451313 -407.91643 0 212600 -407.91643 -407.91643 9.7197508e-05 -0.0035523821 0.0087416835 -0.0048977089 -407.91643 0 212700 -407.91643 -407.91643 0.0013576339 0.00095973956 0.0013364775 0.0017766846 -407.91643 0 212800 -407.91643 -407.91643 -4.38499e-09 1.0436263e-07 8.4233362e-08 -2.0175096e-07 -407.91643 0 212900 -407.91643 -407.91643 3.859391e-09 1.6294073e-08 -1.6267667e-08 1.1551767e-08 -407.91643 0 212936 -407.91643 -407.91643 1.6573173e-08 8.5352049e-09 9.6994125e-09 3.14849e-08 -407.91643 0 Loop time of 1.23262 on 1 procs for 625 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 = -407.916430403 -407.916430545 -407.916430545 Force two-norm initial, final = 0.00532532 2.93414e-11 Force max component initial, final = 0.00486893 2.70061e-11 Final line search alpha, max atom move = 1 2.70061e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029679 | 0.029679 | 0.029679 | 0.0 | 2.41 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.1179 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 212936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212936 -407.92907 -407.92907 -53.457252 28.15043 -13.297861 -175.22433 -407.92907 0 213000 -407.92978 -407.92978 4.2221449 10.884213 8.1152164 -6.3329943 -407.92978 0 213100 -407.92979 -407.92979 -0.48074105 -0.59412698 0.23315112 -1.0812473 -407.92979 0 213200 -407.92979 -407.92979 -0.092089673 -0.047547966 -0.10067176 -0.12804929 -407.92979 0 213300 -407.92979 -407.92979 -0.002017365 -0.0025304718 0.029975912 -0.033497535 -407.92979 0 213400 -407.92979 -407.92979 -1.2026861e-05 3.5069351e-05 -8.3766535e-05 1.26166e-05 -407.92979 0 213500 -407.92979 -407.92979 -4.6798672e-09 -1.295792e-08 -1.3856724e-08 1.2775042e-08 -407.92979 0 213531 -407.92979 -407.92979 2.2687726e-08 -2.0672575e-08 6.8627875e-08 2.0107876e-08 -407.92979 0 Loop time of 0.849457 on 1 procs for 595 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 = -407.929074641 -407.929785206 -407.929785206 Force two-norm initial, final = 0.158502 6.55031e-11 Force max component initial, final = 0.150298 5.88621e-11 Final line search alpha, max atom move = 1 5.88621e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7282 | 0.7282 | 0.7282 | 0.0 | 85.73 Neigh | 0.01978 | 0.01978 | 0.01978 | 0.0 | 2.33 Comm | 0.032711 | 0.032711 | 0.032711 | 0.0 | 3.85 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.06795 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213531 -407.95517 -407.95517 -108.67306 52.598421 -31.953321 -346.66429 -407.95517 0 213600 -407.95567 -407.95567 -6.0535926 -7.888708 -7.2729815 -2.9990882 -407.95567 0 213700 -407.95568 -407.95568 -3.0974922 -1.7166532 -1.3925156 -6.1833079 -407.95568 0 213800 -407.95568 -407.95568 -2.5546825 -1.2410751 -3.9293425 -2.4936299 -407.95568 0 213900 -407.95569 -407.95569 3.5818809 0.40251602 6.2864116 4.056715 -407.95569 0 214000 -407.95569 -407.95569 0.36170428 0.57443533 0.30057454 0.21010296 -407.95569 0 214100 -407.95569 -407.95569 0.46159905 0.14829974 0.72000893 0.51648849 -407.95569 0 214200 -407.95569 -407.95569 0.089525165 0.17435138 0.035101917 0.059122193 -407.95569 0 214300 -407.95569 -407.95569 0.00093071497 0.0033085186 0.0015502832 -0.0020666568 -407.95569 0 214380 -407.95569 -407.95569 -6.8707888e-06 -2.4900442e-05 -4.6352586e-05 5.0640662e-05 -407.95569 0 Loop time of 1.34972 on 1 procs for 849 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.955172941 -407.955686241 -407.955686241 Force two-norm initial, final = 0.313279 7.41295e-08 Force max component initial, final = 0.297332 4.34354e-08 Final line search alpha, max atom move = 1 4.34354e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 87.76 Neigh | 0.022141 | 0.022141 | 0.022141 | 0.0 | 1.64 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 2.38 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.07 Other | | 0.1098 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 214380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214380 -407.99353 -407.99353 -161.92671 70.962531 -45.770073 -510.97259 -407.99353 0 214400 -407.9945 -407.9945 7.8043614 16.320193 1.0415725 6.0513183 -407.9945 0 214500 -407.99465 -407.99465 -0.10454285 -0.73958972 -5.3422666 5.7682277 -407.99465 0 214600 -407.99465 -407.99465 0.028608327 0.00049342716 0.049560347 0.035771207 -407.99465 0 214700 -407.99465 -407.99465 -0.002350955 0.013775839 0.0057967354 -0.026625439 -407.99465 0 214800 -407.99465 -407.99465 -6.2680479e-06 -0.00027511389 -0.00065006573 0.00090637547 -407.99465 0 214900 -407.99465 -407.99465 -4.1871016e-08 -3.4678136e-07 -7.5095783e-07 9.7212614e-07 -407.99465 0 214978 -407.99465 -407.99465 3.1036467e-08 4.5833615e-08 2.2311486e-08 2.4964301e-08 -407.99465 0 Loop time of 1.09367 on 1 procs for 598 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.993528056 -407.994652387 -407.994652387 Force two-norm initial, final = 0.460806 4.95141e-11 Force max component initial, final = 0.438206 3.92968e-11 Final line search alpha, max atom move = 1 3.92968e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94534 | 0.94534 | 0.94534 | 0.0 | 86.44 Neigh | 0.033152 | 0.033152 | 0.033152 | 0.0 | 3.03 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 2.02 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.09227 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 214978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214978 -408.04396 -408.04396 -208.61606 92.898153 -59.317863 -659.42847 -408.04396 0 215000 -408.04563 -408.04563 132.93602 78.442434 208.4674 111.89823 -408.04563 0 215100 -408.04587 -408.04587 -4.5664354 -4.1889297 1.7175614 -11.227938 -408.04587 0 215200 -408.04587 -408.04587 1.3459502 -0.049269236 0.81807372 3.2690462 -408.04587 0 215300 -408.04587 -408.04587 -0.62842711 -1.6862842 -0.6941611 0.49516402 -408.04587 0 215400 -408.04587 -408.04587 0.084229153 0.073777691 0.57876293 -0.39985317 -408.04587 0 215500 -408.04587 -408.04587 0.0029096117 -0.010329577 0.0056147259 0.013443687 -408.04587 0 215600 -408.04587 -408.04587 -0.0061533016 -0.0045149501 -0.0084641914 -0.0054807634 -408.04587 0 215700 -408.04587 -408.04587 3.2308416e-07 -0.0010695619 -0.0026077175 0.0036782486 -408.04587 0 215800 -408.04587 -408.04587 -4.6826491e-09 -9.6941532e-09 -5.817095e-09 1.4633009e-09 -408.04587 0 215900 -408.04587 -408.04587 -6.6664845e-09 -3.3321378e-09 -5.7073189e-09 -1.0959997e-08 -408.04587 0 215903 -408.04587 -408.04587 -6.2585828e-10 -3.4553245e-09 3.0740551e-09 -1.4963054e-09 -408.04587 0 Loop time of 1.31425 on 1 procs for 925 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 = -408.043955729 -408.045868516 -408.045868516 Force two-norm initial, final = 0.59519 5.07885e-12 Force max component initial, final = 0.565421 2.96177e-12 Final line search alpha, max atom move = 1 2.96177e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 86.03 Neigh | 0.042712 | 0.042712 | 0.042712 | 0.0 | 3.25 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 2.45 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.07 Other | | 0.1076 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 215903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215903 -408.10682 -408.10682 -256.25196 101.71379 -69.810927 -800.65875 -408.10682 0 216000 -408.10964 -408.10964 -41.476817 -10.440311 -40.116009 -73.874132 -408.10964 0 216100 -408.10967 -408.10967 -0.88877981 0.19497213 -3.3094119 0.44810038 -408.10967 0 216200 -408.10967 -408.10967 0.60368601 0.63700406 1.0917986 0.082255362 -408.10967 0 216300 -408.10967 -408.10967 0.0036855436 -0.037807766 0.048873856 -9.4591461e-06 -408.10967 0 216400 -408.10967 -408.10967 -0.00012711403 -0.0026955119 0.0025114123 -0.00019724254 -408.10967 0 216485 -408.10967 -408.10967 -1.4643684e-08 4.8837721e-06 3.6040893e-06 -8.5317924e-06 -408.10967 0 Loop time of 0.845152 on 1 procs for 582 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 = -408.106818504 -408.109673228 -408.109673228 Force two-norm initial, final = 0.721365 1.25373e-08 Force max component initial, final = 0.686363 7.31446e-09 Final line search alpha, max atom move = 1 7.31446e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71432 | 0.71432 | 0.71432 | 0.0 | 84.52 Neigh | 0.047444 | 0.047444 | 0.047444 | 0.0 | 5.61 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 2.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.07 Other | | 0.06025 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 216485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216485 -408.18005 -408.18005 -290.48772 114.82013 -71.308893 -914.97439 -408.18005 0 216500 -408.18321 -408.18321 49.712483 43.676193 55.905565 49.55569 -408.18321 0 216600 -408.18384 -408.18384 3.5465606 6.1104877 1.0732024 3.4559916 -408.18384 0 216700 -408.18386 -408.18386 0.64275727 -0.66650853 -2.5309426 5.1257229 -408.18386 0 216800 -408.18386 -408.18386 0.042649856 -0.094988782 0.1328067 0.090131652 -408.18386 0 216900 -408.18386 -408.18386 -0.15792362 -0.18225073 -0.11044626 -0.18107388 -408.18386 0 216942 -408.18386 -408.18386 -0.13182782 -0.11356619 -0.16086803 -0.12104924 -408.18386 0 Loop time of 0.659466 on 1 procs for 457 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 = -408.180054335 -408.183861058 -408.183861058 Force two-norm initial, final = 0.824156 0.000208006 Force max component initial, final = 0.784147 0.000137832 Final line search alpha, max atom move = 1 0.000137832 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53702 | 0.53702 | 0.53702 | 0.0 | 81.43 Neigh | 0.042888 | 0.042888 | 0.042888 | 0.0 | 6.50 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 2.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.07 Other | | 0.0616 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216942 -408.26242 -408.26242 -318.91091 118.49912 -70.138653 -1005.0932 -408.26242 0 217000 -408.26697 -408.26697 -62.968559 -5.2695982 -135.17855 -48.457528 -408.26697 0 217100 -408.26709 -408.26709 0.61034106 2.3378902 0.68083147 -1.1876985 -408.26709 0 217200 -408.26709 -408.26709 -1.671889 -3.5956052 0.81776543 -2.2378273 -408.26709 0 217300 -408.26709 -408.26709 0.044999839 0.036869012 0.12151783 -0.023387324 -408.26709 0 217400 -408.26709 -408.26709 -0.0098755585 -0.01882383 0.021175717 -0.031978563 -408.26709 0 217492 -408.26709 -408.26709 -0.00042932993 -0.0012720872 0.00099328682 -0.0010091894 -408.26709 0 Loop time of 0.66073 on 1 procs for 550 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 = -408.262417124 -408.267093902 -408.267093902 Force two-norm initial, final = 0.904536 1.70892e-06 Force max component initial, final = 0.86112 1.08931e-06 Final line search alpha, max atom move = 1 1.08931e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55136 | 0.55136 | 0.55136 | 0.0 | 83.45 Neigh | 0.037048 | 0.037048 | 0.037048 | 0.0 | 5.61 Comm | 0.019151 | 0.019151 | 0.019151 | 0.0 | 2.90 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.05255 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 217492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217492 -408.35147 -408.35147 -336.60037 109.56018 -61.233205 -1058.1281 -408.35147 0 217500 -408.35516 -408.35516 40.306516 94.272329 -37.47553 64.12275 -408.35516 0 217600 -408.35674 -408.35674 5.5362788 12.810812 7.8437 -4.0456753 -408.35674 0 217700 -408.35675 -408.35675 -0.4368163 -0.19199782 1.6804299 -2.798881 -408.35675 0 217800 -408.35675 -408.35675 -0.53239063 -0.81584567 -0.97459525 0.19326902 -408.35675 0 217900 -408.35675 -408.35675 0.011086117 0.021251059 0.048798083 -0.036790792 -408.35675 0 218000 -408.35675 -408.35675 0.0022444894 0.0023411457 0.0047269244 -0.00033460178 -408.35675 0 218100 -408.35675 -408.35675 4.8585804e-05 0.00053767942 -0.00014888435 -0.00024303766 -408.35675 0 218130 -408.35675 -408.35675 8.9766234e-05 0.00010644207 2.4904419e-05 0.00013795222 -408.35675 0 Loop time of 0.828222 on 1 procs for 638 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 = -408.351474381 -408.356753217 -408.356753217 Force two-norm initial, final = 0.950826 1.74257e-07 Force max component initial, final = 0.906264 1.18173e-07 Final line search alpha, max atom move = 1 1.18173e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69923 | 0.69923 | 0.69923 | 0.0 | 84.43 Neigh | 0.041715 | 0.041715 | 0.041715 | 0.0 | 5.04 Comm | 0.02294 | 0.02294 | 0.02294 | 0.0 | 2.77 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.06356 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218130 -408.44332 -408.44332 -339.22949 87.77518 -42.881759 -1062.5819 -408.44332 0 218200 -408.4486 -408.4486 -3.9966316 -29.341726 14.716403 2.6354283 -408.4486 0 218300 -408.44873 -408.44873 -2.4731556 -1.5485101 -2.5668213 -3.3041355 -408.44873 0 218400 -408.44873 -408.44873 0.26783149 0.19652449 0.01329943 0.59367055 -408.44873 0 218500 -408.44873 -408.44873 -0.079252494 0.31542127 -0.066326168 -0.48685259 -408.44873 0 218600 -408.44873 -408.44873 -0.010130055 -0.0022714615 -0.0029946828 -0.02512402 -408.44873 0 218700 -408.44873 -408.44873 -0.020311935 -0.029598837 -0.024916857 -0.0064201095 -408.44873 0 218800 -408.44873 -408.44873 -0.003172629 -0.0088965757 -0.006203228 0.0055819166 -408.44873 0 218900 -408.44873 -408.44873 -1.1888784e-09 -4.7526951e-08 4.2169025e-08 1.7912908e-09 -408.44873 0 218909 -408.44873 -408.44873 2.6044449e-08 9.0571599e-08 4.3936466e-08 -5.6374718e-08 -408.44873 0 Loop time of 1.03365 on 1 procs for 779 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 = -408.443317717 -408.448733485 -408.448733485 Force two-norm initial, final = 0.953058 1.02437e-10 Force max component initial, final = 0.909778 7.75047e-11 Final line search alpha, max atom move = 1 7.75047e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8843 | 0.8843 | 0.8843 | 0.0 | 85.55 Neigh | 0.044931 | 0.044931 | 0.044931 | 0.0 | 4.35 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.65 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.0761 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 218909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218909 -408.53256 -408.53256 -322.84715 51.425572 -13.177624 -1006.7894 -408.53256 0 218980 -408.53778 -408.53778 1.2941022 -9.6403887 12.631479 0.89121597 -408.53778 0 Loop time of 0.167681 on 1 procs for 71 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.532564786 -408.537776614 -408.537776614 Force two-norm initial, final = 0.901372 0.0225213 Force max component initial, final = 0.861732 0.0108086 Final line search alpha, max atom move = 1.52588e-05 1.64926e-07 Iterations, force evaluations = 71 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12319 | 0.12319 | 0.12319 | 0.0 | 73.47 Neigh | 0.02958 | 0.02958 | 0.02958 | 0.0 | 17.64 Comm | 0.0051098 | 0.0051098 | 0.0051098 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.05 Other | | 0.009711 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 218980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218980 -408.61286 -408.61286 -283.41297 -9.3884965 40.90826 -881.75868 -408.61286 0 219000 -408.6161 -408.6161 -101.53431 -72.958803 -122.79177 -108.85236 -408.6161 0 219100 -408.6168 -408.6168 -1.1608289 -4.7973368 2.6501163 -1.3352662 -408.6168 0 219200 -408.61681 -408.61681 -0.31158125 -0.53554893 -0.10445902 -0.2947358 -408.61681 0 219300 -408.61681 -408.61681 -0.24226448 -0.4307667 -0.065769633 -0.2302571 -408.61681 0 219400 -408.61681 -408.61681 0.0058746049 0.37455113 -0.18496532 -0.171962 -408.61681 0 219500 -408.61681 -408.61681 -0.00018608665 -0.00029292785 0.0012407023 -0.0015060343 -408.61681 0 219600 -408.61681 -408.61681 -4.3833949e-06 -5.8918859e-06 -2.55352e-06 -4.7047787e-06 -408.61681 0 219700 -408.61681 -408.61681 7.3532988e-08 -3.3831655e-07 -5.2887931e-08 6.1180344e-07 -408.61681 0 219745 -408.61681 -408.61681 1.007698e-07 9.2973474e-08 1.6748758e-07 4.1848333e-08 -408.61681 0 Loop time of 0.992312 on 1 procs for 765 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.612857571 -408.616809405 -408.616809405 Force two-norm initial, final = 0.788389 1.67978e-10 Force max component initial, final = 0.754493 1.43273e-10 Final line search alpha, max atom move = 1 1.43273e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82089 | 0.82089 | 0.82089 | 0.0 | 82.72 Neigh | 0.068663 | 0.068663 | 0.068663 | 0.0 | 6.92 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.69 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.08 Other | | 0.07518 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 219745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219745 -408.67663 -408.67663 -224.08796 -63.158877 80.610895 -689.71591 -408.67663 0 219800 -408.6789 -408.6789 -53.661823 -27.002951 -61.193474 -72.789045 -408.6789 0 219900 -408.67899 -408.67899 1.1880861 1.2263489 1.0452401 1.2926695 -408.67899 0 220000 -408.67899 -408.67899 -0.11062047 -0.17887289 -0.18641278 0.033424247 -408.67899 0 220100 -408.67899 -408.67899 0.10297021 0.11806483 0.092603006 0.098242786 -408.67899 0 220200 -408.67899 -408.67899 -0.0012813089 -0.0017203235 -0.001267675 -0.00085592821 -408.67899 0 220300 -408.67899 -408.67899 -3.0727393e-07 2.8971272e-06 -4.0929565e-06 2.7400751e-07 -408.67899 0 220400 -408.67899 -408.67899 6.2764543e-09 -2.1714521e-08 -7.7487797e-09 4.8292663e-08 -408.67899 0 220409 -408.67899 -408.67899 -1.9953011e-09 -2.6986993e-09 -6.3296067e-09 3.0424026e-09 -408.67899 0 Loop time of 1.00872 on 1 procs for 664 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 = -408.676634679 -408.678986242 -408.678986242 Force two-norm initial, final = 0.623836 8.58827e-12 Force max component initial, final = 0.590024 5.41326e-12 Final line search alpha, max atom move = 1 5.41326e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85789 | 0.85789 | 0.85789 | 0.0 | 85.05 Neigh | 0.034699 | 0.034699 | 0.034699 | 0.0 | 3.44 Comm | 0.049533 | 0.049533 | 0.049533 | 0.0 | 4.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.06571 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 220409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220409 -408.71732 -408.71732 -141.37787 -126.56844 140.0475 -437.61267 -408.71732 0 220500 -408.71925 -408.71925 -9.781157 -19.860035 12.953481 -22.436917 -408.71925 0 220600 -408.71925 -408.71925 0.66077646 -0.087693128 0.91210997 1.1579125 -408.71925 0 220700 -408.71925 -408.71925 0.23808744 0.32641296 0.10253976 0.2853096 -408.71925 0 220800 -408.71925 -408.71925 -0.036398566 -0.030556642 -0.043959224 -0.034679834 -408.71925 0 220900 -408.71925 -408.71925 -0.0031679304 -0.0053112895 -1.7345116e-05 -0.0041751565 -408.71925 0 221000 -408.71925 -408.71925 -0.00024279856 -0.00021169566 -0.00035522874 -0.00016147126 -408.71925 0 221053 -408.71925 -408.71925 0.00020731693 0.00022505716 0.00014986762 0.00024702601 -408.71925 0 Loop time of 0.769886 on 1 procs for 644 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 = -408.717317254 -408.719254707 -408.719254707 Force two-norm initial, final = 0.424233 3.14591e-07 Force max component initial, final = 0.374291 2.11305e-07 Final line search alpha, max atom move = 1 2.11305e-07 Iterations, force evaluations = 644 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65104 | 0.65104 | 0.65104 | 0.0 | 84.56 Neigh | 0.033064 | 0.033064 | 0.033064 | 0.0 | 4.29 Comm | 0.022335 | 0.022335 | 0.022335 | 0.0 | 2.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.08 Other | | 0.06271 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 221053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221053 -408.7337 -408.7337 -54.035751 -199.06208 191.91137 -154.95655 -408.7337 0 221100 -408.73385 -408.73385 -1.4874703 2.7034075 -1.8240292 -5.3417892 -408.73385 0 221200 -408.73385 -408.73385 0.26347716 -0.96168259 0.81438842 0.93772564 -408.73385 0 221300 -408.73385 -408.73385 0.36807525 0.24475803 0.52885835 0.33060937 -408.73385 0 221400 -408.73385 -408.73385 0.020628539 0.069404404 -0.030628865 0.023110077 -408.73385 0 221500 -408.73385 -408.73385 0.005556879 -0.00069898988 -0.0089454107 0.026315038 -408.73385 0 221600 -408.73385 -408.73385 0.012006766 0.0095189423 0.0078934542 0.018607901 -408.73385 0 221700 -408.73385 -408.73385 0.0029080351 0.0027010245 0.0043370759 0.0016860048 -408.73385 0 221800 -408.73385 -408.73385 1.2857382e-05 1.2402518e-05 1.3283203e-05 1.2886425e-05 -408.73385 0 221900 -408.73385 -408.73385 -1.0730149e-08 -3.3804966e-08 1.841329e-08 -1.6798771e-08 -408.73385 0 Loop time of 1.13214 on 1 procs for 847 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 = -408.73369877 -408.733851308 -408.733851308 Force two-norm initial, final = 0.274606 3.61288e-11 Force max component initial, final = 0.170238 2.8913e-11 Final line search alpha, max atom move = 1 2.8913e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 90.08 Neigh | 0.0063741 | 0.0063741 | 0.0063741 | 0.0 | 0.56 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 2.28 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.07 Other | | 0.07915 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221900 -408.72507 -408.72507 29.058956 -257.91747 241.39656 103.69777 -408.72507 0 222000 -408.72517 -408.72517 -0.20310584 0.75780382 -3.142328 1.7752067 -408.72517 0 222100 -408.72517 -408.72517 0.020740048 0.017086063 0.037497451 0.0076366319 -408.72517 0 222200 -408.72517 -408.72517 0.00088952006 0.002195975 -0.0057988568 0.006271442 -408.72517 0 222240 -408.72517 -408.72517 -0.00056313633 0.00050122367 -0.0010007813 -0.0011898514 -408.72517 0 Loop time of 0.445919 on 1 procs for 340 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.72507304 -408.725173468 -408.725173468 Force two-norm initial, final = 0.316087 4.27318e-06 Force max component initial, final = 0.220562 1.01749e-06 Final line search alpha, max atom move = 1 1.01749e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39855 | 0.39855 | 0.39855 | 0.0 | 89.38 Neigh | 0.0052128 | 0.0052128 | 0.0052128 | 0.0 | 1.17 Comm | 0.010517 | 0.010517 | 0.010517 | 0.0 | 2.36 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.08 Other | | 0.03121 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 222240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222240 -408.69579 -408.69579 106.17341 -286.86099 272.90884 332.47239 -408.69579 0 222300 -408.69635 -408.69635 10.07778 -6.4935985 6.7330719 29.993867 -408.69635 0 222400 -408.69637 -408.69637 -0.027123626 -0.74623631 0.3005943 0.36427112 -408.69637 0 222500 -408.69637 -408.69637 -0.021316078 -0.012367722 -0.0020824475 -0.049498064 -408.69637 0 222600 -408.69637 -408.69637 -0.00028906193 0.0027600263 0.0024537518 -0.0060809639 -408.69637 0 222700 -408.69637 -408.69637 3.5405067e-05 0.00012757907 -3.9997351e-05 1.863348e-05 -408.69637 0 222800 -408.69637 -408.69637 -1.2625299e-07 -1.5743126e-07 -1.0828872e-07 -1.1303898e-07 -408.69637 0 222900 -408.69637 -408.69637 2.7677238e-09 -3.3650439e-09 -3.1183266e-08 4.2851481e-08 -408.69637 0 222917 -408.69637 -408.69637 -8.3561672e-09 -9.2962812e-09 -1.7830387e-08 2.058167e-09 -408.69637 0 Loop time of 0.792301 on 1 procs for 677 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 = -408.695788743 -408.696368376 -408.696368376 Force two-norm initial, final = 0.450997 1.77497e-11 Force max component initial, final = 0.284325 1.52464e-11 Final line search alpha, max atom move = 1 1.52464e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66416 | 0.66416 | 0.66416 | 0.0 | 83.83 Neigh | 0.037034 | 0.037034 | 0.037034 | 0.0 | 4.67 Comm | 0.02721 | 0.02721 | 0.02721 | 0.0 | 3.43 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.06308 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 222917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222917 -408.65541 -408.65541 151.88591 44.29832 -51.464165 462.82356 -408.65541 0 223000 -408.6564 -408.6564 -9.0466907 -12.042039 -15.398024 0.29999162 -408.6564 0 223100 -408.65641 -408.65641 -0.98627461 -1.9908565 -2.2756151 1.3076477 -408.65641 0 223200 -408.65641 -408.65641 -0.72583444 -0.6726158 0.023455986 -1.5283435 -408.65641 0 223300 -408.65641 -408.65641 -0.026597026 -0.05204585 -0.048860903 0.021115674 -408.65641 0 223400 -408.65641 -408.65641 0.00052280573 -0.0098012704 0.0083790022 0.0029906853 -408.65641 0 223500 -408.65641 -408.65641 1.0687455e-05 -1.9548026e-05 3.7083185e-05 1.4527207e-05 -408.65641 0 223600 -408.65641 -408.65641 5.4136455e-07 2.6205599e-07 6.2216554e-07 7.3987212e-07 -408.65641 0 223616 -408.65641 -408.65641 6.614438e-09 -6.3101146e-09 3.325906e-08 -7.1056319e-09 -408.65641 0 Loop time of 0.898205 on 1 procs for 699 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 = -408.655408053 -408.656405995 -408.656405995 Force two-norm initial, final = 0.418819 1.50971e-10 Force max component initial, final = 0.395832 2.86324e-11 Final line search alpha, max atom move = 1 2.86324e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77799 | 0.77799 | 0.77799 | 0.0 | 86.62 Neigh | 0.025615 | 0.025615 | 0.025615 | 0.0 | 2.85 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.62 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.08 Other | | 0.07018 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223616 -408.60681 -408.60681 182.10162 -280.44957 258.2714 568.48304 -408.60681 0 223700 -408.60832 -408.60832 0.19210188 1.0022729 -2.3904979 1.9645305 -408.60832 0 223758 -408.60833 -408.60833 -0.98707704 10.160612 -10.121533 -3.0003102 -408.60833 0 Loop time of 0.300289 on 1 procs for 142 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.606806086 -408.608334018 -408.608334018 Force two-norm initial, final = 0.604745 0.0127019 Force max component initial, final = 0.486255 0.0086948 Final line search alpha, max atom move = 6.10352e-05 5.30688e-07 Iterations, force evaluations = 142 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21681 | 0.21681 | 0.21681 | 0.0 | 72.20 Neigh | 0.036818 | 0.036818 | 0.036818 | 0.0 | 12.26 Comm | 0.0064995 | 0.0064995 | 0.0064995 | 0.0 | 2.16 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Other | | 0.03999 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223758 -408.55302 -408.55302 205.93065 -264.86488 240.87247 641.78435 -408.55302 0 223800 -408.55481 -408.55481 -6.2767963 -9.6314031 -10.870545 1.6715593 -408.55481 0 223900 -408.55491 -408.55491 -0.98004902 -3.4910332 2.0358959 -1.4850097 -408.55491 0 224000 -408.55491 -408.55491 -0.66067265 1.0036866 -2.1130524 -0.8726521 -408.55491 0 224100 -408.55491 -408.55491 0.88242073 0.62034618 1.4512656 0.57565038 -408.55491 0 224200 -408.55491 -408.55491 -0.012847303 -0.023371282 -0.015501443 0.00033081692 -408.55491 0 224300 -408.55491 -408.55491 -0.0045100057 0.00015718069 -0.018968573 0.0052813753 -408.55491 0 224400 -408.55491 -408.55491 -0.00011178772 -0.00019091764 -0.00011151208 -3.2933439e-05 -408.55491 0 224479 -408.55491 -408.55491 -7.1677947e-07 3.3276837e-08 -1.6411857e-06 -5.4242953e-07 -408.55491 0 Loop time of 0.888147 on 1 procs for 721 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 = -408.553015485 -408.554912729 -408.554912729 Force two-norm initial, final = 0.651039 2.13903e-08 Force max component initial, final = 0.549032 4.07932e-09 Final line search alpha, max atom move = 1 4.07932e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75348 | 0.75348 | 0.75348 | 0.0 | 84.84 Neigh | 0.034672 | 0.034672 | 0.034672 | 0.0 | 3.90 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 2.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.08 Other | | 0.07398 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 224479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224479 -408.50086 -408.50086 203.7006 -250.00085 227.48169 633.62095 -408.50086 0 224500 -408.50246 -408.50246 -119.55628 -76.976903 -219.87016 -61.821793 -408.50246 0 224600 -408.50267 -408.50267 -2.4161795 -2.0123746 -2.8043532 -2.4318106 -408.50267 0 224700 -408.50267 -408.50267 1.1691203 -0.34399337 2.6642242 1.1871302 -408.50267 0 224800 -408.50267 -408.50267 -0.26263079 -0.47952462 -0.16102237 -0.14734537 -408.50267 0 224900 -408.50267 -408.50267 -0.011530626 -0.015709305 -0.027061875 0.0081793042 -408.50267 0 225000 -408.50267 -408.50267 -0.0047703136 -0.0037662631 -0.0036523964 -0.0068922812 -408.50267 0 225100 -408.50267 -408.50267 6.2481491e-06 9.6769312e-06 8.476031e-06 5.9148524e-07 -408.50267 0 225200 -408.50267 -408.50267 -6.1025071e-08 8.4564005e-08 -2.069817e-07 -6.0657521e-08 -408.50267 0 225300 -408.50267 -408.50267 -1.2090255e-08 -4.3212404e-09 -2.5556241e-08 -6.3932831e-09 -408.50267 0 225338 -408.50267 -408.50267 -4.5106766e-09 -8.0659805e-09 -2.1287512e-09 -3.337298e-09 -408.50267 0 Loop time of 1.1226 on 1 procs for 859 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 = -408.500862636 -408.502674266 -408.502674266 Force two-norm initial, final = 0.636564 9.15489e-12 Force max component initial, final = 0.542139 6.9042e-12 Final line search alpha, max atom move = 1 6.9042e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97243 | 0.97243 | 0.97243 | 0.0 | 86.62 Neigh | 0.021364 | 0.021364 | 0.021364 | 0.0 | 1.90 Comm | 0.028223 | 0.028223 | 0.028223 | 0.0 | 2.51 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.09951 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225338 -408.45448 -408.45448 182.74395 -214.46636 194.83281 567.86541 -408.45448 0 225355 -408.45575 -408.45575 -18.101762 25.199059 -147.55573 68.051386 -408.45575 0 Loop time of 0.0452869 on 1 procs for 17 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.454481929 -408.455750741 -408.455750741 Force two-norm initial, final = 0.565871 0.142694 Force max component initial, final = 0.485959 0.126268 Final line search alpha, max atom move = 6.01818e-07 7.59906e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03423 | 0.03423 | 0.03423 | 0.0 | 75.59 Neigh | 0.0062709 | 0.0062709 | 0.0062709 | 0.0 | 13.85 Comm | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.003296 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225355 -408.41496 -408.41496 139.68876 -143.74705 9.5900336 553.22329 -408.41496 0 225400 -408.4164 -408.4164 9.9542724 9.4172676 2.8375079 17.608042 -408.4164 0 225500 -408.41656 -408.41656 -0.89796382 -0.96993044 0.8674253 -2.5913863 -408.41656 0 225600 -408.41656 -408.41656 -0.0040281927 0.06942514 0.0013905855 -0.082900304 -408.41656 0 225700 -408.41656 -408.41656 0.00036709273 0.011938936 -0.0028407897 -0.0079968684 -408.41656 0 225800 -408.41656 -408.41656 8.8206894e-06 6.0889489e-06 7.2708666e-06 1.3102253e-05 -408.41656 0 225900 -408.41656 -408.41656 7.4226476e-06 9.1307444e-06 9.1715786e-06 3.9656197e-06 -408.41656 0 226000 -408.41656 -408.41656 4.8739414e-07 3.1501824e-06 2.5081335e-06 -4.1961335e-06 -408.41656 0 226100 -408.41656 -408.41656 5.8247158e-09 -2.4426553e-08 -3.8404515e-08 8.0305215e-08 -408.41656 0 226115 -408.41656 -408.41656 -1.7024828e-09 4.3569771e-08 -7.0098547e-08 2.1421327e-08 -408.41656 0 Loop time of 1.3369 on 1 procs for 760 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.414964219 -408.416564201 -408.416564201 Force two-norm initial, final = 0.504169 1.0117e-10 Force max component initial, final = 0.473506 6.00081e-11 Final line search alpha, max atom move = 1 6.00081e-11 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 85.99 Neigh | 0.039526 | 0.039526 | 0.039526 | 0.0 | 2.96 Comm | 0.031542 | 0.031542 | 0.031542 | 0.0 | 2.36 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.07 Other | | 0.1152 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226115 -408.38714 -408.38714 114.60054 -124.04844 111.01691 356.83315 -408.38714 0 226200 -408.38769 -408.38769 3.5406565 2.5845074 3.4474972 4.5899648 -408.38769 0 226300 -408.3877 -408.3877 -0.077783432 -0.84313287 0.50123325 0.10854933 -408.3877 0 226400 -408.3877 -408.3877 -0.0023055094 0.041053915 -0.025985106 -0.021985337 -408.3877 0 226500 -408.3877 -408.3877 -0.00033488234 -0.00054268658 0.00014078997 -0.00060275039 -408.3877 0 226600 -408.3877 -408.3877 2.7634112e-07 4.3325414e-06 3.2870132e-06 -6.7905312e-06 -408.3877 0 226700 -408.3877 -408.3877 -1.7262339e-08 -9.4022699e-08 1.3747001e-08 2.8488682e-08 -408.3877 0 226770 -408.3877 -408.3877 3.5781184e-09 3.8439671e-09 2.7059959e-10 6.6197884e-09 -408.3877 0 Loop time of 1.03245 on 1 procs for 655 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.387139549 -408.38770352 -408.38770352 Force two-norm initial, final = 0.34938 6.99308e-12 Force max component initial, final = 0.305454 5.6663e-12 Final line search alpha, max atom move = 1 5.6663e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89592 | 0.89592 | 0.89592 | 0.0 | 86.78 Neigh | 0.035566 | 0.035566 | 0.035566 | 0.0 | 3.44 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 2.38 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.07 Other | | 0.07548 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 226770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226770 -408.36985 -408.36985 70.546062 -72.130453 67.182849 216.58579 -408.36985 0 226800 -408.37004 -408.37004 14.704277 13.409929 9.1098557 21.593048 -408.37004 0 226900 -408.37005 -408.37005 -2.2076228 -2.2301851 -3.1279832 -1.2647001 -408.37005 0 227000 -408.37006 -408.37006 0.0050207363 0.00080847732 0.019542164 -0.0052884327 -408.37006 0 227100 -408.37006 -408.37006 0.025733961 0.054300919 -0.019359556 0.042260519 -408.37006 0 227200 -408.37006 -408.37006 2.7217678e-07 1.2032327e-05 4.7898926e-06 -1.6005689e-05 -408.37006 0 227300 -408.37006 -408.37006 3.2005456e-07 4.8204118e-07 1.363782e-07 3.4174431e-07 -408.37006 0 227351 -408.37006 -408.37006 3.9198515e-09 6.8218643e-09 7.6528108e-09 -2.7151207e-09 -408.37006 0 Loop time of 0.833285 on 1 procs for 581 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 = -408.369846774 -408.370055191 -408.370055191 Force two-norm initial, final = 0.211178 9.3789e-12 Force max component initial, final = 0.185419 6.55182e-12 Final line search alpha, max atom move = 1 6.55182e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 85.82 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 2.41 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 2.82 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.07378 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 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 : 227351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227351 -408.36446 -408.36446 22.587933 -21.398623 21.328375 67.834046 -408.36446 0 227400 -408.36448 -408.36448 -2.8820548 1.224532 -3.7578941 -6.1128023 -408.36448 0 227500 -408.36448 -408.36448 0.056968363 0.018046953 0.045464135 0.107394 -408.36448 0 227600 -408.36448 -408.36448 0.027876759 -0.013787331 0.046295344 0.051122265 -408.36448 0 227700 -408.36448 -408.36448 0.0060353497 0.0046641911 0.0041762999 0.009265558 -408.36448 0 227800 -408.36448 -408.36448 5.8628918e-05 0.00015811763 6.2383163e-05 -4.4614042e-05 -408.36448 0 227814 -408.36448 -408.36448 1.4515097e-05 9.2875221e-06 1.211885e-05 2.2138919e-05 -408.36448 0 Loop time of 0.654145 on 1 procs for 463 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 = -408.364457898 -408.364478542 -408.364478542 Force two-norm initial, final = 0.0659242 3.34601e-08 Force max component initial, final = 0.0580764 1.89541e-08 Final line search alpha, max atom move = 1 1.89541e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57018 | 0.57018 | 0.57018 | 0.0 | 87.16 Neigh | 0.0057397 | 0.0057397 | 0.0057397 | 0.0 | 0.88 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 2.79 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.09 Other | | 0.05925 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227814 -408.37154 -408.37154 -28.240642 24.459465 -24.217724 -84.963666 -408.37154 0 227900 -408.37157 -408.37157 0.026881323 -1.0770747 -0.6890904 1.8468091 -408.37157 0 228000 -408.37157 -408.37157 -0.54800714 0.2635176 -0.61401752 -1.2935215 -408.37157 0 228100 -408.37157 -408.37157 -0.072273165 -0.40107877 -0.12705337 0.31131264 -408.37157 0 228200 -408.37157 -408.37157 0.0096973165 -0.0022611557 -0.041266508 0.072619613 -408.37157 0 228300 -408.37157 -408.37157 6.0585229e-05 0.00027230807 0.0002021299 -0.00029268228 -408.37157 0 228400 -408.37157 -408.37157 4.7495192e-05 4.3726165e-05 5.712222e-05 4.1637192e-05 -408.37157 0 228500 -408.37157 -408.37157 4.4942244e-07 1.0776273e-06 2.7065117e-06 -2.4358717e-06 -408.37157 0 228539 -408.37157 -408.37157 -3.4118299e-08 -2.4392169e-07 1.1518804e-07 2.6378752e-08 -408.37157 0 Loop time of 1.30792 on 1 procs for 725 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.371541669 -408.371572858 -408.371572858 Force two-norm initial, final = 0.0812645 2.32958e-10 Force max component initial, final = 0.0727434 2.08829e-10 Final line search alpha, max atom move = 1 2.08829e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1677 | 1.1677 | 1.1677 | 0.0 | 89.28 Neigh | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 0.71 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 2.07 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.07 Other | | 0.1026 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228539 -408.39054 -408.39054 -75.240822 75.733361 -71.752093 -229.70374 -408.39054 0 228600 -408.39077 -408.39077 3.615079 -4.0879662 9.7782802 5.154923 -408.39077 0 228700 -408.39078 -408.39078 -0.56059984 0.26192447 -0.48328355 -1.4604404 -408.39078 0 228800 -408.39078 -408.39078 -0.022898591 -0.012199264 -0.03885584 -0.01764067 -408.39078 0 228830 -408.39078 -408.39078 0.01302953 0.0083896952 0.0040827725 0.026616122 -408.39078 0 Loop time of 0.36271 on 1 procs for 291 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 = -408.390540084 -408.390776362 -408.390776362 Force two-norm initial, final = 0.22365 2.48498e-05 Force max component initial, final = 0.196661 2.27882e-05 Final line search alpha, max atom move = 1 2.27882e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29157 | 0.29157 | 0.29157 | 0.0 | 80.39 Neigh | 0.03503 | 0.03503 | 0.03503 | 0.0 | 9.66 Comm | 0.0097482 | 0.0097482 | 0.0097482 | 0.0 | 2.69 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.08 Other | | 0.02602 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 228830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228830 -408.42014 -408.42014 -114.40911 125.36484 -110.10919 -358.48299 -408.42014 0 228900 -408.42073 -408.42073 -9.7270479 -7.8227041 -11.339718 -10.018721 -408.42073 0 229000 -408.42074 -408.42074 1.1022641 0.87565584 1.3450799 1.0860566 -408.42074 0 229100 -408.42074 -408.42074 -0.016586488 -0.1231829 -0.10291533 0.17633877 -408.42074 0 229200 -408.42074 -408.42074 -0.14012638 -0.14895798 -0.15115841 -0.12026276 -408.42074 0 229268 -408.42074 -408.42074 0.002786603 0.0011772616 0.0017478674 0.00543468 -408.42074 0 Loop time of 0.650201 on 1 procs for 438 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 = -408.420144719 -408.420736268 -408.420736268 Force two-norm initial, final = 0.350722 5.69387e-06 Force max component initial, final = 0.306894 4.65286e-06 Final line search alpha, max atom move = 1 4.65286e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57055 | 0.57055 | 0.57055 | 0.0 | 87.75 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 3.41 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 2.29 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.0421 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 229268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229268 -408.46003 -408.46003 -153.17018 163.61209 -151.26503 -471.85761 -408.46003 0 229300 -408.46097 -408.46097 -35.434189 -36.343719 -17.854809 -52.104038 -408.46097 0 229400 -408.46107 -408.46107 2.3842901 4.1831181 -0.076235576 3.0459879 -408.46107 0 229500 -408.46107 -408.46107 -0.019626266 0.22310589 -0.14405428 -0.13793041 -408.46107 0 229600 -408.46107 -408.46107 -0.012987564 -0.008493505 -0.0068392535 -0.023629934 -408.46107 0 229700 -408.46107 -408.46107 9.729845e-05 -8.8974338e-06 0.00019946968 0.00010132311 -408.46107 0 229800 -408.46107 -408.46107 6.9984515e-07 -1.5765888e-06 3.4908729e-06 1.8525131e-07 -408.46107 0 229900 -408.46107 -408.46107 -3.1483408e-07 -3.6546694e-07 -3.6011001e-07 -2.1892528e-07 -408.46107 0 229990 -408.46107 -408.46107 -7.2262338e-10 1.2856457e-09 -4.0301283e-09 5.7661246e-10 -408.46107 0 Loop time of 1.15041 on 1 procs for 722 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 = -408.460026742 -408.461068158 -408.461068158 Force two-norm initial, final = 0.462879 4.24434e-12 Force max component initial, final = 0.403911 3.44955e-12 Final line search alpha, max atom move = 1 3.44955e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95852 | 0.95852 | 0.95852 | 0.0 | 83.32 Neigh | 0.089301 | 0.089301 | 0.089301 | 0.0 | 7.76 Comm | 0.026655 | 0.026655 | 0.026655 | 0.0 | 2.32 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.07501 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 229990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229990 -408.50816 -408.50816 -182.74698 204.82074 -187.15136 -565.91034 -408.50816 0 230000 -408.50925 -408.50925 81.928006 -57.036035 53.093158 249.7269 -408.50925 0 230100 -408.50965 -408.50965 4.8947368 3.1939798 7.0766441 4.4135865 -408.50965 0 230200 -408.50965 -408.50965 -0.44501347 -1.7760385 -0.88664571 1.3276438 -408.50965 0 230300 -408.50965 -408.50965 -0.61473132 -0.86392373 -1.1400739 0.15980365 -408.50965 0 230400 -408.50965 -408.50965 -0.0046674497 0.030438162 0.046523476 -0.090963988 -408.50965 0 230500 -408.50965 -408.50965 -0.00066975283 -0.00047289258 -0.00081722694 -0.00071913898 -408.50965 0 230600 -408.50965 -408.50965 -9.9580081e-07 -8.5349375e-06 -3.1978826e-06 8.7454176e-06 -408.50965 0 230684 -408.50965 -408.50965 9.413535e-09 2.7401512e-08 1.4487529e-08 -1.3648436e-08 -408.50965 0 Loop time of 1.25061 on 1 procs for 694 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 = -408.508157172 -408.509647765 -408.509647765 Force two-norm initial, final = 0.558366 4.17871e-11 Force max component initial, final = 0.484353 2.34441e-11 Final line search alpha, max atom move = 1 2.34441e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 84.36 Neigh | 0.058197 | 0.058197 | 0.058197 | 0.0 | 4.65 Comm | 0.037988 | 0.037988 | 0.037988 | 0.0 | 3.04 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.09855 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 230684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230684 -408.56055 -408.56055 -193.84257 235.75248 -214.84674 -602.43345 -408.56055 0 230700 -408.56207 -408.56207 -63.140482 -62.482617 12.027138 -138.96597 -408.56207 0 230800 -408.56231 -408.56231 0.8269222 -3.5052174 11.910784 -5.9247998 -408.56231 0 230900 -408.56231 -408.56231 0.20187432 0.65824509 -2.1593763 2.1067542 -408.56231 0 231000 -408.56231 -408.56231 -0.049122818 0.1520182 0.19618905 -0.4955757 -408.56231 0 231100 -408.56231 -408.56231 -0.022613376 0.0092923299 -0.029523189 -0.047609269 -408.56231 0 231200 -408.56231 -408.56231 0.0010414774 -0.0013356289 0.0080268334 -0.0035667723 -408.56231 0 231300 -408.56231 -408.56231 0.00078437111 0.00099337705 0.00065521062 0.00070452566 -408.56231 0 231350 -408.56231 -408.56231 3.1971839e-06 6.2974545e-06 -4.5030834e-06 7.7971805e-06 -408.56231 0 Loop time of 0.965897 on 1 procs for 666 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 = -408.560552138 -408.56231066 -408.56231066 Force two-norm initial, final = 0.604055 1.31961e-08 Force max component initial, final = 0.515529 6.67321e-09 Final line search alpha, max atom move = 1 6.67321e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83465 | 0.83465 | 0.83465 | 0.0 | 86.41 Neigh | 0.037895 | 0.037895 | 0.037895 | 0.0 | 3.92 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 2.50 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.07 Other | | 0.06834 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 231350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231350 -408.61338 -408.61338 -191.90167 257.80733 -235.54832 -597.96401 -408.61338 0 231400 -408.61506 -408.61506 24.788341 24.652091 75.117295 -25.404364 -408.61506 0 231500 -408.61514 -408.61514 -0.18720544 0.47080732 -0.046015918 -0.98640771 -408.61514 0 231600 -408.61514 -408.61514 -0.84590745 -1.4954466 -0.7527257 -0.28955007 -408.61514 0 231700 -408.61514 -408.61514 -0.097374783 -0.23611863 -0.16795579 0.11195007 -408.61514 0 231800 -408.61514 -408.61514 0.04218864 0.059732041 0.14471105 -0.077877171 -408.61514 0 231900 -408.61514 -408.61514 0.011495768 0.030369207 0.0052506954 -0.0011325972 -408.61514 0 231965 -408.61514 -408.61514 -0.00014127016 0.00028225047 -0.0010222915 0.00031623055 -408.61514 0 Loop time of 1.59899 on 1 procs for 615 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.613376916 -408.61514379 -408.61514379 Force two-norm initial, final = 0.612891 1.84121e-06 Force max component initial, final = 0.511618 8.74657e-07 Final line search alpha, max atom move = 1 8.74657e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 81.65 Neigh | 0.088386 | 0.088386 | 0.088386 | 0.0 | 5.53 Comm | 0.024234 | 0.024234 | 0.024234 | 0.0 | 1.52 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.04 Other | | 0.18 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 231965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231965 -408.66115 -408.66115 -170.81295 262.81289 -243.79003 -531.46171 -408.66115 0 232000 -408.66249 -408.66249 -5.6930678 -9.3201869 -6.3556181 -1.4033983 -408.66249 0 232100 -408.66257 -408.66257 -0.70924984 3.4593861 -1.0370761 -4.5500595 -408.66257 0 232200 -408.66257 -408.66257 -0.15110228 -0.089544073 -0.17136388 -0.19239888 -408.66257 0 232300 -408.66257 -408.66257 0.099898736 0.066315577 0.14512693 0.088253704 -408.66257 0 232400 -408.66257 -408.66257 5.1716842e-06 1.909103e-06 -6.4254639e-08 1.3670204e-05 -408.66257 0 232500 -408.66257 -408.66257 -1.6238816e-08 -4.8685905e-09 -3.0566986e-08 -1.328087e-08 -408.66257 0 232528 -408.66257 -408.66257 5.6525673e-10 4.6450906e-09 -9.1092728e-10 -2.0383932e-09 -408.66257 0 Loop time of 0.982813 on 1 procs for 563 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 = -408.661145298 -408.662572141 -408.662572141 Force two-norm initial, final = 0.566132 5.61836e-12 Force max component initial, final = 0.454645 3.97197e-12 Final line search alpha, max atom move = 1 3.97197e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83734 | 0.83734 | 0.83734 | 0.0 | 85.20 Neigh | 0.037211 | 0.037211 | 0.037211 | 0.0 | 3.79 Comm | 0.036048 | 0.036048 | 0.036048 | 0.0 | 3.67 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.07 Other | | 0.07137 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232528 -408.69681 -408.69681 -124.69432 256.31073 -236.3745 -394.01919 -408.69681 0 232600 -408.69761 -408.69761 -3.3529818 -7.9229062 -2.1848272 0.048787986 -408.69761 0 232700 -408.69762 -408.69762 1.6455314 0.93187716 1.2683004 2.7364168 -408.69762 0 232800 -408.69762 -408.69762 0.92994235 0.57380968 1.3547702 0.86124722 -408.69762 0 232900 -408.69762 -408.69762 0.025666229 0.20543208 0.023036272 -0.15146967 -408.69762 0 233000 -408.69762 -408.69762 -0.041062721 -0.016997241 -0.059325134 -0.046865786 -408.69762 0 233100 -408.69762 -408.69762 -0.010846783 -0.015053732 -0.0091333384 -0.0083532795 -408.69762 0 233200 -408.69762 -408.69762 -0.003002449 -0.00035250634 -0.006829 -0.0018258406 -408.69762 0 233300 -408.69762 -408.69762 1.7073464e-08 1.0114991e-08 -2.1943461e-08 6.3048863e-08 -408.69762 0 233318 -408.69762 -408.69762 4.5065397e-08 -1.9902061e-07 2.0688748e-07 1.2732932e-07 -408.69762 0 Loop time of 1.2674 on 1 procs for 790 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 = -408.696811881 -408.697624157 -408.697624157 Force two-norm initial, final = 0.462123 2.73107e-10 Force max component initial, final = 0.33702 1.76974e-10 Final line search alpha, max atom move = 1 1.76974e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 83.20 Neigh | 0.061217 | 0.061217 | 0.061217 | 0.0 | 4.83 Comm | 0.048156 | 0.048156 | 0.048156 | 0.0 | 3.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.1024 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 233318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233318 -408.71344 -408.71344 -54.92474 230.60721 -209.26013 -186.1213 -408.71344 0 233400 -408.71365 -408.71365 -1.6327417 -0.97459376 -0.4213867 -3.5022446 -408.71365 0 233500 -408.71365 -408.71365 1.2123294 1.4121534 1.5454937 0.67934109 -408.71365 0 233600 -408.71365 -408.71365 -0.30617366 -0.50953134 -0.49376283 0.084773184 -408.71365 0 233700 -408.71365 -408.71365 -0.033708058 0.052657788 -0.14581638 -0.0079655828 -408.71365 0 233800 -408.71365 -408.71365 0.00055678471 -0.0006220686 -0.00059445991 0.0028868827 -408.71365 0 233895 -408.71365 -408.71365 -6.4897824e-05 -0.00010472214 -0.00013440621 4.4434875e-05 -408.71365 0 Loop time of 0.940028 on 1 procs for 577 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 = -408.713438366 -408.713648999 -408.713648999 Force two-norm initial, final = 0.314282 1.5846e-07 Force max component initial, final = 0.197228 1.14967e-07 Final line search alpha, max atom move = 1 1.14967e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79865 | 0.79865 | 0.79865 | 0.0 | 84.96 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 1.59 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 3.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.07 Other | | 0.08945 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 233895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233895 -408.70706 -408.70706 24.808258 175.86642 -174.91213 73.470481 -408.70706 0 233900 -408.70709 -408.70709 -58.716439 -110.22278 1.4236368 -67.350176 -408.70709 0 234000 -408.7071 -408.7071 -0.048147265 0.85075433 -0.25217179 -0.74302433 -408.7071 0 234100 -408.7071 -408.7071 0.00073569437 0.0011319673 -0.0023316557 0.0034067715 -408.7071 0 234200 -408.7071 -408.7071 -0.00036006454 -0.00030621295 -0.00040965748 -0.00036432319 -408.7071 0 234300 -408.7071 -408.7071 1.5857961e-08 1.2186145e-07 2.3253383e-07 -3.0682139e-07 -408.7071 0 234325 -408.7071 -408.7071 -2.8268495e-09 2.7389895e-09 -1.3454853e-08 2.2353151e-09 -408.7071 0 Loop time of 0.782529 on 1 procs for 430 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 = -408.707057165 -408.707104851 -408.707104851 Force two-norm initial, final = 0.222139 2.34992e-11 Force max component initial, final = 0.150404 1.15088e-11 Final line search alpha, max atom move = 1 1.15088e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69862 | 0.69862 | 0.69862 | 0.0 | 89.28 Neigh | 0.0041699 | 0.0041699 | 0.0041699 | 0.0 | 0.53 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 1.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.06386 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234325 -408.67431 -408.67431 121.37517 116.30943 -122.23538 370.05147 -408.67431 0 234400 -408.67495 -408.67495 -9.767534 3.4017016 -7.972375 -24.731929 -408.67495 0 234500 -408.67495 -408.67495 -0.32675249 -0.26347749 -0.19784246 -0.51893752 -408.67495 0 234600 -408.67495 -408.67495 -0.42909363 -0.093173875 -0.32256918 -0.87153783 -408.67495 0 234700 -408.67495 -408.67495 -0.0026775021 0.0033754393 0.0023281554 -0.013736101 -408.67495 0 234800 -408.67495 -408.67495 0.0022979282 -0.01648988 0.010014178 0.013369486 -408.67495 0 234900 -408.67495 -408.67495 6.0608843e-07 7.5034688e-06 -3.7234943e-06 -1.9617092e-06 -408.67495 0 235000 -408.67495 -408.67495 -1.1821386e-07 -9.790145e-08 -1.8834267e-07 -6.8397457e-08 -408.67495 0 235020 -408.67495 -408.67495 3.5830734e-09 -1.0053808e-08 -3.6605661e-08 5.740869e-08 -408.67495 0 Loop time of 1.02982 on 1 procs for 695 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 = -408.674313037 -408.674954777 -408.674954777 Force two-norm initial, final = 0.361468 6.36498e-11 Force max component initial, final = 0.31648 4.90936e-11 Final line search alpha, max atom move = 1 4.90936e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91491 | 0.91491 | 0.91491 | 0.0 | 88.84 Neigh | 0.024809 | 0.024809 | 0.024809 | 0.0 | 2.41 Comm | 0.022963 | 0.022963 | 0.022963 | 0.0 | 2.23 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.06632 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 235020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235020 -408.61812 -408.61812 208.90173 44.845279 -66.350773 648.21067 -408.61812 0 235100 -408.62003 -408.62003 -1.7638736 0.73650685 -0.2832294 -5.7448981 -408.62003 0 235200 -408.62004 -408.62004 -0.76645855 -0.37100512 -0.20632829 -1.7220422 -408.62004 0 235300 -408.62004 -408.62004 -1.0235726 -0.01768517 -0.38166265 -2.6713698 -408.62004 0 235400 -408.62004 -408.62004 0.54254835 0.56978677 0.43464618 0.62321212 -408.62004 0 235500 -408.62004 -408.62004 0.0081052227 -0.023750462 0.077664194 -0.029598064 -408.62004 0 235600 -408.62004 -408.62004 0.0042947015 0.0026144668 0.0036575917 0.0066120459 -408.62004 0 235700 -408.62004 -408.62004 -3.0711868e-05 -0.00013152133 2.9114096e-05 1.027163e-05 -408.62004 0 235800 -408.62004 -408.62004 -2.7363945e-09 -1.487349e-08 8.9660148e-09 -2.3017084e-09 -408.62004 0 235893 -408.62004 -408.62004 -1.1058509e-08 -9.5867961e-09 -1.2802398e-08 -1.0786334e-08 -408.62004 0 Loop time of 1.65428 on 1 procs for 873 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 = -408.618122593 -408.620041762 -408.620041762 Force two-norm initial, final = 0.584742 1.66207e-11 Force max component initial, final = 0.554423 1.09526e-11 Final line search alpha, max atom move = 1 1.09526e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 87.73 Neigh | 0.022495 | 0.022495 | 0.022495 | 0.0 | 1.36 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 2.73 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.06 Other | | 0.1342 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 235893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235893 -408.54386 -408.54386 281.87995 -22.199837 -13.582123 881.4218 -408.54386 0 235900 -408.54623 -408.54623 -3.8408549 34.61845 59.66969 -105.8107 -408.54623 0 236000 -408.5473 -408.5473 -25.786817 -12.993248 -51.690247 -12.676956 -408.5473 0 236100 -408.54731 -408.54731 -2.9846422 -1.0801528 -4.8584812 -3.0152926 -408.54731 0 236200 -408.54731 -408.54731 -0.080818185 -0.24178591 -0.22083541 0.22016676 -408.54731 0 236300 -408.54731 -408.54731 -0.0039861542 -0.00035654429 -0.012426159 0.00082424128 -408.54731 0 236400 -408.54731 -408.54731 8.4110346e-06 -7.5094595e-05 -4.6812017e-05 0.00014713972 -408.54731 0 236409 -408.54731 -408.54731 -2.9534869e-05 -2.9599084e-05 -2.2616063e-05 -3.638946e-05 -408.54731 0 Loop time of 0.79329 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.543861214 -408.547314431 -408.547314431 Force two-norm initial, final = 0.789581 8.79941e-08 Force max component initial, final = 0.754014 3.11237e-08 Final line search alpha, max atom move = 1 3.11237e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64055 | 0.64055 | 0.64055 | 0.0 | 80.75 Neigh | 0.061056 | 0.061056 | 0.061056 | 0.0 | 7.70 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 3.04 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.06679 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 93 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236409 -408.45826 -408.45826 334.85717 -76.900528 29.867516 1051.6045 -408.45826 0 236500 -408.46292 -408.46292 -8.8063558 -7.1560332 0.42357243 -19.686607 -408.46292 0 236600 -408.46299 -408.46299 -0.066224196 -1.0028176 0.16103523 0.6431098 -408.46299 0 236700 -408.46299 -408.46299 0.20040755 0.23318893 0.19480456 0.17322917 -408.46299 0 236800 -408.46299 -408.46299 -0.023808161 -0.10015395 -0.0086988046 0.03742827 -408.46299 0 236806 -408.46299 -408.46299 -0.023862169 -0.03888821 0.019473722 -0.05217202 -408.46299 0 Loop time of 0.758899 on 1 procs for 397 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 = -408.458262433 -408.462994937 -408.462994937 Force two-norm initial, final = 0.943071 6.08622e-05 Force max component initial, final = 0.899799 4.46319e-05 Final line search alpha, max atom move = 1 4.46319e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62297 | 0.62297 | 0.62297 | 0.0 | 82.09 Neigh | 0.056196 | 0.056196 | 0.056196 | 0.0 | 7.40 Comm | 0.027501 | 0.027501 | 0.027501 | 0.0 | 3.62 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.07 Other | | 0.05161 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 236806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236806 -408.36889 -408.36889 359.5725 -112.09982 63.654107 1127.1632 -408.36889 0 236900 -408.37422 -408.37422 -2.3605837 1.4706641 -0.31127626 -8.2411388 -408.37422 0 237000 -408.37424 -408.37424 -0.21866832 -0.54850217 -0.25359194 0.14608915 -408.37424 0 237100 -408.37424 -408.37424 -0.37094116 -0.61793025 -0.76637802 0.27148479 -408.37424 0 237200 -408.37424 -408.37424 -0.33927179 0.38742817 -1.074644 -0.33059955 -408.37424 0 237300 -408.37424 -408.37424 -0.01736285 -0.039799333 0.051106506 -0.063395724 -408.37424 0 237400 -408.37424 -408.37424 -0.0022472383 -0.0014950907 -0.0030479783 -0.0021986458 -408.37424 0 237500 -408.37424 -408.37424 -0.00016910934 -0.00043042121 0.00010442112 -0.00018132792 -408.37424 0 237581 -408.37424 -408.37424 1.4055235e-09 -8.6223809e-09 -4.4858238e-10 1.3287534e-08 -408.37424 0 Loop time of 1.12131 on 1 procs for 775 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.368888069 -408.374241664 -408.374241664 Force two-norm initial, final = 1.01371 1.52596e-10 Force max component initial, final = 0.964716 2.72183e-11 Final line search alpha, max atom move = 0.5 1.36092e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94729 | 0.94729 | 0.94729 | 0.0 | 84.48 Neigh | 0.045761 | 0.045761 | 0.045761 | 0.0 | 4.08 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 2.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.08 Other | | 0.09531 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237581 -408.28242 -408.28242 355.03664 -140.26349 79.049709 1126.3237 -408.28242 0 237600 -408.28706 -408.28706 -6.3874591 -88.004973 92.067781 -23.225186 -408.28706 0 237700 -408.28769 -408.28769 -10.032972 -5.2645691 -11.219393 -13.614953 -408.28769 0 237800 -408.2877 -408.2877 0.82319507 0.77112275 0.82887927 0.8695832 -408.2877 0 237900 -408.2877 -408.2877 1.4849308 0.84971675 1.295608 2.3094678 -408.2877 0 238000 -408.2877 -408.2877 -0.59810034 -1.0570947 -0.19181549 -0.54539082 -408.2877 0 238100 -408.2877 -408.2877 -0.30757461 0.19564643 -0.21239808 -0.90597219 -408.2877 0 238200 -408.2877 -408.2877 0.10448061 0.096488901 0.46476155 -0.24780862 -408.2877 0 238300 -408.2877 -408.2877 -0.18482412 -0.23907211 -0.22794772 -0.087452524 -408.2877 0 238400 -408.2877 -408.2877 -0.00038287242 -0.0014058444 -0.00044622424 0.00070345135 -408.2877 0 238409 -408.2877 -408.2877 -0.0062366225 -0.0071920341 -0.0096480146 -0.0018698189 -408.2877 0 Loop time of 1.4107 on 1 procs for 828 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 = -408.282424102 -408.287699835 -408.287699835 Force two-norm initial, final = 1.01593 1.04429e-05 Force max component initial, final = 0.964294 8.26223e-06 Final line search alpha, max atom move = 1 8.26223e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 86.74 Neigh | 0.04571 | 0.04571 | 0.04571 | 0.0 | 3.24 Comm | 0.037343 | 0.037343 | 0.037343 | 0.0 | 2.65 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.07 Other | | 0.1029 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 238409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238409 -408.20216 -408.20216 336.74398 -147.07659 86.543297 1070.7652 -408.20216 0 238500 -408.20666 -408.20666 19.177759 -18.68794 17.653652 58.567566 -408.20666 0 238600 -408.20668 -408.20668 0.26614916 0.13343361 -1.0931687 1.7581826 -408.20668 0 238700 -408.20668 -408.20668 -0.14850765 -0.17853136 -0.20801836 -0.058973243 -408.20668 0 238800 -408.20668 -408.20668 0.0024039979 0.0055744974 0.0059651842 -0.004327688 -408.20668 0 238900 -408.20668 -408.20668 9.3207774e-08 1.4180867e-07 3.4420213e-08 1.0339444e-07 -408.20668 0 238973 -408.20668 -408.20668 -5.8051878e-09 -1.0303014e-08 8.2308846e-10 -7.9356375e-09 -408.20668 0 Loop time of 0.831885 on 1 procs for 564 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 = -408.202164193 -408.206678922 -408.206678922 Force two-norm initial, final = 0.967326 2.65974e-11 Force max component initial, final = 0.917017 8.82809e-12 Final line search alpha, max atom move = 1 8.82809e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67892 | 0.67892 | 0.67892 | 0.0 | 81.61 Neigh | 0.071941 | 0.071941 | 0.071941 | 0.0 | 8.65 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 2.57 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.05894 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 238973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238973 -408.13076 -408.13076 304.13291 -141.90362 85.333218 968.96913 -408.13076 0 238986 -408.13389 -408.13389 -57.438864 -99.019377 -42.930504 -30.366712 -408.13389 0 Loop time of 0.0393059 on 1 procs for 13 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.130761006 -408.133887397 -408.133887397 Force two-norm initial, final = 0.876338 0.104653 Force max component initial, final = 0.830095 0.084866 Final line search alpha, max atom move = 7.4686e-07 6.3383e-08 Iterations, force evaluations = 13 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030559 | 0.030559 | 0.030559 | 0.0 | 77.75 Neigh | 0.0047534 | 0.0047534 | 0.0047534 | 0.0 | 12.09 Comm | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.002741 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 238986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238986 -408.06703 -408.06703 214.72969 -227.45971 36.9219 834.72687 -408.06703 0 239000 -408.07052 -408.07052 -106.44949 -49.552619 50.705231 -320.50108 -408.07052 0 239100 -408.07234 -408.07234 -6.9272837 -36.674793 6.5400685 9.352873 -408.07234 0 239200 -408.07237 -408.07237 -0.87214353 -3.9280703 0.62670397 0.68493576 -408.07237 0 239300 -408.07237 -408.07237 -3.1906345 -4.6801489 -1.0185673 -3.8731873 -408.07237 0 239400 -408.07237 -408.07237 -0.77457208 -3.0713749 0.30825674 0.43940193 -408.07237 0 239500 -408.07237 -408.07237 -0.05518813 -0.040561972 -0.10693517 -0.01806725 -408.07237 0 239600 -408.07237 -408.07237 -0.037758403 -0.068930552 0.033482288 -0.077826946 -408.07237 0 239700 -408.07237 -408.07237 0.0077373106 -0.0013614363 0.0033080795 0.021265289 -408.07237 0 239734 -408.07237 -408.07237 5.4021184e-05 4.5626256e-05 0.0032696256 -0.0031531883 -408.07237 0 Loop time of 0.946445 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.067025296 -408.072369141 -408.072369141 Force two-norm initial, final = 0.777716 4.57487e-06 Force max component initial, final = 0.715316 2.80236e-06 Final line search alpha, max atom move = 1 2.80236e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77628 | 0.77628 | 0.77628 | 0.0 | 82.02 Neigh | 0.064232 | 0.064232 | 0.064232 | 0.0 | 6.79 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 3.01 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.07654 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 239734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239734 -408.02076 -408.02076 213.23044 -106.28062 65.781741 680.19019 -408.02076 0 239771 -408.02252 -408.02252 -28.505545 -38.64981 -11.609919 -35.256907 -408.02252 0 Loop time of 0.0859301 on 1 procs for 37 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.020762187 -408.022515342 -408.022515342 Force two-norm initial, final = 0.615861 0.0487665 Force max component initial, final = 0.583025 0.0331394 Final line search alpha, max atom move = 4.17155e-06 1.38242e-07 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063165 | 0.063165 | 0.063165 | 0.0 | 73.51 Neigh | 0.014646 | 0.014646 | 0.014646 | 0.0 | 17.04 Comm | 0.0028033 | 0.0028033 | 0.0028033 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.005248 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239771 -407.98362 -407.98362 134.91313 -118.31834 43.654487 479.40325 -407.98362 0 239800 -407.98462 -407.98462 153.64576 174.86499 94.770757 191.30153 -407.98462 0 239900 -407.98486 -407.98486 -7.4894485 -9.965039 2.3848683 -14.888175 -407.98486 0 240000 -407.98487 -407.98487 -0.0032749484 0.38899339 -0.11306932 -0.28574892 -407.98487 0 240100 -407.98487 -407.98487 0.0019336193 -0.00060456601 -0.016974121 0.023379545 -407.98487 0 240200 -407.98487 -407.98487 0.0027361822 -0.0085872178 0.0038479514 0.012947813 -407.98487 0 240300 -407.98487 -407.98487 2.3127891e-06 6.0686126e-06 8.6784245e-06 -7.8086696e-06 -407.98487 0 240400 -407.98487 -407.98487 6.42275e-06 5.9210419e-06 9.406066e-06 3.9411421e-06 -407.98487 0 240500 -407.98487 -407.98487 -3.5863749e-10 6.1186021e-09 -9.2900228e-10 -6.2655123e-09 -407.98487 0 240600 -407.98487 -407.98487 -1.6322053e-09 -7.8062222e-10 -1.2426096e-11 -4.1035676e-09 -407.98487 0 240624 -407.98487 -407.98487 -1.288093e-08 -6.7279802e-09 -9.2012171e-09 -2.2713592e-08 -407.98487 0 Loop time of 1.18103 on 1 procs for 853 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 = -407.983618549 -407.984866212 -407.984866212 Force two-norm initial, final = 0.440425 2.21334e-11 Force max component initial, final = 0.411017 1.94726e-11 Final line search alpha, max atom move = 1 1.94726e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 85.25 Neigh | 0.052008 | 0.052008 | 0.052008 | 0.0 | 4.40 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 2.66 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.08973 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 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 : 240624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240624 -407.95961 -407.95961 106.71604 -53.913373 33.934026 340.12748 -407.95961 0 240700 -407.96007 -407.96007 -3.2407987 -2.8862764 -4.5785781 -2.2575416 -407.96007 0 240800 -407.96008 -407.96008 -0.10806252 -0.10079953 -0.15731528 -0.066072741 -407.96008 0 240900 -407.96008 -407.96008 -0.032610619 -0.033362492 -0.037030329 -0.027439034 -407.96008 0 241000 -407.96008 -407.96008 0.040407833 0.035664137 -0.028442926 0.11400229 -407.96008 0 241100 -407.96008 -407.96008 -0.00084344326 0.00036488627 -0.0029783069 8.3090851e-05 -407.96008 0 241180 -407.96008 -407.96008 6.7079753e-06 5.1259171e-05 -3.008114e-06 -2.8127132e-05 -407.96008 0 Loop time of 0.789928 on 1 procs for 556 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.959607739 -407.960082029 -407.960082029 Force two-norm initial, final = 0.307958 5.13963e-08 Force max component initial, final = 0.291652 4.39606e-08 Final line search alpha, max atom move = 1 4.39606e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6572 | 0.6572 | 0.6572 | 0.0 | 83.20 Neigh | 0.052979 | 0.052979 | 0.052979 | 0.0 | 6.71 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 3.32 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07 Other | | 0.05283 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 241180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241180 -407.9479 -407.9479 51.894596 -25.671307 16.488841 164.86625 -407.9479 0 241200 -407.94799 -407.94799 17.189443 33.777325 17.991949 -0.20094433 -407.94799 0 Loop time of 0.126791 on 1 procs for 20 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.947904693 -407.947991656 -407.947991656 Force two-norm initial, final = 0.149181 0.0342483 Force max component initial, final = 0.141385 0.0289689 Final line search alpha, max atom move = 6.64455e-06 1.92486e-07 Iterations, force evaluations = 20 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096497 | 0.096497 | 0.096497 | 0.0 | 76.11 Neigh | 0.0069788 | 0.0069788 | 0.0069788 | 0.0 | 5.50 Comm | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.05 Other | | 0.02116 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 241200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241200 -407.94835 -407.94835 16.580346 38.334991 18.439046 -7.0329975 -407.94835 0 241300 -407.94837 -407.94837 -0.82629808 -1.0662403 0.16089062 -1.5735445 -407.94837 0 241400 -407.94837 -407.94837 -0.55986971 -0.39176541 -0.40816135 -0.87968237 -407.94837 0 241500 -407.94837 -407.94837 -0.22650925 -0.038959613 -0.38364266 -0.25692548 -407.94837 0 241600 -407.94837 -407.94837 -0.041495737 -0.093941264 -0.012140318 -0.018405631 -407.94837 0 241700 -407.94837 -407.94837 0.0017993404 0.00019358153 0.0082500389 -0.0030455993 -407.94837 0 241800 -407.94837 -407.94837 1.0307408e-05 7.4206198e-06 1.0434514e-05 1.306709e-05 -407.94837 0 241900 -407.94837 -407.94837 8.7424909e-07 1.0658042e-06 6.8227827e-07 8.746648e-07 -407.94837 0 242000 -407.94837 -407.94837 -6.7849567e-09 -1.8652889e-08 2.2375797e-08 -2.4077778e-08 -407.94837 0 242008 -407.94837 -407.94837 -2.1553547e-09 -8.9090222e-09 -3.2811804e-09 5.7241383e-09 -407.94837 0 Loop time of 1.08016 on 1 procs for 808 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 = -407.948346293 -407.948369779 -407.948369779 Force two-norm initial, final = 0.0384254 1.19917e-11 Force max component initial, final = 0.0328764 7.64037e-12 Final line search alpha, max atom move = 1 7.64037e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96262 | 0.96262 | 0.96262 | 0.0 | 89.12 Neigh | 0.010851 | 0.010851 | 0.010851 | 0.0 | 1.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 2.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.07 Other | | 0.07978 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242008 -407.9623 -407.9623 -60.371694 29.475583 -18.830985 -191.75968 -407.9623 0 242100 -407.96244 -407.96244 -0.11291373 0.17911066 -0.55175809 0.033906248 -407.96244 0 242200 -407.96244 -407.96244 0.0031492504 0.0089072858 -0.053135207 0.053675672 -407.96244 0 242294 -407.96244 -407.96244 0.005012575 -0.0019212239 0.0066702399 0.010288709 -407.96244 0 Loop time of 0.3577 on 1 procs for 286 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 = -407.962295241 -407.962440862 -407.962440862 Force two-norm initial, final = 0.172898 1.13336e-05 Force max component initial, final = 0.164457 8.82396e-06 Final line search alpha, max atom move = 1 8.82396e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30676 | 0.30676 | 0.30676 | 0.0 | 85.76 Neigh | 0.010491 | 0.010491 | 0.010491 | 0.0 | 2.93 Comm | 0.009326 | 0.009326 | 0.009326 | 0.0 | 2.61 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.07 Other | | 0.0308 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 242294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242294 -407.98813 -407.98813 -109.10588 56.0664 -35.37431 -348.00973 -407.98813 0 242300 -407.98848 -407.98848 108.12018 49.073472 194.24574 81.041322 -407.98848 0 242400 -407.98904 -407.98904 -1.2216586 -3.3843573 -1.0763497 0.79573127 -407.98904 0 242500 -407.98904 -407.98904 0.81067155 0.74783354 0.73053032 0.95365078 -407.98904 0 242600 -407.98904 -407.98904 0.00011783311 -0.003572981 0.003354899 0.00057158134 -407.98904 0 242651 -407.98904 -407.98904 4.9016409e-06 -0.00015939871 -0.00018018595 0.00035428958 -407.98904 0 Loop time of 0.508263 on 1 procs for 357 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 = -407.98813384 -407.989038395 -407.989038395 Force two-norm initial, final = 0.315237 3.69262e-07 Force max component initial, final = 0.298441 3.03835e-07 Final line search alpha, max atom move = 1 3.03835e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42175 | 0.42175 | 0.42175 | 0.0 | 82.98 Neigh | 0.038755 | 0.038755 | 0.038755 | 0.0 | 7.62 Comm | 0.01291 | 0.01291 | 0.01291 | 0.0 | 2.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.07 Other | | 0.0344 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 242651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242651 -408.0266 -408.0266 -158.37596 78.553871 -49.061205 -504.62056 -408.0266 0 242700 -408.02786 -408.02786 -12.239959 -15.140721 -5.240664 -16.338494 -408.02786 0 242800 -408.0279 -408.0279 2.0639192 2.9908551 2.6400146 0.56088799 -408.0279 0 242900 -408.0279 -408.0279 -1.4748914 -1.1430188 -1.5697858 -1.7118696 -408.0279 0 243000 -408.0279 -408.0279 0.99308079 0.79241685 1.1391882 1.0476373 -408.0279 0 243100 -408.0279 -408.0279 -0.020239543 0.021627912 0.048550496 -0.13089704 -408.0279 0 243200 -408.0279 -408.0279 0.0042048986 0.0057131923 0.0059139654 0.00098753825 -408.0279 0 243300 -408.0279 -408.0279 0.0023488354 0.0014021904 0.0030098453 0.0026344706 -408.0279 0 243400 -408.0279 -408.0279 1.8475815e-07 -2.0515565e-05 3.5846277e-05 -1.4776437e-05 -408.0279 0 243438 -408.0279 -408.0279 -2.1719341e-08 1.5755358e-07 -2.0375491e-07 -1.8956695e-08 -408.0279 0 Loop time of 1.65749 on 1 procs for 787 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 = -408.026596431 -408.027903189 -408.027903189 Force two-norm initial, final = 0.456763 2.24072e-10 Force max component initial, final = 0.432693 1.74687e-10 Final line search alpha, max atom move = 1 1.74687e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4444 | 1.4444 | 1.4444 | 0.0 | 87.15 Neigh | 0.032812 | 0.032812 | 0.032812 | 0.0 | 1.98 Comm | 0.065673 | 0.065673 | 0.065673 | 0.0 | 3.96 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1135 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243438 -408.07715 -408.07715 -206.45513 100.20691 -64.35524 -655.21706 -408.07715 0 243500 -408.07899 -408.07899 0.7870499 8.7481744 24.619448 -31.006472 -408.07899 0 243600 -408.07905 -408.07905 0.35369817 0.33208759 0.33176937 0.39723756 -408.07905 0 243700 -408.07905 -408.07905 -0.51043091 -0.90425612 -0.37952149 -0.24751513 -408.07905 0 243800 -408.07905 -408.07905 0.017281407 -0.022027176 -0.022007715 0.095879112 -408.07905 0 243900 -408.07905 -408.07905 0.018991817 0.020752803 0.023695724 0.012526925 -408.07905 0 244000 -408.07905 -408.07905 -0.00026336926 -0.0011203697 0.00018423234 0.00014602959 -408.07905 0 244065 -408.07905 -408.07905 -0.00020066833 -0.0002041214 -0.00017169773 -0.00022618584 -408.07905 0 Loop time of 0.813072 on 1 procs for 627 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 = -408.077153751 -408.079049347 -408.079049347 Force two-norm initial, final = 0.592863 3.01173e-07 Force max component initial, final = 0.561727 1.93925e-07 Final line search alpha, max atom move = 1 1.93925e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67355 | 0.67355 | 0.67355 | 0.0 | 82.84 Neigh | 0.04788 | 0.04788 | 0.04788 | 0.0 | 5.89 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.08 Other | | 0.06751 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 244065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244065 -408.13966 -408.13966 -252.57548 109.00699 -75.006599 -791.72682 -408.13966 0 244100 -408.14224 -408.14224 -53.74437 -104.51502 -14.565422 -42.152664 -408.14224 0 244200 -408.14247 -408.14247 -0.038526323 -0.15302223 0.12494841 -0.087505151 -408.14247 0 244300 -408.14247 -408.14247 -0.1754836 0.62160161 -0.81756068 -0.33049174 -408.14247 0 244400 -408.14247 -408.14247 -0.27290322 -0.37038865 -0.24669065 -0.20163036 -408.14247 0 244500 -408.14247 -408.14247 0.24096157 0.12657559 0.32730309 0.26900602 -408.14247 0 244600 -408.14247 -408.14247 -0.016001717 -0.05682199 -0.043734758 0.052551598 -408.14247 0 244700 -408.14247 -408.14247 0.0013110589 0.0033527807 0.0012072098 -0.00062681373 -408.14247 0 244800 -408.14247 -408.14247 -0.0024520656 -0.0019374488 -0.0034224629 -0.0019962853 -408.14247 0 244900 -408.14247 -408.14247 -6.191096e-08 -1.6558647e-07 5.978769e-08 -7.9934101e-08 -408.14247 0 245000 -408.14247 -408.14247 -4.3726154e-09 -1.7898095e-09 -8.3699251e-09 -2.9581116e-09 -408.14247 0 245047 -408.14247 -408.14247 1.959777e-09 1.9751903e-08 -1.3686391e-08 -1.8618078e-10 -408.14247 0 Loop time of 1.54718 on 1 procs for 982 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 = -408.139664384 -408.142466584 -408.142466584 Force two-norm initial, final = 0.714817 2.0783e-11 Force max component initial, final = 0.67861 1.69231e-11 Final line search alpha, max atom move = 1 1.69231e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 82.57 Neigh | 0.042641 | 0.042641 | 0.042641 | 0.0 | 2.76 Comm | 0.063579 | 0.063579 | 0.063579 | 0.0 | 4.11 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.06 Other | | 0.1623 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 245047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245047 -408.21223 -408.21223 -285.79796 122.95614 -80.52187 -899.82814 -408.21223 0 245049 -408.21241 -408.21241 254.63631 399.57677 299.02188 65.310273 -408.21241 0 Loop time of 0.0254049 on 1 procs for 2 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.212232268 -408.21241295 -408.21241295 Force two-norm initial, final = 0.812472 0.484982 Force max component initial, final = 0.771062 0.342246 Final line search alpha, max atom move = 5.07495e-08 1.73688e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021238 | 0.021238 | 0.021238 | 0.0 | 83.60 Neigh | 0.001343 | 0.001343 | 0.001343 | 0.0 | 5.29 Comm | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002052 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 245049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245049 -408.28239 -408.28239 -33.270871 512.71519 224.1585 -836.68631 -408.28239 0 245100 -408.2969 -408.2969 -93.044322 -158.3609 -82.043016 -38.729049 -408.2969 0 245200 -408.29764 -408.29764 -1.1006874 -14.636611 12.913375 -1.5788262 -408.29764 0 245300 -408.29765 -408.29765 -0.7177756 0.57894556 -0.41190791 -2.3203645 -408.29765 0 245400 -408.29765 -408.29765 -0.12384978 -0.098062832 -0.39887503 0.12538854 -408.29765 0 245500 -408.29765 -408.29765 -0.00025099481 -0.0044391585 -0.0093948781 0.013081052 -408.29765 0 245600 -408.29765 -408.29765 -9.0042624e-05 0.0095742105 -0.013433094 0.0035887557 -408.29765 0 245700 -408.29765 -408.29765 2.2740132e-05 -0.002150476 0.0011975159 0.0010211805 -408.29765 0 245800 -408.29765 -408.29765 2.4856633e-06 -7.9446567e-06 -1.5241119e-05 3.0642765e-05 -408.29765 0 245864 -408.29765 -408.29765 4.4185519e-08 1.597004e-07 -3.017819e-09 -2.4126028e-08 -408.29765 0 Loop time of 1.01783 on 1 procs for 815 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 = -408.282394986 -408.297646684 -408.297646684 Force two-norm initial, final = 0.97046 1.4238e-10 Force max component initial, final = 0.716678 1.36722e-10 Final line search alpha, max atom move = 1 1.36722e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84711 | 0.84711 | 0.84711 | 0.0 | 83.23 Neigh | 0.058176 | 0.058176 | 0.058176 | 0.0 | 5.72 Comm | 0.029927 | 0.029927 | 0.029927 | 0.0 | 2.94 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.08 Other | | 0.0816 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 245864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245864 -408.37969 -408.37969 -324.95549 118.98841 -72.267255 -1021.5876 -408.37969 0 245900 -408.38424 -408.38424 -7.9489997 -11.183135 -20.359497 7.6956325 -408.38424 0 246000 -408.38462 -408.38462 -4.5529675 -0.73192357 6.0285533 -18.955532 -408.38462 0 246100 -408.38462 -408.38462 0.27509821 1.0744443 -0.30638574 0.057236108 -408.38462 0 246200 -408.38462 -408.38462 0.10483 -0.10408962 0.34253302 0.076046608 -408.38462 0 246300 -408.38462 -408.38462 0.00031926316 0.00050341325 0.00044986128 4.5149471e-06 -408.38462 0 246400 -408.38462 -408.38462 1.0980126e-09 1.7934944e-08 -8.4144201e-09 -6.2264863e-09 -408.38462 0 246470 -408.38462 -408.38462 -4.1251419e-09 -4.9018868e-09 -3.048209e-09 -4.4253298e-09 -408.38462 0 Loop time of 1.02 on 1 procs for 606 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 = -408.379686452 -408.384624434 -408.384624434 Force two-norm initial, final = 0.920081 6.36278e-12 Force max component initial, final = 0.874868 4.19563e-12 Final line search alpha, max atom move = 1 4.19563e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82794 | 0.82794 | 0.82794 | 0.0 | 81.17 Neigh | 0.05975 | 0.05975 | 0.05975 | 0.0 | 5.86 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 2.19 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.06 Other | | 0.1092 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 246470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246470 -408.46746 -408.46746 -322.49273 97.493926 -54.462376 -1010.5097 -408.46746 0 246500 -408.47199 -408.47199 55.67956 197.69573 67.24404 -97.901093 -408.47199 0 246600 -408.47237 -408.47237 -1.7048667 -3.2475487 -0.64174181 -1.2253097 -408.47237 0 246700 -408.47237 -408.47237 -0.067909843 -0.19259129 -0.0043508509 -0.0067873856 -408.47237 0 246800 -408.47237 -408.47237 0.010554 0.036814796 0.009221407 -0.014374203 -408.47237 0 246822 -408.47237 -408.47237 0.013623824 0.12941615 -0.0011829314 -0.087361752 -408.47237 0 Loop time of 0.520561 on 1 procs for 352 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 = -408.467460042 -408.472371224 -408.472371224 Force two-norm initial, final = 0.908115 0.000155836 Force max component initial, final = 0.865108 0.000110736 Final line search alpha, max atom move = 1 0.000110736 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43146 | 0.43146 | 0.43146 | 0.0 | 82.88 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 7.47 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 2.66 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.08 Other | | 0.03587 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 246822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246822 -408.55114 -408.55114 -302.59501 60.722064 -28.92789 -939.57921 -408.55114 0 246900 -408.55536 -408.55536 98.271674 122.46328 49.741812 122.60993 -408.55536 0 247000 -408.55543 -408.55543 5.930805 9.2062389 10.568692 -1.9825164 -408.55543 0 247100 -408.55543 -408.55543 2.3563981 5.9432814 0.66397973 0.4619331 -408.55543 0 247200 -408.55543 -408.55543 -0.024818799 -0.81913987 0.91598299 -0.17129953 -408.55543 0 247300 -408.55543 -408.55543 -0.001409994 -0.001573104 -0.0019301058 -0.00072677238 -408.55543 0 247400 -408.55543 -408.55543 -1.0326527e-06 7.4251771e-07 -1.2074803e-06 -2.6329955e-06 -408.55543 0 247458 -408.55543 -408.55543 1.2488862e-08 4.9210799e-07 9.6090457e-09 -4.6425045e-07 -408.55543 0 Loop time of 0.849974 on 1 procs for 636 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 = -408.551143799 -408.555431822 -408.555431822 Force two-norm initial, final = 0.842103 6.45046e-10 Force max component initial, final = 0.804142 4.20971e-10 Final line search alpha, max atom move = 1 4.20971e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71792 | 0.71792 | 0.71792 | 0.0 | 84.46 Neigh | 0.044424 | 0.044424 | 0.044424 | 0.0 | 5.23 Comm | 0.023091 | 0.023091 | 0.023091 | 0.0 | 2.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.08 Other | | 0.06375 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 247458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247458 -408.62311 -408.62311 -255.48021 10.331571 15.901715 -792.6739 -408.62311 0 247500 -408.62607 -408.62607 -36.247427 -88.394133 106.28513 -126.63328 -408.62607 0 247600 -408.62619 -408.62619 8.3078292 6.65783 8.1324919 10.133166 -408.62619 0 247700 -408.6262 -408.6262 -2.0084126 -2.0815713 -1.2549156 -2.6887508 -408.6262 0 247800 -408.6262 -408.6262 0.23344646 0.27138599 0.2873528 0.14160058 -408.6262 0 247900 -408.6262 -408.6262 0.021182476 0.11501774 -0.043606874 -0.0078634404 -408.6262 0 248000 -408.6262 -408.6262 3.6723282e-05 -0.00033446694 7.550529e-05 0.00036913149 -408.6262 0 248100 -408.6262 -408.6262 7.3452807e-06 1.6083703e-05 -4.825075e-06 1.0777214e-05 -408.6262 0 248153 -408.6262 -408.6262 3.3513262e-08 -4.1391146e-08 3.5188113e-08 1.0674282e-07 -408.6262 0 Loop time of 1.00124 on 1 procs for 695 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 = -408.623109697 -408.626195981 -408.626195981 Force two-norm initial, final = 0.709637 1.61745e-10 Force max component initial, final = 0.67823 9.13478e-11 Final line search alpha, max atom move = 1 9.13478e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78374 | 0.78374 | 0.78374 | 0.0 | 78.28 Neigh | 0.056556 | 0.056556 | 0.056556 | 0.0 | 5.65 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 4.10 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.08 Other | | 0.119 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248153 -408.67675 -408.67675 -188.94651 -52.508357 67.3321 -581.66327 -408.67675 0 248200 -408.67895 -408.67895 -10.466479 -17.56567 -11.078303 -2.7554659 -408.67895 0 248300 -408.67901 -408.67901 -2.5192214 -1.6231522 -2.7245679 -3.209944 -408.67901 0 248400 -408.67901 -408.67901 0.82407993 2.2304155 -1.2621685 1.5039927 -408.67901 0 248494 -408.67901 -408.67901 0.055265044 0.11161883 0.025746517 0.028429787 -408.67901 0 Loop time of 0.417931 on 1 procs for 341 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.676749581 -408.679007956 -408.679007956 Force two-norm initial, final = 0.526051 0.00012683 Force max component initial, final = 0.497576 9.54612e-05 Final line search alpha, max atom move = 1 9.54612e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33301 | 0.33301 | 0.33301 | 0.0 | 79.68 Neigh | 0.03953 | 0.03953 | 0.03953 | 0.0 | 9.46 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 3.14 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.07 Other | | 0.0319 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 248494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248494 -408.70679 -408.70679 -102.40736 -114.75917 125.12879 -317.59171 -408.70679 0 248500 -408.70714 -408.70714 77.125195 76.199819 65.524216 89.65155 -408.70714 0 248600 -408.70729 -408.70729 1.2386233 -4.2302348 3.8445158 4.1015888 -408.70729 0 248700 -408.7073 -408.7073 -1.1196372 -1.401771 -0.86499279 -1.0921477 -408.7073 0 248800 -408.7073 -408.7073 -0.10338921 -0.10203075 -0.079219487 -0.1289174 -408.7073 0 248860 -408.7073 -408.7073 -0.015185428 -0.014650422 -0.017416616 -0.013489245 -408.7073 0 Loop time of 0.616505 on 1 procs for 366 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 = -408.706791317 -408.707296138 -408.707296138 Force two-norm initial, final = 0.319656 2.77988e-05 Force max component initial, final = 0.271637 1.48935e-05 Final line search alpha, max atom move = 1 1.48935e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46843 | 0.46843 | 0.46843 | 0.0 | 75.98 Neigh | 0.073192 | 0.073192 | 0.073192 | 0.0 | 11.87 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 2.35 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.06 Other | | 0.05993 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 248860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248860 -408.71117 -408.71117 -16.474527 -190.41139 175.40649 -34.418683 -408.71117 0 248900 -408.7112 -408.7112 1.2011778 1.1976757 1.2215655 1.1842923 -408.7112 0 249000 -408.7112 -408.7112 -0.07183063 0.18532376 -0.16626948 -0.23454617 -408.7112 0 249100 -408.7112 -408.7112 0.061723374 0.12225513 0.049687864 0.013227131 -408.7112 0 249200 -408.7112 -408.7112 0.02206419 0.016265456 0.015567672 0.034359443 -408.7112 0 249300 -408.7112 -408.7112 -9.2745772e-07 0.00077845044 -0.00062446294 -0.00015676988 -408.7112 0 249365 -408.7112 -408.7112 8.7715347e-08 1.3254638e-07 1.9058641e-08 1.1154102e-07 -408.7112 0 Loop time of 0.629188 on 1 procs for 505 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 = -408.711168472 -408.71120026 -408.71120026 Force two-norm initial, final = 0.223629 2.50882e-10 Force max component initial, final = 0.162846 1.13374e-10 Final line search alpha, max atom move = 1 1.13374e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56174 | 0.56174 | 0.56174 | 0.0 | 89.28 Neigh | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.14 Comm | 0.015859 | 0.015859 | 0.015859 | 0.0 | 2.52 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.08 Other | | 0.0501 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249365 -408.69218 -408.69218 66.492908 -239.74153 219.07113 220.14913 -408.69218 0 249400 -408.69244 -408.69244 -7.628314 -12.295394 -4.0471717 -6.5423761 -408.69244 0 249500 -408.69246 -408.69246 -0.71601812 -1.7268339 -0.2135904 -0.20763007 -408.69246 0 249600 -408.69246 -408.69246 0.0032510148 -0.024258445 -0.00072989694 0.034741386 -408.69246 0 249700 -408.69246 -408.69246 -0.00051581724 0.0029937583 -0.0048725262 0.00033131615 -408.69246 0 249759 -408.69246 -408.69246 -1.3919937e-05 0.0018602926 0.00030851642 -0.0022105688 -408.69246 0 Loop time of 0.566243 on 1 procs for 394 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 = -408.692182455 -408.692456159 -408.692456159 Force two-norm initial, final = 0.340714 2.73981e-06 Force max component initial, final = 0.205032 1.89041e-06 Final line search alpha, max atom move = 1 1.89041e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48991 | 0.48991 | 0.48991 | 0.0 | 86.52 Neigh | 0.010014 | 0.010014 | 0.010014 | 0.0 | 1.77 Comm | 0.01247 | 0.01247 | 0.01247 | 0.0 | 2.20 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.05336 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249759 -408.65439 -408.65439 138.37619 -267.85058 249.17898 433.80018 -408.65439 0 249800 -408.6553 -408.6553 5.8420195 7.1578539 4.2312425 6.1369623 -408.6553 0 249900 -408.65532 -408.65532 -0.035316333 -0.051378952 0.056895613 -0.11146566 -408.65532 0 250000 -408.65532 -408.65532 0.089853023 0.2659071 -0.18437097 0.18802294 -408.65532 0 250100 -408.65532 -408.65532 0.054934937 0.12127101 0.10527316 -0.061739356 -408.65532 0 250200 -408.65532 -408.65532 -0.06671038 -0.062511013 -0.04562728 -0.091992847 -408.65532 0 250300 -408.65532 -408.65532 -0.00055224813 0.0035091057 -0.0036760448 -0.0014898053 -408.65532 0 250400 -408.65532 -408.65532 -8.1475271e-05 -0.00034362688 7.7970275e-05 2.1230787e-05 -408.65532 0 250500 -408.65532 -408.65532 5.9396499e-05 0.00046304845 -0.00021435383 -7.0505118e-05 -408.65532 0 250600 -408.65532 -408.65532 1.0471014e-08 1.2037004e-08 8.2253459e-09 1.1150693e-08 -408.65532 0 250641 -408.65532 -408.65532 -1.8530686e-09 -4.7266715e-09 -6.0032584e-10 -2.3220846e-10 -408.65532 0 Loop time of 1.18071 on 1 procs for 882 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 = -408.654394615 -408.655319296 -408.655319296 Force two-norm initial, final = 0.498916 4.79676e-12 Force max component initial, final = 0.371014 4.04414e-12 Final line search alpha, max atom move = 1 4.04414e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 88.44 Neigh | 0.022413 | 0.022413 | 0.022413 | 0.0 | 1.90 Comm | 0.027783 | 0.027783 | 0.027783 | 0.0 | 2.35 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.07 Other | | 0.08528 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 250641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250641 -408.6126 -408.6126 159.32453 46.930177 -56.609612 487.65302 -408.6126 0 250700 -408.61366 -408.61366 -1.5369087 -1.566518 -3.0414153 -0.0027927927 -408.61366 0 250800 -408.6137 -408.6137 1.7344819 1.6057477 1.0449571 2.5527408 -408.6137 0 250900 -408.6137 -408.6137 1.0103441 1.3505345 0.049036379 1.6314615 -408.6137 0 251000 -408.6137 -408.6137 0.021042467 0.36924277 -0.23001909 -0.076096285 -408.6137 0 251100 -408.6137 -408.6137 -0.00022362825 -0.0016151864 0.0054551655 -0.0045108638 -408.6137 0 251200 -408.6137 -408.6137 -0.00010869971 0.0001047583 -0.00028649821 -0.00014435922 -408.6137 0 251300 -408.6137 -408.6137 -7.6395238e-08 -4.9616719e-06 -1.8409831e-06 6.5734693e-06 -408.6137 0 251400 -408.6137 -408.6137 -4.999931e-09 7.3407432e-07 -1.0239715e-06 2.7489738e-07 -408.6137 0 251500 -408.6137 -408.6137 -1.4731748e-08 -3.2800393e-08 -9.1780722e-09 -2.2167785e-09 -408.6137 0 251514 -408.6137 -408.6137 9.9823941e-09 1.5974579e-08 4.3509123e-09 9.6216906e-09 -408.6137 0 Loop time of 1.1592 on 1 procs for 873 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 = -408.612602156 -408.613696595 -408.613696595 Force two-norm initial, final = 0.441359 1.80176e-11 Force max component initial, final = 0.417118 1.36659e-11 Final line search alpha, max atom move = 1 1.36659e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98138 | 0.98138 | 0.98138 | 0.0 | 84.66 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 2.00 Comm | 0.040998 | 0.040998 | 0.040998 | 0.0 | 3.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.07 Other | | 0.1126 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 42 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 : 251514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251514 -408.55759 -408.55759 207.44268 -260.18618 232.81495 649.69926 -408.55759 0 251600 -408.55952 -408.55952 -2.1574482 34.454248 -0.33395552 -40.592638 -408.55952 0 251700 -408.55953 -408.55953 -0.66525693 0.31839384 -0.61343315 -1.7007315 -408.55953 0 251800 -408.55953 -408.55953 -1.2354024 -2.6223998 -1.3101443 0.22633704 -408.55953 0 251900 -408.55954 -408.55954 0.30231589 0.1035866 0.67984758 0.1235135 -408.55954 0 252000 -408.55954 -408.55954 0.21015593 0.22082279 0.58697767 -0.17733268 -408.55954 0 252065 -408.55954 -408.55954 -0.034887625 -0.040320722 -0.011200921 -0.05314123 -408.55954 0 Loop time of 0.860706 on 1 procs for 551 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 = -408.557591632 -408.559535325 -408.559535325 Force two-norm initial, final = 0.653995 6.20031e-05 Force max component initial, final = 0.555795 4.54543e-05 Final line search alpha, max atom move = 1 4.54543e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71367 | 0.71367 | 0.71367 | 0.0 | 82.92 Neigh | 0.044979 | 0.044979 | 0.044979 | 0.0 | 5.23 Comm | 0.047416 | 0.047416 | 0.047416 | 0.0 | 5.51 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.05395 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 252065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252065 -408.50031 -408.50031 221.63271 -255.03837 224.59346 695.34306 -408.50031 0 252066 -408.50031 -408.50031 221.63271 -255.03837 224.59346 695.34306 -408.50031 0 Loop time of 0.030962 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.500307028 -408.500307028 -408.500307028 Force two-norm initial, final = 0.686931 0.686931 Force max component initial, final = 0.594941 0.594941 Final line search alpha, max atom move = 1.60297e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025862 | 0.025862 | 0.025862 | 0.0 | 83.53 Neigh | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 4.40 Comm | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002748 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 252066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252066 -408.43899 -408.43899 451.05312 -506.31421 444.154 1415.3196 -408.43899 0 252068 -408.43956 -408.43956 -544.19075 -825.27553 -451.70091 -355.59583 -408.43956 0 Loop time of 0.0261478 on 1 procs for 2 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.438985866 -408.439555901 -408.439555901 Force two-norm initial, final = 1.39171 0.935399 Force max component initial, final = 1.21096 0.7068 Final line search alpha, max atom move = 1.03783e-08 7.33542e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022009 | 0.022009 | 0.022009 | 0.0 | 84.17 Neigh | 0.001328 | 0.001328 | 0.001328 | 0.0 | 5.08 Comm | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002018 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 252068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252068 -408.38175 -408.38175 -327.9437 -1053.7841 -253.61098 323.56396 -408.38175 0 252094 -408.3971 -408.3971 -235.06138 -386.25233 77.044822 -395.97664 -408.3971 0 Loop time of 0.0582199 on 1 procs for 26 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.381748502 -408.397099717 -408.397099717 Force two-norm initial, final = 1.11075 0.48037 Force max component initial, final = 0.902265 0.338921 Final line search alpha, max atom move = 4.69017e-08 1.58959e-08 Iterations, force evaluations = 26 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04781 | 0.04781 | 0.04781 | 0.0 | 82.12 Neigh | 0.0041153 | 0.0041153 | 0.0041153 | 0.0 | 7.07 Comm | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.07 Other | | 0.004507 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 252094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252094 -408.35453 -408.35453 -69.826415 -545.87577 220.12864 116.26789 -408.35453 0 252100 -408.35581 -408.35581 -75.154683 -118.45191 36.183927 -143.19607 -408.35581 0 252200 -408.35853 -408.35853 25.820427 54.521392 26.402142 -3.4622548 -408.35853 0 252213 -408.35857 -408.35857 28.228041 40.089736 22.287656 22.30673 -408.35857 0 Loop time of 0.214298 on 1 procs for 119 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.354525377 -408.358568223 -408.358568223 Force two-norm initial, final = 0.537493 0.0459892 Force max component initial, final = 0.467378 0.0343347 Final line search alpha, max atom move = 4.89209e-06 1.67968e-07 Iterations, force evaluations = 119 275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14308 | 0.14308 | 0.14308 | 0.0 | 66.77 Neigh | 0.049138 | 0.049138 | 0.049138 | 0.0 | 22.93 Comm | 0.0078607 | 0.0078607 | 0.0078607 | 0.0 | 3.67 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.07 Other | | 0.01404 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 252213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252213 -408.32868 -408.32868 145.49616 -74.644965 121.3815 389.75196 -408.32868 0 252300 -408.32944 -408.32944 17.246329 91.545928 21.093845 -60.900786 -408.32944 0 252400 -408.32946 -408.32946 -0.52535261 5.0460092 -1.2065405 -5.4155266 -408.32946 0 252500 -408.32946 -408.32946 0.032635522 -0.0018712893 0.08383125 0.015946605 -408.32946 0 252600 -408.32946 -408.32946 -0.0014030126 -0.0020955377 -0.0013149061 -0.00079859391 -408.32946 0 252700 -408.32946 -408.32946 2.1577729e-07 1.354751e-07 4.4904112e-07 6.2815646e-08 -408.32946 0 252800 -408.32946 -408.32946 -2.6677714e-10 -3.0781725e-09 -2.9352519e-10 2.5713663e-09 -408.32946 0 252809 -408.32946 -408.32946 9.9571252e-10 -1.6302588e-10 -1.5169188e-09 4.6670823e-09 -408.32946 0 Loop time of 1.10502 on 1 procs for 596 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 = -408.328682777 -408.329460036 -408.329460036 Force two-norm initial, final = 0.368959 6.18794e-12 Force max component initial, final = 0.333693 3.99568e-12 Final line search alpha, max atom move = 1 3.99568e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92252 | 0.92252 | 0.92252 | 0.0 | 83.48 Neigh | 0.028256 | 0.028256 | 0.028256 | 0.0 | 2.56 Comm | 0.049508 | 0.049508 | 0.049508 | 0.0 | 4.48 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.104 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 252809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252809 -408.31162 -408.31162 71.034569 -65.882996 59.307659 219.67904 -408.31162 0 252900 -408.31183 -408.31183 5.7494312 6.4917011 6.2228758 4.5337168 -408.31183 0 253000 -408.31183 -408.31183 -0.93736065 -0.58577896 -1.5887632 -0.63753978 -408.31183 0 253100 -408.31183 -408.31183 -0.50950728 -0.29975358 -0.95209624 -0.27667202 -408.31183 0 253200 -408.31183 -408.31183 0.041875714 0.077875656 0.059074465 -0.01132298 -408.31183 0 253300 -408.31183 -408.31183 -0.0048777894 -0.0043541932 -0.0051368879 -0.0051422872 -408.31183 0 253345 -408.31183 -408.31183 -0.00023123155 -0.00018766766 0.0002140483 -0.0007200753 -408.31183 0 Loop time of 0.773282 on 1 procs for 536 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 = -408.311620941 -408.311832558 -408.311832558 Force two-norm initial, final = 0.210424 7.36313e-07 Force max component initial, final = 0.188106 6.16566e-07 Final line search alpha, max atom move = 1 6.16566e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66765 | 0.66765 | 0.66765 | 0.0 | 86.34 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 1.83 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 2.48 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.08 Other | | 0.07164 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253345 -408.30646 -408.30646 21.834495 -18.726476 18.109596 66.120367 -408.30646 0 253400 -408.30648 -408.30648 1.3181946 -0.38039261 1.1423625 3.192614 -408.30648 0 253500 -408.30648 -408.30648 0.24356621 0.7149692 0.27507074 -0.2593413 -408.30648 0 253600 -408.30648 -408.30648 0.16607286 0.26835293 0.20123213 0.028633514 -408.30648 0 253700 -408.30648 -408.30648 0.26276096 0.30375085 0.095699894 0.38883212 -408.30648 0 253739 -408.30648 -408.30648 0.0043034899 0.0057187478 0.0036696553 0.0035220667 -408.30648 0 Loop time of 0.530686 on 1 procs for 394 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 = -408.306458808 -408.306478171 -408.306478171 Force two-norm initial, final = 0.0631483 1.17412e-05 Force max component initial, final = 0.0566211 4.89733e-06 Final line search alpha, max atom move = 1 4.89733e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45575 | 0.45575 | 0.45575 | 0.0 | 85.88 Neigh | 0.0028567 | 0.0028567 | 0.0028567 | 0.0 | 0.54 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 2.62 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.05763 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 253739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253739 -408.31391 -408.31391 -29.970117 23.699899 -22.786666 -90.823584 -408.31391 0 253800 -408.31394 -408.31394 -1.6972361 -6.1725986 1.1594491 -0.07855893 -408.31394 0 253900 -408.31394 -408.31394 0.099699646 0.16972793 0.11265614 0.016714867 -408.31394 0 254000 -408.31394 -408.31394 -0.012464749 0.0044233449 0.0080115558 -0.049829147 -408.31394 0 254100 -408.31394 -408.31394 0.00037224631 0.0013540201 0.0014197196 -0.0016570008 -408.31394 0 254200 -408.31394 -408.31394 -7.8161415e-07 -6.2456883e-07 -9.3146338e-07 -7.8881023e-07 -408.31394 0 254256 -408.31394 -408.31394 -4.80626e-09 -1.8360331e-09 -4.8215383e-09 -7.7612086e-09 -408.31394 0 Loop time of 0.825543 on 1 procs for 517 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 = -408.313909504 -408.313944896 -408.313944896 Force two-norm initial, final = 0.0856991 1.70985e-11 Force max component initial, final = 0.0777769 6.64641e-12 Final line search alpha, max atom move = 1 6.64641e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72179 | 0.72179 | 0.72179 | 0.0 | 87.43 Neigh | 0.026056 | 0.026056 | 0.026056 | 0.0 | 3.16 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 2.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.07 Other | | 0.05834 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254256 -408.33287 -408.33287 -74.411522 74.267709 -61.161048 -236.34123 -408.33287 0 254300 -408.33311 -408.33311 15.061937 38.20002 23.610596 -16.624804 -408.33311 0 254400 -408.33312 -408.33312 -0.52003042 -0.97453318 -0.81894655 0.23338848 -408.33312 0 254500 -408.33312 -408.33312 -1.2539549 -0.16918303 -1.0615979 -2.5310838 -408.33312 0 254600 -408.33312 -408.33312 -0.67311477 -1.0769636 -0.79511293 -0.14726778 -408.33312 0 254700 -408.33312 -408.33312 -0.048138637 -0.072245966 -0.05040994 -0.021760005 -408.33312 0 254730 -408.33312 -408.33312 -0.00026589035 0.0027529559 -0.00039179066 -0.0031588363 -408.33312 0 Loop time of 0.737308 on 1 procs for 474 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 = -408.332867863 -408.33311846 -408.33311846 Force two-norm initial, final = 0.226558 8.09751e-06 Force max component initial, final = 0.202386 2.7051e-06 Final line search alpha, max atom move = 1 2.7051e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64385 | 0.64385 | 0.64385 | 0.0 | 87.32 Neigh | 0.021668 | 0.021668 | 0.021668 | 0.0 | 2.94 Comm | 0.017872 | 0.017872 | 0.017872 | 0.0 | 2.42 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.05329 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 254730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254730 -408.36386 -408.36386 -122.257 114.34262 -104.09717 -377.01645 -408.36386 0 254800 -408.36449 -408.36449 14.374833 7.9115248 22.54316 12.669813 -408.36449 0 254900 -408.3645 -408.3645 -0.34484021 -0.81442098 -0.56646646 0.34636679 -408.3645 0 255000 -408.3645 -408.3645 -0.012348643 -0.040231442 0.073345908 -0.070160396 -408.3645 0 255100 -408.3645 -408.3645 0.00025363715 -0.0039715483 -0.0090111667 0.013743626 -408.3645 0 255200 -408.3645 -408.3645 1.4469838e-07 9.320199e-06 1.6724185e-05 -2.5610289e-05 -408.3645 0 255300 -408.3645 -408.3645 3.678115e-09 1.445611e-09 -6.1639843e-09 1.5752718e-08 -408.3645 0 255372 -408.3645 -408.3645 -9.3646509e-09 3.6133809e-09 -1.9733609e-08 -1.1973724e-08 -408.3645 0 Loop time of 0.975124 on 1 procs for 642 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 = -408.363862512 -408.364504701 -408.364504701 Force two-norm initial, final = 0.36169 2.2835e-11 Force max component initial, final = 0.322827 1.6896e-11 Final line search alpha, max atom move = 1 1.6896e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78317 | 0.78317 | 0.78317 | 0.0 | 80.31 Neigh | 0.091489 | 0.091489 | 0.091489 | 0.0 | 9.38 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 2.59 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.07431 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255372 -408.405 -408.405 -159.2543 152.31776 -136.62174 -493.45893 -408.405 0 255400 -408.40602 -408.40602 49.835785 43.982428 26.090005 79.434921 -408.40602 0 255500 -408.40612 -408.40612 2.2996161 3.2718189 3.3289097 0.29811984 -408.40612 0 255600 -408.40612 -408.40612 0.26822077 0.6919309 0.73054431 -0.61781289 -408.40612 0 255700 -408.40612 -408.40612 0.52855436 0.47615432 0.48761784 0.62189093 -408.40612 0 255800 -408.40612 -408.40612 -0.24771461 -0.21367341 -0.29080086 -0.23866956 -408.40612 0 255827 -408.40612 -408.40612 0.0055196633 -0.026206147 0.0050742053 0.037690932 -408.40612 0 Loop time of 0.848096 on 1 procs for 455 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 = -408.404997801 -408.406123592 -408.406123592 Force two-norm initial, final = 0.474401 4.04892e-05 Force max component initial, final = 0.422485 3.22724e-05 Final line search alpha, max atom move = 1 3.22724e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66709 | 0.66709 | 0.66709 | 0.0 | 78.66 Neigh | 0.069026 | 0.069026 | 0.069026 | 0.0 | 8.14 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 2.22 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.09253 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 255827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255827 -408.45408 -408.45408 -185.41844 193.14644 -166.57803 -582.82372 -408.45408 0 255900 -408.45565 -408.45565 4.316231 -2.2444681 8.3885776 6.8045834 -408.45565 0 256000 -408.45568 -408.45568 0.32251612 0.39817078 0.29154225 0.27783533 -408.45568 0 256100 -408.45568 -408.45568 -0.053044459 -0.22266916 0.11237213 -0.048836348 -408.45568 0 256200 -408.45568 -408.45568 -0.0018362733 0.01207122 0.017850279 -0.035430318 -408.45568 0 256300 -408.45568 -408.45568 0.0059543394 0.00051081105 -0.010308122 0.027660329 -408.45568 0 256320 -408.45568 -408.45568 0.0004152284 0.00032515948 0.00083576903 8.4756701e-05 -408.45568 0 Loop time of 1.18516 on 1 procs for 493 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.454078545 -408.455684784 -408.455684784 Force two-norm initial, final = 0.564961 2.0319e-06 Force max component initial, final = 0.498923 7.15392e-07 Final line search alpha, max atom move = 1 7.15392e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94694 | 0.94694 | 0.94694 | 0.0 | 79.90 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 8.72 Comm | 0.047215 | 0.047215 | 0.047215 | 0.0 | 3.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.08701 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 256320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256320 -408.51028 -408.51028 -212.12131 214.84774 -195.29453 -655.91714 -408.51028 0 256400 -408.51226 -408.51226 12.059628 16.273851 38.577521 -18.672486 -408.51226 0 256500 -408.51229 -408.51229 0.078838056 -0.30524535 0.18724461 0.35451491 -408.51229 0 256600 -408.51229 -408.51229 0.28266244 0.42868769 0.095241373 0.32405826 -408.51229 0 256700 -408.51229 -408.51229 0.071700048 0.29414454 -0.14494398 0.065899582 -408.51229 0 256800 -408.51229 -408.51229 0.016058252 0.0068995812 0.0099184367 0.031356738 -408.51229 0 256900 -408.51229 -408.51229 -0.0049871545 -0.0044463995 -0.0055305567 -0.0049845074 -408.51229 0 257000 -408.51229 -408.51229 0.00035052048 -0.00011587967 0.00047576182 0.00069167929 -408.51229 0 257100 -408.51229 -408.51229 9.2966837e-08 2.1185085e-06 1.226697e-07 -1.9622777e-06 -408.51229 0 257115 -408.51229 -408.51229 -1.7478673e-09 3.5552644e-08 -3.0057886e-08 -1.073836e-08 -408.51229 0 Loop time of 0.944136 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.510284621 -408.512294496 -408.512294496 Force two-norm initial, final = 0.636193 1.97046e-10 Force max component initial, final = 0.561399 3.92431e-11 Final line search alpha, max atom move = 1 3.92431e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79871 | 0.79871 | 0.79871 | 0.0 | 84.60 Neigh | 0.042212 | 0.042212 | 0.042212 | 0.0 | 4.47 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 2.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07525 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 257115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257115 -408.56734 -408.56734 -208.6447 237.97514 -211.43556 -652.47369 -408.56734 0 257200 -408.56941 -408.56941 -41.132251 -72.994336 -1.6568473 -48.745571 -408.56941 0 257300 -408.56942 -408.56942 0.94085459 -0.32767943 1.9234652 1.226778 -408.56942 0 257400 -408.56942 -408.56942 1.2153102 -0.055602354 0.97439604 2.7271369 -408.56942 0 257500 -408.56942 -408.56942 -0.022322724 0.03235237 -0.003839642 -0.0954809 -408.56942 0 257558 -408.56942 -408.56942 0.0083669069 0.017422698 0.0089388528 -0.0012608304 -408.56942 0 Loop time of 0.811795 on 1 procs for 443 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 = -408.567344631 -408.569418721 -408.569418721 Force two-norm initial, final = 0.644107 2.94003e-05 Force max component initial, final = 0.558346 1.49026e-05 Final line search alpha, max atom move = 1 1.49026e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69207 | 0.69207 | 0.69207 | 0.0 | 85.25 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 4.01 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.05 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.06 Other | | 0.06996 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 257558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257558 -408.62099 -408.62099 -193.09206 241.31536 -218.27479 -602.31676 -408.62099 0 257600 -408.62272 -408.62272 -16.315808 -46.469374 -18.96444 16.486388 -408.62272 0 257700 -408.62279 -408.62279 -0.22096721 -0.39349074 -0.29185205 0.022441153 -408.62279 0 257800 -408.62279 -408.62279 -0.96325377 -0.50714263 -1.0962847 -1.286334 -408.62279 0 257900 -408.62279 -408.62279 -0.33951666 -0.39121643 -0.25018521 -0.37714833 -408.62279 0 258000 -408.62279 -408.62279 -0.027333215 -0.0048640149 -0.026033236 -0.051102393 -408.62279 0 258056 -408.62279 -408.62279 -0.0031208045 -0.0078196832 -0.0046000822 0.0030573519 -408.62279 0 Loop time of 0.683797 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.620990428 -408.622790963 -408.622790963 Force two-norm initial, final = 0.606747 8.4305e-06 Force max component initial, final = 0.515331 6.68741e-06 Final line search alpha, max atom move = 1 6.68741e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 83.93 Neigh | 0.032479 | 0.032479 | 0.032479 | 0.0 | 4.75 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.05721 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 258056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258056 -408.66421 -408.66421 -151.84033 235.03121 -208.30429 -482.24789 -408.66421 0 258100 -408.66535 -408.66535 13.412728 23.016955 2.486612 14.734616 -408.66535 0 258200 -408.66539 -408.66539 -0.20759987 -0.39184007 -0.029754164 -0.20120537 -408.66539 0 258300 -408.66539 -408.66539 0.69092446 0.92442528 0.34610965 0.80223845 -408.66539 0 258400 -408.66539 -408.66539 0.2773547 0.23927179 0.39769374 0.19509856 -408.66539 0 258500 -408.66539 -408.66539 -0.031411301 0.1429259 -0.21306331 -0.024096495 -408.66539 0 258512 -408.66539 -408.66539 -0.027718149 -0.018881782 -0.044311693 -0.019960971 -408.66539 0 Loop time of 0.744796 on 1 procs for 456 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 = -408.664208448 -408.665387193 -408.665387193 Force two-norm initial, final = 0.508628 4.72583e-05 Force max component initial, final = 0.412535 3.79072e-05 Final line search alpha, max atom move = 1 3.79072e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61457 | 0.61457 | 0.61457 | 0.0 | 82.52 Neigh | 0.027226 | 0.027226 | 0.027226 | 0.0 | 3.66 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.42 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.07 Other | | 0.08432 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 258512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258512 -408.6907 -408.6907 -91.396668 206.06134 -188.09998 -292.15137 -408.6907 0 258600 -408.69114 -408.69114 4.9861986 5.1111542 4.6196254 5.2278161 -408.69114 0 258700 -408.69115 -408.69115 0.56343672 0.93741308 -1.1158042 1.8687013 -408.69115 0 258800 -408.69115 -408.69115 0.59865787 0.46369513 1.2866932 0.045585254 -408.69115 0 258900 -408.69115 -408.69115 0.027339094 -0.16768441 -0.049506443 0.29920813 -408.69115 0 259000 -408.69115 -408.69115 -0.00054593855 0.0010997345 -0.0015049275 -0.0012326227 -408.69115 0 259036 -408.69115 -408.69115 6.6156806e-06 -4.286505e-07 3.8151507e-06 1.6460541e-05 -408.69115 0 Loop time of 0.818399 on 1 procs for 524 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 = -408.690696748 -408.691149236 -408.691149236 Force two-norm initial, final = 0.354245 1.92572e-08 Force max component initial, final = 0.249887 1.40803e-08 Final line search alpha, max atom move = 1 1.40803e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68001 | 0.68001 | 0.68001 | 0.0 | 83.09 Neigh | 0.03385 | 0.03385 | 0.03385 | 0.0 | 4.14 Comm | 0.044972 | 0.044972 | 0.044972 | 0.0 | 5.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.07 Other | | 0.05885 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 259036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259036 -408.69472 -408.69472 -11.899078 158.51412 -150.82891 -43.382452 -408.69472 0 259100 -408.69475 -408.69475 0.34511268 0.3765829 1.1361522 -0.47739702 -408.69475 0 259200 -408.69475 -408.69475 0.13380077 0.49834188 0.35177759 -0.44871718 -408.69475 0 259300 -408.69475 -408.69475 0.089445017 -0.018496887 0.21867254 0.068159397 -408.69475 0 259400 -408.69475 -408.69475 0.0011347388 0.0016892731 -0.00071247886 0.0024274222 -408.69475 0 259500 -408.69475 -408.69475 -0.00074243748 -0.00066134084 -0.0009174665 -0.00064850509 -408.69475 0 259600 -408.69475 -408.69475 2.9645833e-09 2.1933483e-07 -2.2344482e-07 1.300374e-08 -408.69475 0 259668 -408.69475 -408.69475 -3.7256229e-09 1.9817993e-09 -1.2289016e-09 -1.1929766e-08 -408.69475 0 Loop time of 0.817009 on 1 procs for 632 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 = -408.694717864 -408.694745484 -408.694745484 Force two-norm initial, final = 0.191118 1.25479e-11 Force max component initial, final = 0.135573 1.02033e-11 Final line search alpha, max atom move = 1 1.02033e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72035 | 0.72035 | 0.72035 | 0.0 | 88.17 Neigh | 0.0038419 | 0.0038419 | 0.0038419 | 0.0 | 0.47 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 2.69 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.08 Other | | 0.07 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259668 -408.67277 -408.67277 81.936309 98.464287 -101.07094 248.41558 -408.67277 0 259700 -408.67304 -408.67304 -1.9803906 6.049703 5.1238258 -17.114701 -408.67304 0 259800 -408.67306 -408.67306 -1.1442985 -0.49981962 -1.6673945 -1.2656814 -408.67306 0 259900 -408.67306 -408.67306 0.072139572 0.52280826 -0.33272684 0.026337302 -408.67306 0 260000 -408.67306 -408.67306 0.02451119 -0.015794327 0.082793631 0.0065342654 -408.67306 0 260100 -408.67306 -408.67306 -0.0047360213 -0.016720015 0.0091525943 -0.0066406436 -408.67306 0 260170 -408.67306 -408.67306 -0.0062992082 -0.017828604 -0.0010751161 6.0950783e-06 -408.67306 0 Loop time of 0.707826 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672765894 -408.673056971 -408.673056971 Force two-norm initial, final = 0.253009 1.67776e-05 Force max component initial, final = 0.212461 1.52486e-05 Final line search alpha, max atom move = 1 1.52486e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60272 | 0.60272 | 0.60272 | 0.0 | 85.15 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 3.13 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 2.87 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.06196 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 260170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260170 -408.6265 -408.6265 171.04191 28.522632 -46.858905 531.46201 -408.6265 0 260200 -408.6277 -408.6277 -1.5354442 83.617758 27.344057 -115.56815 -408.6277 0 260300 -408.62779 -408.62779 0.16975252 2.9357054 -0.96722871 -1.4592191 -408.62779 0 260400 -408.6278 -408.6278 1.6012397 0.51612083 2.2648044 2.022794 -408.6278 0 260500 -408.6278 -408.6278 -0.5135182 0.39218802 -1.5246729 -0.40806974 -408.6278 0 260575 -408.6278 -408.6278 0.12826721 0.086353518 0.068390015 0.2300581 -408.6278 0 Loop time of 0.544826 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.626496394 -408.627796045 -408.627796045 Force two-norm initial, final = 0.478414 0.000220459 Force max component initial, final = 0.454569 0.000196749 Final line search alpha, max atom move = 1 0.000196749 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45281 | 0.45281 | 0.45281 | 0.0 | 83.11 Neigh | 0.030646 | 0.030646 | 0.030646 | 0.0 | 5.62 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 2.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.08 Other | | 0.04482 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 260575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260575 -408.56049 -408.56049 248.53686 -36.999643 4.7264716 777.88376 -408.56049 0 260600 -408.56302 -408.56302 26.301225 -110.74616 121.35933 68.290496 -408.56302 0 260700 -408.5632 -408.5632 -1.5504698 1.3504588 -3.3080769 -2.6937913 -408.5632 0 260800 -408.5632 -408.5632 -0.22054272 -2.9880956 0.75512987 1.5713376 -408.5632 0 260900 -408.5632 -408.5632 0.22200047 0.15746683 0.055259983 0.4532746 -408.5632 0 261000 -408.5632 -408.5632 0.012536721 0.15096904 0.18429842 -0.2976573 -408.5632 0 261100 -408.5632 -408.5632 0.00043997583 0.043932517 -0.0055965336 -0.037016056 -408.5632 0 261125 -408.5632 -408.5632 -0.0092521815 -0.012595366 -0.010912944 -0.004248235 -408.5632 0 Loop time of 0.729693 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.560490426 -408.563204175 -408.563204175 Force two-norm initial, final = 0.697314 2.60395e-05 Force max component initial, final = 0.665427 1.07783e-05 Final line search alpha, max atom move = 1 1.07783e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61939 | 0.61939 | 0.61939 | 0.0 | 84.88 Neigh | 0.027415 | 0.027415 | 0.027415 | 0.0 | 3.76 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 2.87 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.06119 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 45 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 : 261125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261125 -408.4812 -408.4812 307.25332 -90.727307 47.10001 965.38726 -408.4812 0 261126 -408.4812 -408.4812 307.25332 -90.727307 47.10001 965.38726 -408.4812 0 Loop time of 0.0298998 on 1 procs for 1 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.481200046 -408.481200046 -408.481200046 Force two-norm initial, final = 0.867812 0.867812 Force max component initial, final = 0.825987 0.825987 Final line search alpha, max atom move = 1.15459e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024436 | 0.024436 | 0.024436 | 0.0 | 81.73 Neigh | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 6.77 Comm | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.0025 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 261126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261126 -408.38298 -408.38298 672.94997 -231.56277 132.36861 2118.0441 -408.38298 0 261200 -408.401 -408.401 -37.167707 -7.5256216 -121.70719 17.729691 -408.401 0 261300 -408.40114 -408.40114 -5.648327 -13.813086 -6.8422922 3.7103971 -408.40114 0 261400 -408.40114 -408.40114 0.27103371 0.17763407 0.42031307 0.21515398 -408.40114 0 261500 -408.40114 -408.40114 -0.0059449479 0.056026871 0.011664379 -0.085526093 -408.40114 0 261600 -408.40114 -408.40114 0.0014725383 0.0014974387 0.0012634616 0.0016567146 -408.40114 0 261700 -408.40114 -408.40114 0.00098568578 0.00093105636 0.00096962375 0.0010563772 -408.40114 0 261757 -408.40114 -408.40114 -4.8091195e-05 3.065721e-05 -3.8637505e-06 -0.00017106704 -408.40114 0 Loop time of 1.67332 on 1 procs for 631 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 = -408.38297573 -408.401142124 -408.401142124 Force two-norm initial, final = 1.90855 1.54126e-07 Force max component initial, final = 1.8122 1.46312e-07 Final line search alpha, max atom move = 1 1.46312e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 84.07 Neigh | 0.090944 | 0.090944 | 0.090944 | 0.0 | 5.43 Comm | 0.062571 | 0.062571 | 0.062571 | 0.0 | 3.74 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.1122 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 83 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 : 261757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261757 -408.31294 -408.31294 339.07728 -152.08575 93.968642 1075.349 -408.31294 0 261800 -408.31764 -408.31764 -11.639958 13.106411 39.663056 -87.68934 -408.31764 0 261900 -408.31779 -408.31779 9.5436104 15.96927 0.65938991 12.002171 -408.31779 0 262000 -408.31779 -408.31779 -0.64882838 -0.97237287 -0.38210354 -0.59200871 -408.31779 0 262100 -408.31779 -408.31779 -0.29782012 -0.36806339 -0.13655357 -0.38884339 -408.31779 0 262200 -408.31779 -408.31779 -0.062182904 0.0094363629 -0.15521468 -0.040770393 -408.31779 0 262286 -408.31779 -408.31779 -0.020206984 0.027994192 -0.081609456 -0.0070056891 -408.31779 0 Loop time of 0.793875 on 1 procs for 529 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 = -408.3129397 -408.317793269 -408.317793269 Force two-norm initial, final = 0.973301 7.55951e-05 Force max component initial, final = 0.920565 6.98793e-05 Final line search alpha, max atom move = 1 6.98793e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59479 | 0.59479 | 0.59479 | 0.0 | 74.92 Neigh | 0.086245 | 0.086245 | 0.086245 | 0.0 | 10.86 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 5.50 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.07 Other | | 0.06853 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 262286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262286 -408.23446 -408.23446 326.41467 -154.72329 100.07125 1033.8961 -408.23446 0 262300 -408.23812 -408.23812 108.19858 63.127674 -40.979488 302.44757 -408.23812 0 262400 -408.23887 -408.23887 -13.509147 -11.085743 9.8428545 -39.284553 -408.23887 0 262500 -408.23888 -408.23888 -1.0338085 -1.7464524 -0.016243405 -1.3387299 -408.23888 0 262590 -408.23888 -408.23888 0.0018093406 -0.057791082 -0.027458789 0.090677893 -408.23888 0 Loop time of 0.399745 on 1 procs for 304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.234461169 -408.238884631 -408.238884631 Force two-norm initial, final = 0.936898 0.00013427 Force max component initial, final = 0.885342 7.76382e-05 Final line search alpha, max atom move = 1 7.76382e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31834 | 0.31834 | 0.31834 | 0.0 | 79.64 Neigh | 0.037682 | 0.037682 | 0.037682 | 0.0 | 9.43 Comm | 0.012307 | 0.012307 | 0.012307 | 0.0 | 3.08 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.08 Other | | 0.03104 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 262590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262590 -408.16449 -408.16449 296.03337 -151.09294 96.867892 942.32515 -408.16449 0 262600 -408.16702 -408.16702 122.05855 -213.56563 189.9044 389.83687 -408.16702 0 262601 -408.16702 -408.16702 122.05855 -213.56563 189.9044 389.83687 -408.16702 0 Loop time of 0.0399621 on 1 procs for 11 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.164488548 -408.167023131 -408.167023131 Force two-norm initial, final = 0.855132 0.416113 Force max component initial, final = 0.807168 0.333908 Final line search alpha, max atom move = 6.5138e-08 2.17501e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032696 | 0.032696 | 0.032696 | 0.0 | 81.82 Neigh | 0.002826 | 0.002826 | 0.002826 | 0.0 | 7.07 Comm | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 2.97 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.003203 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262601 -408.1014 -408.1014 386.51187 -349.88581 279.3852 1230.0362 -408.1014 0 262700 -408.10666 -408.10666 16.204493 9.8954671 20.842998 17.875013 -408.10666 0 262800 -408.10676 -408.10676 0.79479212 1.8304368 0.71336548 -0.15942592 -408.10676 0 262900 -408.10677 -408.10677 -0.2184143 -0.38596636 -0.57262319 0.30334665 -408.10677 0 263000 -408.10677 -408.10677 0.0015530485 -0.0063243456 -0.00058850844 0.011571999 -408.10677 0 263100 -408.10677 -408.10677 0.00036301105 0.00019770063 -1.1764824e-05 0.00090309734 -408.10677 0 263200 -408.10677 -408.10677 2.8613915e-05 3.6245455e-05 3.3796839e-05 1.5799452e-05 -408.10677 0 263224 -408.10677 -408.10677 -4.7319895e-07 -1.9636084e-06 1.2792815e-05 -1.2248804e-05 -408.10677 0 Loop time of 0.863904 on 1 procs for 623 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.101404808 -408.106766563 -408.106766563 Force two-norm initial, final = 1.14476 1.53278e-08 Force max component initial, final = 1.0538 1.09617e-08 Final line search alpha, max atom move = 1 1.09617e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71802 | 0.71802 | 0.71802 | 0.0 | 83.11 Neigh | 0.046794 | 0.046794 | 0.046794 | 0.0 | 5.42 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 2.50 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.07669 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 263224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263224 -408.05576 -408.05576 209.24694 -112.15703 73.341983 666.55586 -408.05576 0 263300 -408.05753 -408.05753 9.3864393 9.1480277 10.868105 8.1431851 -408.05753 0 263400 -408.05757 -408.05757 0.83833308 1.1771275 0.2881639 1.0497079 -408.05757 0 263500 -408.05757 -408.05757 0.6249915 0.87338847 0.20400212 0.79758391 -408.05757 0 263600 -408.05757 -408.05757 -0.035999246 -0.041227761 0.097192538 -0.16396252 -408.05757 0 263700 -408.05757 -408.05757 -0.019778682 -0.2542859 -0.053334063 0.24828392 -408.05757 0 263800 -408.05757 -408.05757 0.0052249898 0.16952153 0.031438229 -0.18528479 -408.05757 0 263900 -408.05757 -408.05757 -0.0053770086 -0.02124162 -0.0088543596 0.013964953 -408.05757 0 264000 -408.05757 -408.05757 0.0010782593 0.00047798133 0.0012255573 0.0015312392 -408.05757 0 264100 -408.05757 -408.05757 -3.212285e-05 -5.5679618e-05 -4.6179487e-06 -3.6070982e-05 -408.05757 0 264104 -408.05757 -408.05757 0.00031482194 0.00027371618 0.00037659758 0.00029415207 -408.05757 0 Loop time of 1.0567 on 1 procs for 880 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 = -408.055757873 -408.057572883 -408.057572883 Force two-norm initial, final = 0.605446 4.81288e-07 Force max component initial, final = 0.571256 3.22809e-07 Final line search alpha, max atom move = 1 3.22809e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89027 | 0.89027 | 0.89027 | 0.0 | 84.25 Neigh | 0.051884 | 0.051884 | 0.051884 | 0.0 | 4.91 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 2.77 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.08 Other | | 0.0842 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 264104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264104 -408.01948 -408.01948 158.19757 -85.292125 56.432442 503.45238 -408.01948 0 264200 -408.02052 -408.02052 1.1592476 1.2501732 1.2061726 1.021397 -408.02052 0 264300 -408.02052 -408.02052 0.44254438 0.9729886 0.84851933 -0.49387478 -408.02052 0 264400 -408.02052 -408.02052 -0.012447101 0.015563249 -0.018055836 -0.034848717 -408.02052 0 264500 -408.02052 -408.02052 8.4673756e-05 4.641951e-05 8.5326144e-05 0.00012227561 -408.02052 0 264534 -408.02052 -408.02052 5.8815541e-07 3.6667094e-06 -6.0653048e-07 -1.2957126e-06 -408.02052 0 Loop time of 1.00469 on 1 procs for 430 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 = -408.019484702 -408.020523324 -408.020523324 Force two-norm initial, final = 0.457316 3.70126e-09 Force max component initial, final = 0.431562 3.14386e-09 Final line search alpha, max atom move = 1 3.14386e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80904 | 0.80904 | 0.80904 | 0.0 | 80.53 Neigh | 0.063447 | 0.063447 | 0.063447 | 0.0 | 6.32 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 2.67 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.04 Other | | 0.1049 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 264534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264534 -407.99519 -407.99519 107.03759 -54.634609 42.073404 333.67397 -407.99519 0 264600 -407.99565 -407.99565 1.5803595 -4.4976583 -11.750527 20.989264 -407.99565 0 264700 -407.99565 -407.99565 0.91108439 0.24456745 0.39789418 2.0907915 -407.99565 0 264800 -407.99565 -407.99565 -0.050439634 0.11319432 0.030286846 -0.29480007 -407.99565 0 264900 -407.99565 -407.99565 0.00069988963 0.010530924 0.0073731113 -0.015804366 -407.99565 0 265000 -407.99565 -407.99565 4.8522219e-06 -0.00010564712 1.2070199e-05 0.00010813358 -407.99565 0 265100 -407.99565 -407.99565 4.7208665e-08 3.5567269e-07 5.1122141e-08 -2.6516884e-07 -407.99565 0 265200 -407.99565 -407.99565 7.4615069e-08 6.2432076e-08 7.0313481e-08 9.1099651e-08 -407.99565 0 265269 -407.99565 -407.99565 -4.1619014e-11 -5.8572858e-11 -5.5428982e-10 4.8800563e-10 -407.99565 0 Loop time of 1.16525 on 1 procs for 735 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 = -407.995192427 -407.995651304 -407.995651304 Force two-norm initial, final = 0.303216 1.21727e-12 Force max component initial, final = 0.286073 4.75258e-13 Final line search alpha, max atom move = 1 4.75258e-13 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99879 | 0.99879 | 0.99879 | 0.0 | 85.71 Neigh | 0.035761 | 0.035761 | 0.035761 | 0.0 | 3.07 Comm | 0.042955 | 0.042955 | 0.042955 | 0.0 | 3.69 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.08687 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 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 : 265269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265269 -407.98377 -407.98377 50.260974 -26.474392 17.920682 159.33663 -407.98377 0 265300 -407.98387 -407.98387 14.759996 6.0275119 11.413052 26.839425 -407.98387 0 265400 -407.98388 -407.98388 1.8365431 0.25931678 1.5118299 3.7384825 -407.98388 0 265500 -407.98388 -407.98388 -0.11689705 -0.16884905 -0.018505008 -0.16333708 -407.98388 0 265600 -407.98388 -407.98388 -0.0091650293 -0.16510445 0.088329063 0.049280296 -407.98388 0 265700 -407.98388 -407.98388 0.0027538995 0.0019565493 0.0024042796 0.0039008696 -407.98388 0 265800 -407.98388 -407.98388 -1.6773739e-07 1.8712239e-07 2.2471466e-07 -9.1504923e-07 -407.98388 0 265900 -407.98388 -407.98388 8.540852e-10 8.3489835e-09 -1.3139025e-08 7.3522974e-09 -407.98388 0 265980 -407.98388 -407.98388 1.4058728e-09 5.6378818e-10 1.527137e-09 2.1266932e-09 -407.98388 0 Loop time of 1.73049 on 1 procs for 711 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 = -407.983773334 -407.983878626 -407.983878626 Force two-norm initial, final = 0.144597 2.76124e-12 Force max component initial, final = 0.136621 1.82348e-12 Final line search alpha, max atom move = 1 1.82348e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 86.76 Neigh | 0.008451 | 0.008451 | 0.008451 | 0.0 | 0.49 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 1.43 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.05 Other | | 0.1948 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 265980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265980 -407.98451 -407.98451 -1.6764766 5.5460314 0.016012406 -10.591474 -407.98451 0 266000 -407.98451 -407.98451 0.25910819 0.28307931 0.76852691 -0.27428164 -407.98451 0 266100 -407.98451 -407.98451 0.17582003 0.5057957 0.27447696 -0.25281257 -407.98451 0 266200 -407.98451 -407.98451 0.15354856 0.069095046 0.089599605 0.30195102 -407.98451 0 266300 -407.98451 -407.98451 0.060418995 0.035252265 0.12015683 0.025847885 -407.98451 0 266400 -407.98451 -407.98451 0.0051004383 0.0048785128 0.0047287096 0.0056940926 -407.98451 0 266500 -407.98451 -407.98451 -1.823748e-08 -9.9777816e-08 6.8916475e-08 -2.3851101e-08 -407.98451 0 266566 -407.98451 -407.98451 2.1738066e-09 1.1380056e-08 -5.9014229e-10 -4.2684936e-09 -407.98451 0 Loop time of 0.775777 on 1 procs for 586 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 = -407.984506726 -407.984507367 -407.984507367 Force two-norm initial, final = 0.0107376 1.16054e-11 Force max component initial, final = 0.009082 9.75814e-12 Final line search alpha, max atom move = 1 9.75814e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69912 | 0.69912 | 0.69912 | 0.0 | 90.12 Neigh | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.12 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 2.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.05699 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266566 -407.99876 -407.99876 -61.273122 31.89549 -21.265167 -194.44969 -407.99876 0 266600 -407.99889 -407.99889 -7.2312991 -9.2372068 -4.2795408 -8.1771497 -407.99889 0 266700 -407.99891 -407.99891 0.34465271 -0.12163839 0.71710351 0.43849301 -407.99891 0 266800 -407.99891 -407.99891 -0.24374927 -0.37786438 -0.037208037 -0.31617538 -407.99891 0 266900 -407.99891 -407.99891 0.023702151 -0.010458098 0.090399882 -0.0088353317 -407.99891 0 267000 -407.99891 -407.99891 -0.026521839 0.025363758 -0.014645156 -0.090284119 -407.99891 0 267100 -407.99891 -407.99891 -0.00011805741 0.00036134331 -0.0010192235 0.00030370794 -407.99891 0 267200 -407.99891 -407.99891 -1.2041927e-05 -1.6987536e-06 -1.3453814e-05 -2.0973213e-05 -407.99891 0 267300 -407.99891 -407.99891 -1.1795991e-08 -7.6932822e-09 -3.8711781e-08 1.1017089e-08 -407.99891 0 267400 -407.99891 -407.99891 7.5498287e-10 -7.0901388e-09 -3.0528261e-09 1.2407913e-08 -407.99891 0 267408 -407.99891 -407.99891 2.2006893e-09 4.1608715e-09 1.8537274e-09 5.8746883e-10 -407.99891 0 Loop time of 1.05185 on 1 procs for 842 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 = -407.998755273 -407.998905591 -407.998905591 Force two-norm initial, final = 0.175794 5.06519e-12 Force max component initial, final = 0.166737 3.56753e-12 Final line search alpha, max atom move = 1 3.56753e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86348 | 0.86348 | 0.86348 | 0.0 | 82.09 Neigh | 0.040717 | 0.040717 | 0.040717 | 0.0 | 3.87 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 2.59 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.08 Other | | 0.1194 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 267408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267408 -408.02568 -408.02568 -114.3483 54.257105 -44.502074 -352.79992 -408.02568 0 267500 -408.02621 -408.02621 5.1140062 2.7538346 2.0846549 10.503529 -408.02621 0 267600 -408.02621 -408.02621 0.97050188 -1.2457423 2.6263678 1.5308802 -408.02621 0 267700 -408.02621 -408.02621 0.29080082 0.40745475 0.051549489 0.41339823 -408.02621 0 267800 -408.02621 -408.02621 0.00023205216 0.0038801191 0.0085913309 -0.011775294 -408.02621 0 267900 -408.02621 -408.02621 1.9199538e-05 -1.8634288e-05 8.037497e-05 -4.1420666e-06 -408.02621 0 268000 -408.02621 -408.02621 -4.7381888e-08 -1.8334593e-07 -1.7944988e-06 1.835699e-06 -408.02621 0 268057 -408.02621 -408.02621 9.0629653e-09 1.9007375e-08 3.2921769e-09 4.889344e-09 -408.02621 0 Loop time of 0.88302 on 1 procs for 649 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.025678115 -408.026209755 -408.026209755 Force two-norm initial, final = 0.319966 2.32679e-11 Force max component initial, final = 0.302499 1.62946e-11 Final line search alpha, max atom move = 1 1.62946e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74452 | 0.74452 | 0.74452 | 0.0 | 84.32 Neigh | 0.033065 | 0.033065 | 0.033065 | 0.0 | 3.74 Comm | 0.023675 | 0.023675 | 0.023675 | 0.0 | 2.68 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.08 Other | | 0.08088 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 268057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268057 -408.06418 -408.06418 -159.21044 84.871586 -57.125454 -505.37745 -408.06418 0 268100 -408.06525 -408.06525 1.0347518 -19.990804 7.2572237 15.837835 -408.06525 0 268200 -408.0653 -408.0653 2.4030984 2.3526046 1.7805312 3.0761595 -408.0653 0 268300 -408.0653 -408.0653 -0.17831287 0.081938328 -0.66146672 0.044589764 -408.0653 0 268400 -408.0653 -408.0653 -0.029397646 0.010811139 -0.0052449789 -0.093759098 -408.0653 0 268500 -408.0653 -408.0653 -0.002349507 0.0037249358 -0.0019637022 -0.0088097547 -408.0653 0 268600 -408.0653 -408.0653 7.4685662e-05 -0.0036220068 -0.00077755868 0.0046236224 -408.0653 0 268700 -408.0653 -408.0653 8.3391308e-06 4.3015404e-05 0.00026268832 -0.00028068633 -408.0653 0 268800 -408.0653 -408.0653 1.0460179e-06 2.1346818e-07 1.8145615e-06 1.1100239e-06 -408.0653 0 268900 -408.0653 -408.0653 -7.2120662e-09 -9.3709746e-09 -1.5953761e-08 3.6885372e-09 -408.0653 0 268915 -408.0653 -408.0653 6.2662678e-10 -2.2223658e-09 4.3603858e-09 -2.5813969e-10 -408.0653 0 Loop time of 1.23731 on 1 procs for 858 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 = -408.064184296 -408.065299484 -408.065299484 Force two-norm initial, final = 0.4589 4.97745e-12 Force max component initial, final = 0.433271 3.73773e-12 Final line search alpha, max atom move = 1 3.73773e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 88.30 Neigh | 0.032686 | 0.032686 | 0.032686 | 0.0 | 2.64 Comm | 0.028674 | 0.028674 | 0.028674 | 0.0 | 2.32 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.07 Other | | 0.0823 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268915 -408.11456 -408.11456 -204.74302 107.13577 -71.951356 -649.41347 -408.11456 0 268934 -408.1164 -408.1164 57.293434 71.235054 123.09026 -22.445017 -408.1164 0 Loop time of 0.0556259 on 1 procs for 19 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.114561593 -408.116401599 -408.116401599 Force two-norm initial, final = 0.589455 0.125637 Force max component initial, final = 0.556662 0.105494 Final line search alpha, max atom move = 7.13214e-07 7.52396e-08 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038836 | 0.038836 | 0.038836 | 0.0 | 69.82 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 19.42 Comm | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.003902 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 268934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268934 -408.17563 -408.17563 -186.76675 190.85929 42.777919 -793.93745 -408.17563 0 268941 -408.17788 -408.17788 51.356116 6.2693534 37.605066 110.19393 -408.17788 0 Loop time of 0.038908 on 1 procs for 7 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.175625585 -408.177879395 -408.177879395 Force two-norm initial, final = 0.724304 0.120727 Force max component initial, final = 0.680374 0.094454 Final line search alpha, max atom move = 5.30947e-07 5.015e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028812 | 0.028812 | 0.028812 | 0.0 | 74.05 Neigh | 0.0056682 | 0.0056682 | 0.0056682 | 0.0 | 14.57 Comm | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.003025 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 268941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268941 -408.24362 -408.24362 -217.09721 135.63245 -47.803544 -739.12054 -408.24362 0 268997 -408.25089 -408.25089 104.4042 185.00354 -40.1183 168.32735 -408.25089 0 Loop time of 0.203672 on 1 procs for 56 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.243618855 -408.25088544 -408.25088544 Force two-norm initial, final = 0.685862 0.22252 Force max component initial, final = 0.633255 0.158446 Final line search alpha, max atom move = 1.68983e-07 2.67746e-08 Iterations, force evaluations = 56 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14032 | 0.14032 | 0.14032 | 0.0 | 68.89 Neigh | 0.035904 | 0.035904 | 0.035904 | 0.0 | 17.63 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 9.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Other | | 0.008058 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268997 -408.3267 -408.3267 -198.39066 323.36943 -132.65527 -785.88614 -408.3267 0 269000 -408.3272 -408.3272 109.45949 -514.15406 413.57199 428.96053 -408.3272 0 269100 -408.33116 -408.33116 46.856343 107.09218 -17.55018 51.027028 -408.33116 0 269200 -408.33132 -408.33132 14.345027 18.93654 24.982087 -0.88354463 -408.33132 0 269300 -408.33133 -408.33133 0.39197256 0.23389456 0.81780348 0.12421964 -408.33133 0 269400 -408.33133 -408.33133 0.8837043 0.84831042 -0.089821751 1.8926242 -408.33133 0 269466 -408.33133 -408.33133 0.17129116 0.19586824 0.08747967 0.23052557 -408.33133 0 Loop time of 1.19937 on 1 procs for 469 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 = -408.326704712 -408.331328842 -408.331328842 Force two-norm initial, final = 0.768511 0.000281446 Force max component initial, final = 0.673084 0.000197468 Final line search alpha, max atom move = 1 0.000197468 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89654 | 0.89654 | 0.89654 | 0.0 | 74.75 Neigh | 0.19696 | 0.19696 | 0.19696 | 0.0 | 16.42 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 1.65 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.04 Other | | 0.08551 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 132 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 : 269466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269466 -408.41051 -408.41051 -311.03035 130.179 -85.090172 -978.17987 -408.41051 0 269500 -408.41472 -408.41472 -128.65899 -192.45176 -129.7745 -63.750704 -408.41472 0 269600 -408.41505 -408.41505 -29.603643 -30.501013 -24.414811 -33.895105 -408.41505 0 269700 -408.41505 -408.41505 2.6930858 4.174827 3.3555424 0.54888818 -408.41505 0 269800 -408.41505 -408.41505 0.1658736 0.25937199 0.22430939 0.013939436 -408.41505 0 269900 -408.41505 -408.41505 0.049300354 0.041701125 0.031919216 0.074280721 -408.41505 0 270000 -408.41505 -408.41505 -0.00070411313 -0.0011291233 0.0008088221 -0.0017920382 -408.41505 0 270082 -408.41505 -408.41505 1.785329e-06 2.5265862e-05 2.9318149e-06 -2.2841689e-05 -408.41505 0 Loop time of 0.9633 on 1 procs for 616 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 = -408.410506968 -408.415053884 -408.415053884 Force two-norm initial, final = 0.883896 2.98208e-08 Force max component initial, final = 0.837591 2.16232e-08 Final line search alpha, max atom move = 1 2.16232e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81456 | 0.81456 | 0.81456 | 0.0 | 84.56 Neigh | 0.047315 | 0.047315 | 0.047315 | 0.0 | 4.91 Comm | 0.035804 | 0.035804 | 0.035804 | 0.0 | 3.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.07 Other | | 0.06483 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270082 -408.49386 -408.49386 -305.58861 108.07377 -71.634476 -953.2051 -408.49386 0 270100 -408.4977 -408.4977 1.8848797 -111.16125 48.878619 67.937269 -408.4977 0 270200 -408.49821 -408.49821 -0.14240855 2.5213045 -17.895236 14.946705 -408.49821 0 270300 -408.49823 -408.49823 -2.5063509 0.62121696 -1.4672761 -6.6729935 -408.49823 0 270400 -408.49823 -408.49823 0.53637098 0.57314894 0.64494704 0.39101695 -408.49823 0 270500 -408.49823 -408.49823 -0.021411706 -0.048803433 0.034097398 -0.049529084 -408.49823 0 270600 -408.49823 -408.49823 -0.07347443 -0.068818215 -0.051330867 -0.10027421 -408.49823 0 270601 -408.49823 -408.49823 0.048362087 0.027436969 0.11954768 -0.0018983886 -408.49823 0 Loop time of 0.793199 on 1 procs for 519 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 = -408.493864592 -408.498234516 -408.498234516 Force two-norm initial, final = 0.859111 0.000129656 Force max component initial, final = 0.815963 0.000102312 Final line search alpha, max atom move = 1 0.000102312 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61935 | 0.61935 | 0.61935 | 0.0 | 78.08 Neigh | 0.078263 | 0.078263 | 0.078263 | 0.0 | 9.87 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 2.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.07 Other | | 0.07295 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270601 -408.5703 -408.5703 -274.20358 72.75339 -39.107799 -856.25634 -408.5703 0 270700 -408.57382 -408.57382 27.193061 -3.1849608 52.261744 32.5024 -408.57382 0 270800 -408.57387 -408.57387 -0.14946451 0.33737476 -0.56373177 -0.22203653 -408.57387 0 270900 -408.57387 -408.57387 -0.1493406 0.55271759 -0.14704385 -0.85369555 -408.57387 0 271000 -408.57387 -408.57387 -0.27985015 -0.53270611 -0.21569412 -0.091150237 -408.57387 0 271100 -408.57387 -408.57387 -0.00536764 -0.02026787 0.01146696 -0.0073020101 -408.57387 0 271200 -408.57387 -408.57387 -0.00033865657 0.00070960527 -0.0017249294 -6.4556591e-07 -408.57387 0 271214 -408.57387 -408.57387 -0.0007131483 -9.4963326e-05 -0.0012325109 -0.00081197071 -408.57387 0 Loop time of 0.897811 on 1 procs for 613 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 = -408.570297042 -408.573872671 -408.573872671 Force two-norm initial, final = 0.769211 1.44588e-06 Force max component initial, final = 0.732767 1.05453e-06 Final line search alpha, max atom move = 1 1.05453e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75043 | 0.75043 | 0.75043 | 0.0 | 83.58 Neigh | 0.039315 | 0.039315 | 0.039315 | 0.0 | 4.38 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 4.46 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.06721 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 271214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271214 -408.63314 -408.63314 -222.67794 21.872672 1.7172885 -691.62377 -408.63314 0 271300 -408.63607 -408.63607 0.19770566 -0.2200917 -13.753555 14.566763 -408.63607 0 271400 -408.63608 -408.63608 -0.33003347 -0.21212109 -1.0000482 0.22206889 -408.63608 0 271500 -408.63608 -408.63608 0.24592556 0.39217044 -0.05137086 0.39697711 -408.63608 0 271600 -408.63608 -408.63608 -0.37343764 0.1588618 -0.62775145 -0.65142328 -408.63608 0 271700 -408.63608 -408.63608 -5.3679861e-05 -1.613205e-05 -0.00031200129 0.00016709376 -408.63608 0 271800 -408.63608 -408.63608 9.2287079e-06 9.3624367e-06 1.1781392e-05 6.5422949e-06 -408.63608 0 271842 -408.63608 -408.63608 2.4541525e-06 -1.5300324e-06 4.2652355e-06 4.6272545e-06 -408.63608 0 Loop time of 0.913937 on 1 procs for 628 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 = -408.633144955 -408.636084197 -408.636084197 Force two-norm initial, final = 0.619416 5.61342e-09 Force max component initial, final = 0.591735 3.95959e-09 Final line search alpha, max atom move = 1 3.95959e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77627 | 0.77627 | 0.77627 | 0.0 | 84.94 Neigh | 0.043205 | 0.043205 | 0.043205 | 0.0 | 4.73 Comm | 0.023583 | 0.023583 | 0.023583 | 0.0 | 2.58 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.08 Other | | 0.07005 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271842 -408.67623 -408.67623 -149.2359 -37.993249 53.115631 -462.83009 -408.67623 0 271900 -408.67724 -408.67724 -25.837579 -23.603528 -46.398378 -7.5108321 -408.67724 0 272000 -408.67728 -408.67728 -0.14851202 -1.1896273 -0.78859816 1.5326894 -408.67728 0 272100 -408.67728 -408.67728 -0.11172314 0.12852689 -0.45435528 -0.009341034 -408.67728 0 272200 -408.67728 -408.67728 -0.32070131 -0.22141901 -0.42399959 -0.31668533 -408.67728 0 272300 -408.67728 -408.67728 -3.5364422e-06 7.2951648e-05 -7.1891909e-05 -1.1669066e-05 -408.67728 0 272400 -408.67728 -408.67728 -4.9474813e-08 -9.4234013e-08 -3.0293914e-08 -2.3896511e-08 -408.67728 0 272475 -408.67728 -408.67728 -1.7904155e-08 -3.0232681e-08 -1.3781984e-08 -9.6977985e-09 -408.67728 0 Loop time of 0.936704 on 1 procs for 633 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.676227208 -408.677275969 -408.677275969 Force two-norm initial, final = 0.418319 3.22287e-11 Force max component initial, final = 0.39591 2.58568e-11 Final line search alpha, max atom move = 1 2.58568e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7717 | 0.7717 | 0.7717 | 0.0 | 82.39 Neigh | 0.049984 | 0.049984 | 0.049984 | 0.0 | 5.34 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 2.61 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.08 Other | | 0.08968 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 272475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272475 -408.69427 -408.69427 -64.178552 -106.88562 105.99471 -191.64475 -408.69427 0 272500 -408.69444 -408.69444 36.56914 73.61164 20.054829 16.04095 -408.69444 0 272600 -408.69446 -408.69446 -4.867521 -2.0642443 -11.294906 -1.2434132 -408.69446 0 272700 -408.69446 -408.69446 -0.5643603 -1.0405602 -0.84551989 0.19299921 -408.69446 0 272800 -408.69446 -408.69446 0.22016547 -0.37537355 0.78803946 0.24783049 -408.69446 0 272900 -408.69446 -408.69446 0.18034741 0.11986879 0.28902433 0.13214911 -408.69446 0 273000 -408.69446 -408.69446 0.041116369 0.054698432 0.031337872 0.037312802 -408.69446 0 273100 -408.69446 -408.69446 0.0043626779 -0.0091363857 0.0092746709 0.012949749 -408.69446 0 273148 -408.69446 -408.69446 0.010582487 0.0056818872 0.019065605 0.006999967 -408.69446 0 Loop time of 1.64858 on 1 procs for 673 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 = -408.69427466 -408.694459253 -408.694459253 Force two-norm initial, final = 0.214653 1.92106e-05 Force max component initial, final = 0.163915 1.63045e-05 Final line search alpha, max atom move = 1 1.63045e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 86.77 Neigh | 0.049805 | 0.049805 | 0.049805 | 0.0 | 3.02 Comm | 0.039778 | 0.039778 | 0.039778 | 0.0 | 2.41 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.1276 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273148 -408.68711 -408.68711 24.114906 -173.99654 158.04886 88.292391 -408.68711 0 273169 -408.68717 -408.68717 15.487558 12.873624 20.88736 12.701692 -408.68717 0 Loop time of 0.100844 on 1 procs for 21 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.68711484 -408.687169721 -408.687169721 Force two-norm initial, final = 0.216045 0.0237662 Force max component initial, final = 0.148813 0.0178621 Final line search alpha, max atom move = 1.23082e-05 2.19851e-07 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088164 | 0.088164 | 0.088164 | 0.0 | 87.43 Neigh | 0.005615 | 0.005615 | 0.005615 | 0.0 | 5.57 Comm | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Other | | 0.005092 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273169 -408.65692 -408.65692 125.38576 -208.06578 221.33353 362.88953 -408.65692 0 273200 -408.6575 -408.6575 -8.164444 -24.918738 -4.5070173 4.9324235 -408.6575 0 273300 -408.65757 -408.65757 15.61579 15.349432 22.239344 9.2585924 -408.65757 0 273400 -408.65757 -408.65757 -0.014118862 0.0070790194 0.014969755 -0.064405361 -408.65757 0 273500 -408.65757 -408.65757 -0.0084828516 -0.011575871 0.12555384 -0.13942653 -408.65757 0 273600 -408.65757 -408.65757 -0.00040885241 -0.0004262773 -0.00050260074 -0.0002976792 -408.65757 0 273700 -408.65757 -408.65757 -6.7530069e-09 3.4465656e-08 -5.13281e-08 -3.3965765e-09 -408.65757 0 273753 -408.65757 -408.65757 3.079374e-08 2.7425749e-08 6.1348205e-08 3.6072668e-09 -408.65757 0 Loop time of 0.743261 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.656924519 -408.657570197 -408.657570197 Force two-norm initial, final = 0.415014 5.7671e-11 Force max component initial, final = 0.310369 5.24658e-11 Final line search alpha, max atom move = 1 5.24658e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62506 | 0.62506 | 0.62506 | 0.0 | 84.10 Neigh | 0.033285 | 0.033285 | 0.033285 | 0.0 | 4.48 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 2.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.08 Other | | 0.06246 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273753 -408.61114 -408.61114 169.42807 -249.25119 222.47759 535.05781 -408.61114 0 273800 -408.61244 -408.61244 16.030539 -17.686434 50.426533 15.351517 -408.61244 0 273900 -408.6125 -408.6125 -0.16433617 -1.7111082 1.3369562 -0.11885651 -408.6125 0 274000 -408.6125 -408.6125 1.5457692 2.2753856 0.7746326 1.5872893 -408.6125 0 274100 -408.6125 -408.6125 -0.32783771 -0.41450361 -0.58100539 0.01199587 -408.6125 0 274200 -408.6125 -408.6125 0.018262304 0.015493712 0.026934728 0.012358473 -408.6125 0 274300 -408.6125 -408.6125 0.0027176502 0.0019895756 0.0051969197 0.00096645522 -408.6125 0 274400 -408.6125 -408.6125 1.2522245e-05 4.9552699e-06 4.7153163e-05 -1.4541699e-05 -408.6125 0 274500 -408.6125 -408.6125 -4.4729385e-07 -3.0731891e-07 -4.8936706e-07 -5.4519559e-07 -408.6125 0 274600 -408.6125 -408.6125 -6.963908e-09 -4.5630993e-09 -6.4305296e-09 -9.8980949e-09 -408.6125 0 274644 -408.6125 -408.6125 1.4927051e-09 -7.2558659e-09 6.8071615e-09 4.9268196e-09 -408.6125 0 Loop time of 1.39861 on 1 procs for 891 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 = -408.611143973 -408.612496806 -408.612496806 Force two-norm initial, final = 0.557937 1.09148e-11 Force max component initial, final = 0.457664 6.20887e-12 Final line search alpha, max atom move = 1 6.20887e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 86.42 Neigh | 0.033404 | 0.033404 | 0.033404 | 0.0 | 2.39 Comm | 0.033926 | 0.033926 | 0.033926 | 0.0 | 2.43 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.07 Other | | 0.1213 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 274644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274644 -408.56881 -408.56881 164.41679 49.224054 -58.291742 502.31805 -408.56881 0 274700 -408.56992 -408.56992 -29.108046 -75.261725 27.143665 -39.206079 -408.56992 0 274800 -408.56996 -408.56996 0.49409991 0.84046893 1.2842935 -0.64246272 -408.56996 0 274900 -408.56996 -408.56996 -0.16836605 0.038374726 0.43942493 -0.98289782 -408.56996 0 275000 -408.56996 -408.56996 -0.31692762 1.4618682 1.7429081 -4.1555591 -408.56996 0 275100 -408.56996 -408.56996 -0.35703644 -0.8273313 -0.72161011 0.47783209 -408.56996 0 275200 -408.56996 -408.56996 -0.08762616 -0.054940665 -0.076588739 -0.13134908 -408.56996 0 275300 -408.56996 -408.56996 -0.13124363 -0.23165253 -0.21424882 0.052170451 -408.56996 0 275400 -408.56996 -408.56996 0.052374285 0.11329646 -0.10275213 0.14657852 -408.56996 0 275500 -408.56996 -408.56996 9.0375805e-05 0.0011084498 -0.00035725567 -0.0004800667 -408.56996 0 275600 -408.56996 -408.56996 7.2190999e-05 0.00010074634 4.8900658e-05 6.6926002e-05 -408.56996 0 275700 -408.56996 -408.56996 5.3752498e-08 4.3989823e-08 5.5348382e-08 6.1919289e-08 -408.56996 0 275708 -408.56996 -408.56996 1.4128581e-07 -1.0748783e-07 5.643232e-07 -3.2977931e-08 -408.56996 0 Loop time of 1.42883 on 1 procs for 1064 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 = -408.568809349 -408.569957134 -408.569957134 Force two-norm initial, final = 0.454527 5.51914e-10 Force max component initial, final = 0.429717 4.82867e-10 Final line search alpha, max atom move = 1 4.82867e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 86.58 Neigh | 0.016101 | 0.016101 | 0.016101 | 0.0 | 1.13 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 2.59 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.08 Other | | 0.1372 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 29 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 : 275708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275708 -408.50795 -408.50795 230.58497 -241.12871 205.57025 727.31335 -408.50795 0 275800 -408.5103 -408.5103 -13.525637 -34.83555 -2.2815457 -3.4598162 -408.5103 0 275900 -408.51033 -408.51033 5.5024294 3.4734503 8.7504256 4.2834124 -408.51033 0 276000 -408.51033 -408.51033 0.74840151 0.31650372 0.88215994 1.0465409 -408.51033 0 276100 -408.51033 -408.51033 -0.31350049 0.04237229 -0.40435435 -0.57851942 -408.51033 0 276200 -408.51033 -408.51033 -0.016932632 -0.061019789 0.076095332 -0.06587344 -408.51033 0 276251 -408.51033 -408.51033 0.088093666 0.07215634 0.10894272 0.083181934 -408.51033 0 Loop time of 0.702688 on 1 procs for 543 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 = -408.507946041 -408.510327631 -408.510327631 Force two-norm initial, final = 0.70524 0.000138946 Force max component initial, final = 0.622276 9.32156e-05 Final line search alpha, max atom move = 1 9.32156e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58874 | 0.58874 | 0.58874 | 0.0 | 83.78 Neigh | 0.033519 | 0.033519 | 0.033519 | 0.0 | 4.77 Comm | 0.020608 | 0.020608 | 0.020608 | 0.0 | 2.93 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.08 Other | | 0.05915 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 276251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276251 -408.44699 -408.44699 239.09889 -235.86757 200.56448 752.59976 -408.44699 0 276260 -408.44834 -408.44834 -49.63989 -167.09038 81.630182 -63.459469 -408.44834 0 Loop time of 0.070962 on 1 procs for 9 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.446987396 -408.448343643 -408.448343643 Force two-norm initial, final = 0.723559 0.188629 Force max component initial, final = 0.644032 0.14304 Final line search alpha, max atom move = 3.25143e-07 4.65084e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064235 | 0.064235 | 0.064235 | 0.0 | 90.52 Neigh | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 3.35 Comm | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.06 Other | | 0.003108 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 276260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276260 -408.38799 -408.38799 181.26922 -384.15588 265.4846 662.47894 -408.38799 0 276300 -408.39117 -408.39117 80.294476 110.8868 65.796146 64.200481 -408.39117 0 276400 -408.39169 -408.39169 -0.49727288 0.36553112 -1.5352935 -0.32205628 -408.39169 0 276500 -408.3917 -408.3917 1.1119355 0.82194813 1.5401353 0.97372301 -408.3917 0 276600 -408.3917 -408.3917 -0.065843524 -0.05961109 -0.079750177 -0.058169304 -408.3917 0 276700 -408.3917 -408.3917 -0.00053062081 -0.00032298578 -0.00093730256 -0.00033157409 -408.3917 0 276800 -408.3917 -408.3917 -4.3251927e-06 1.5050609e-05 -3.3217168e-05 5.1909804e-06 -408.3917 0 276900 -408.3917 -408.3917 -1.3946532e-08 -3.0436179e-07 3.4300213e-07 -8.0479938e-08 -408.3917 0 276954 -408.3917 -408.3917 -1.1293653e-08 -1.1377618e-07 -3.9089375e-08 1.1898459e-07 -408.3917 0 Loop time of 0.959139 on 1 procs for 694 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 = -408.387987377 -408.391696194 -408.391696194 Force two-norm initial, final = 0.712694 1.54441e-10 Force max component initial, final = 0.567047 1.01832e-10 Final line search alpha, max atom move = 1 1.01832e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81619 | 0.81619 | 0.81619 | 0.0 | 85.10 Neigh | 0.048561 | 0.048561 | 0.048561 | 0.0 | 5.06 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 2.59 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.0687 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 276954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276954 -408.33983 -408.33983 201.54338 -182.4964 155.3046 631.82195 -408.33983 0 277000 -408.34128 -408.34128 42.46258 71.80931 74.802041 -19.223611 -408.34128 0 277100 -408.34137 -408.34137 -4.0471158 -2.7739248 -2.4148534 -6.9525693 -408.34137 0 277200 -408.34137 -408.34137 0.23141314 0.39907278 0.14140219 0.15376445 -408.34137 0 277300 -408.34137 -408.34137 0.16378914 0.21486808 0.0013579865 0.27514137 -408.34137 0 277400 -408.34137 -408.34137 -0.013265526 -0.0089792269 -0.0094156814 -0.021401668 -408.34137 0 277500 -408.34137 -408.34137 0.0012816096 0.003089255 -0.00089235632 0.0016479301 -408.34137 0 277600 -408.34137 -408.34137 -9.840597e-06 -9.3361037e-06 -7.89443e-06 -1.2291257e-05 -408.34137 0 277700 -408.34137 -408.34137 -4.5125076e-08 -4.5202005e-08 -4.8214228e-08 -4.1958996e-08 -408.34137 0 277792 -408.34137 -408.34137 5.5272079e-09 4.4488167e-09 3.506056e-09 8.6267511e-09 -408.34137 0 Loop time of 1.04192 on 1 procs for 838 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 = -408.339832 -408.341365332 -408.341365332 Force two-norm initial, final = 0.600788 9.97229e-12 Force max component initial, final = 0.540895 7.38455e-12 Final line search alpha, max atom move = 1 7.38455e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91027 | 0.91027 | 0.91027 | 0.0 | 87.36 Neigh | 0.019901 | 0.019901 | 0.019901 | 0.0 | 1.91 Comm | 0.027927 | 0.027927 | 0.027927 | 0.0 | 2.68 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.08 Other | | 0.0828 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 277792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277792 -408.30021 -408.30021 160.62999 -145.76173 123.39116 504.26053 -408.30021 0 277793 -408.30021 -408.30021 160.62999 -145.76173 123.39116 504.26053 -408.30021 0 Loop time of 0.0271609 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.300205753 -408.300205753 -408.300205753 Force two-norm initial, final = 0.479844 0.479844 Force max component initial, final = 0.431769 0.431769 Final line search alpha, max atom move = 4.41752e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022651 | 0.022651 | 0.022651 | 0.0 | 83.40 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 5.30 Comm | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.08 Other | | 0.002225 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277793 -408.26837 -408.26837 285.83609 -255.50648 216.63378 896.38096 -408.26837 0 277800 -408.27071 -408.27071 107.0681 121.76798 90.878631 108.55768 -408.27071 0 277900 -408.27177 -408.27177 4.9456054 2.9479149 7.4036477 4.4852537 -408.27177 0 278000 -408.27179 -408.27179 0.27788329 0.77828918 0.46963284 -0.41427216 -408.27179 0 278100 -408.27179 -408.27179 0.36728052 0.82038334 0.45144466 -0.16998644 -408.27179 0 278200 -408.27179 -408.27179 0.024398572 0.011399242 0.04945084 0.012345633 -408.27179 0 278300 -408.27179 -408.27179 0.00034596636 0.0010740039 -0.00045550521 0.00041940035 -408.27179 0 278400 -408.27179 -408.27179 2.6921462e-05 3.4286289e-05 7.6210929e-05 -2.9732833e-05 -408.27179 0 278434 -408.27179 -408.27179 5.1807172e-06 2.8757254e-07 4.2874796e-06 1.0967099e-05 -408.27179 0 Loop time of 0.738378 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.268370762 -408.271793377 -408.271793377 Force two-norm initial, final = 0.851246 1.22901e-08 Force max component initial, final = 0.767518 9.38934e-09 Final line search alpha, max atom move = 1 9.38934e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62305 | 0.62305 | 0.62305 | 0.0 | 84.38 Neigh | 0.034685 | 0.034685 | 0.034685 | 0.0 | 4.70 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 2.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.08 Other | | 0.05866 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278434 -408.25421 -408.25421 70.228847 -61.651531 50.716115 221.62196 -408.25421 0 278500 -408.25442 -408.25442 -3.517638 -8.0744188 -1.3370927 -1.1414026 -408.25442 0 278600 -408.25442 -408.25442 -0.16656901 0.45947399 -0.015998743 -0.94318227 -408.25442 0 278700 -408.25442 -408.25442 -0.002847914 -0.0020488546 -0.0034971791 -0.0029977084 -408.25442 0 278768 -408.25442 -408.25442 -0.00045503741 -0.00042851703 -0.00042856001 -0.00050803518 -408.25442 0 Loop time of 0.462221 on 1 procs for 334 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 = -408.2542072 -408.254420053 -408.254420053 Force two-norm initial, final = 0.20938 6.78203e-07 Force max component initial, final = 0.189811 4.351e-07 Final line search alpha, max atom move = 1 4.351e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39944 | 0.39944 | 0.39944 | 0.0 | 86.42 Neigh | 0.017911 | 0.017911 | 0.017911 | 0.0 | 3.88 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 2.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.07 Other | | 0.03279 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278768 -408.24929 -408.24929 21.004635 -16.317722 15.258065 64.073563 -408.24929 0 278800 -408.24931 -408.24931 0.41330323 -1.3217314 0.72554961 1.8360915 -408.24931 0 278900 -408.24931 -408.24931 -0.095172333 -0.10832241 0.044693812 -0.2218884 -408.24931 0 279000 -408.24931 -408.24931 -0.13766055 -0.043811454 -0.19804933 -0.17112087 -408.24931 0 279100 -408.24931 -408.24931 -0.0051658067 -0.0073491873 0.052057372 -0.060205605 -408.24931 0 279200 -408.24931 -408.24931 -0.00014280975 -0.00019527115 -0.00012006788 -0.00011309021 -408.24931 0 279300 -408.24931 -408.24931 -1.7613686e-09 -2.4784041e-09 -4.0712361e-09 1.2655344e-09 -408.24931 0 279365 -408.24931 -408.24931 -2.6960933e-09 -4.7004877e-09 2.6657965e-10 -3.6543717e-09 -408.24931 0 Loop time of 0.884159 on 1 procs for 597 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 = -408.249289066 -408.249307039 -408.249307039 Force two-norm initial, final = 0.0603353 7.45918e-12 Force max component initial, final = 0.0548802 4.02619e-12 Final line search alpha, max atom move = 1 4.02619e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77597 | 0.77597 | 0.77597 | 0.0 | 87.76 Neigh | 0.0047772 | 0.0047772 | 0.0047772 | 0.0 | 0.54 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 2.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.07 Other | | 0.08123 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 279365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279365 -408.25672 -408.25672 -29.336758 26.920949 -21.284439 -93.646783 -408.25672 0 279400 -408.25675 -408.25675 1.2750749 1.3040454 1.0201527 1.5010265 -408.25675 0 279500 -408.25675 -408.25675 2.4136432 2.7294002 2.2084095 2.3031199 -408.25675 0 279600 -408.25675 -408.25675 -0.37541357 -0.78705899 -0.67852384 0.33934212 -408.25675 0 279700 -408.25675 -408.25675 0.13846646 0.095546534 0.34774953 -0.027896698 -408.25675 0 279767 -408.25675 -408.25675 0.0029366275 0.0046910934 -0.005602345 0.0097211342 -408.25675 0 Loop time of 0.573888 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.256715731 -408.25675423 -408.25675423 Force two-norm initial, final = 0.088605 1.907e-05 Force max component initial, final = 0.0802119 8.32661e-06 Final line search alpha, max atom move = 1 8.32661e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49219 | 0.49219 | 0.49219 | 0.0 | 85.76 Neigh | 0.01387 | 0.01387 | 0.01387 | 0.0 | 2.42 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 2.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.08 Other | | 0.05107 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279767 -408.27658 -408.27658 -79.654076 65.742455 -55.569015 -249.13567 -408.27658 0 279800 -408.27683 -408.27683 -35.061531 -70.337536 -8.8857284 -25.96133 -408.27683 0 279900 -408.27685 -408.27685 1.2907985 1.2865509 1.4140502 1.1717944 -408.27685 0 280000 -408.27685 -408.27685 0.50199264 0.63416439 0.4504899 0.42132361 -408.27685 0 280100 -408.27685 -408.27685 -0.023084165 0.10605785 0.016386697 -0.19169704 -408.27685 0 280200 -408.27685 -408.27685 0.0022221213 0.00071891738 0.0016236604 0.0043237861 -408.27685 0 280300 -408.27685 -408.27685 5.6712919e-06 -1.3967299e-05 5.8580721e-05 -2.7599547e-05 -408.27685 0 280400 -408.27685 -408.27685 2.0750676e-06 3.4273617e-06 -4.507092e-07 3.2485502e-06 -408.27685 0 280500 -408.27685 -408.27685 -3.3857293e-09 2.8044995e-09 -1.3041655e-08 7.9967998e-11 -408.27685 0 280562 -408.27685 -408.27685 -1.0392002e-10 -1.3247208e-09 1.029737e-09 -1.6776301e-11 -408.27685 0 Loop time of 1.34502 on 1 procs for 795 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 = -408.276575083 -408.276847497 -408.276847497 Force two-norm initial, final = 0.234144 3.66257e-12 Force max component initial, final = 0.213388 1.13449e-12 Final line search alpha, max atom move = 1 1.13449e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 86.46 Neigh | 0.029688 | 0.029688 | 0.029688 | 0.0 | 2.21 Comm | 0.048877 | 0.048877 | 0.048877 | 0.0 | 3.63 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.07 Other | | 0.1024 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 280562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280562 -408.30791 -408.30791 -123.78367 107.97668 -91.046761 -388.28093 -408.30791 0 280600 -408.30855 -408.30855 24.398402 27.61432 28.997629 16.583258 -408.30855 0 280700 -408.30859 -408.30859 1.4034665 0.69114402 0.3079404 3.2113151 -408.30859 0 280800 -408.30859 -408.30859 0.16548836 0.81104204 -0.61722482 0.30264785 -408.30859 0 280900 -408.30859 -408.30859 0.098911626 0.44959747 -0.18847943 0.035616841 -408.30859 0 281000 -408.30859 -408.30859 -0.00085752615 0.0044291087 -0.0041759717 -0.0028257155 -408.30859 0 281100 -408.30859 -408.30859 -1.2583561e-06 -1.8713727e-07 -3.6717858e-06 8.3854817e-08 -408.30859 0 281200 -408.30859 -408.30859 3.5138454e-07 4.0327444e-07 3.1500206e-07 3.3587712e-07 -408.30859 0 281300 -408.30859 -408.30859 -2.0488975e-08 -2.6567572e-08 -1.8397448e-08 -1.6501905e-08 -408.30859 0 281309 -408.30859 -408.30859 2.8236792e-09 1.0872432e-09 -2.2165686e-09 9.6003628e-09 -408.30859 0 Loop time of 1.10904 on 1 procs for 747 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 = -408.30790985 -408.308589376 -408.308589376 Force two-norm initial, final = 0.367166 8.79459e-12 Force max component initial, final = 0.332542 8.22266e-12 Final line search alpha, max atom move = 1 8.22266e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94336 | 0.94336 | 0.94336 | 0.0 | 85.06 Neigh | 0.02752 | 0.02752 | 0.02752 | 0.0 | 2.48 Comm | 0.02691 | 0.02691 | 0.02691 | 0.0 | 2.43 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.08 Other | | 0.1102 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 281309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281309 -408.35015 -408.35015 -164.95217 143.09517 -124.22624 -513.72546 -408.35015 0 281312 -408.35062 -408.35062 37.52583 70.025161 14.506334 28.045995 -408.35062 0 Loop time of 0.0314832 on 1 procs for 3 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.350145614 -408.350617494 -408.350617494 Force two-norm initial, final = 0.486645 0.144173 Force max component initial, final = 0.439926 0.0599477 Final line search alpha, max atom move = 3.18169e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026328 | 0.026328 | 0.026328 | 0.0 | 83.63 Neigh | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 4.31 Comm | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002824 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 281312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281312 -408.39764 -408.39764 -148.23732 238.89882 -127.47966 -556.13113 -408.39764 0 281400 -408.40312 -408.40312 12.756341 17.80856 5.2190774 15.241385 -408.40312 0 281500 -408.40314 -408.40314 -0.11056686 0.22508946 0.32280037 -0.87959042 -408.40314 0 281600 -408.40314 -408.40314 -0.27349507 -0.20131608 -0.15265193 -0.46651719 -408.40314 0 281700 -408.40314 -408.40314 0.14217813 0.17608204 -0.099266891 0.34971923 -408.40314 0 281800 -408.40314 -408.40314 0.00085297379 0.023023931 -0.19518706 0.17472205 -408.40314 0 281900 -408.40314 -408.40314 0.0001117147 7.6935627e-05 0.0011337162 -0.00087550772 -408.40314 0 282000 -408.40314 -408.40314 -3.2598086e-06 1.5979175e-05 2.3955172e-07 -2.5998152e-05 -408.40314 0 282075 -408.40314 -408.40314 2.5467608e-09 1.5249445e-09 6.5921666e-09 -4.7682875e-10 -408.40314 0 Loop time of 1.17735 on 1 procs for 763 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 = -408.397640763 -408.403139746 -408.403139746 Force two-norm initial, final = 0.597605 1.29679e-11 Force max component initial, final = 0.47617 5.64379e-12 Final line search alpha, max atom move = 1 5.64379e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99203 | 0.99203 | 0.99203 | 0.0 | 84.26 Neigh | 0.03716 | 0.03716 | 0.03716 | 0.0 | 3.16 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 2.45 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.1183 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 282075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282075 -408.45968 -408.45968 -220.1737 198.3532 -173.99943 -684.87487 -408.45968 0 282100 -408.46166 -408.46166 12.545938 36.104915 -4.064277 5.5971751 -408.46166 0 282200 -408.46188 -408.46188 -7.3126998 -15.213519 19.156651 -25.881232 -408.46188 0 282300 -408.46189 -408.46189 -0.52224336 1.7384371 -1.3666925 -1.9384746 -408.46189 0 282400 -408.46189 -408.46189 0.080847637 0.28389951 -0.01284883 -0.028507768 -408.46189 0 282500 -408.46189 -408.46189 0.00033760929 0.0071804543 -0.013267219 0.0070995924 -408.46189 0 282600 -408.46189 -408.46189 9.1463288e-06 2.936845e-05 -1.0725498e-05 8.7960344e-06 -408.46189 0 282638 -408.46189 -408.46189 -3.2842615e-08 2.0642754e-08 -4.0175638e-08 -7.8994962e-08 -408.46189 0 Loop time of 0.742768 on 1 procs for 563 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 = -408.459679655 -408.461890414 -408.461890414 Force two-norm initial, final = 0.652292 3.09067e-10 Force max component initial, final = 0.58629 8.11476e-11 Final line search alpha, max atom move = 1 8.11476e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62056 | 0.62056 | 0.62056 | 0.0 | 83.55 Neigh | 0.036947 | 0.036947 | 0.036947 | 0.0 | 4.97 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 2.93 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.09 Other | | 0.0627 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 282638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282638 -408.52102 -408.52102 -227.10701 219.37751 -186.61224 -714.08629 -408.52102 0 282700 -408.52357 -408.52357 15.353539 -7.6023533 41.162756 12.500214 -408.52357 0 282800 -408.52363 -408.52363 2.7117287 2.5140709 9.5357697 -3.9146545 -408.52363 0 282900 -408.52363 -408.52363 -0.1811802 -0.035761353 -0.13766759 -0.37011165 -408.52363 0 283000 -408.52363 -408.52363 0.36545383 0.32980747 0.33297981 0.43357423 -408.52363 0 283100 -408.52363 -408.52363 -0.00034083175 0.0023249092 -0.0015618685 -0.001785536 -408.52363 0 283160 -408.52363 -408.52363 -0.00012380456 -0.00011873999 -2.2406048e-05 -0.00023026765 -408.52363 0 Loop time of 0.684304 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.521022534 -408.523629098 -408.523629098 Force two-norm initial, final = 0.683851 3.18974e-07 Force max component initial, final = 0.611173 1.9711e-07 Final line search alpha, max atom move = 1 1.9711e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56919 | 0.56919 | 0.56919 | 0.0 | 83.18 Neigh | 0.037611 | 0.037611 | 0.037611 | 0.0 | 5.50 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 2.94 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.08 Other | | 0.05669 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 283160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283160 -408.58031 -408.58031 -213.69063 221.23012 -191.4342 -670.86781 -408.58031 0 283200 -408.58241 -408.58241 -3.041473 -13.04283 13.579792 -9.66138 -408.58241 0 283300 -408.58252 -408.58252 -1.5470446 -6.927559 -1.7100799 3.9965051 -408.58252 0 283400 -408.58252 -408.58252 1.321579 -3.1650719 4.3670463 2.7627628 -408.58252 0 283500 -408.58252 -408.58252 -0.073075363 0.008587385 -0.31821294 0.090399464 -408.58252 0 283600 -408.58252 -408.58252 -0.0046275501 -0.0044723467 0.017820434 -0.027230738 -408.58252 0 283700 -408.58252 -408.58252 -1.9146213e-05 0.00030170023 -0.00026986314 -8.9275724e-05 -408.58252 0 283800 -408.58252 -408.58252 -4.4934202e-07 -1.2975503e-06 2.658613e-06 -2.7090887e-06 -408.58252 0 283803 -408.58252 -408.58252 8.7323915e-07 3.4683878e-06 -5.6013532e-07 -2.8853505e-07 -408.58252 0 Loop time of 0.868285 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.580314668 -408.582518412 -408.582518412 Force two-norm initial, final = 0.650337 3.07862e-09 Force max component initial, final = 0.574066 2.96658e-09 Final line search alpha, max atom move = 1 2.96658e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71948 | 0.71948 | 0.71948 | 0.0 | 82.86 Neigh | 0.04958 | 0.04958 | 0.04958 | 0.0 | 5.71 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 2.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.08 Other | | 0.07264 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 283803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283803 -408.63124 -408.63124 -180.93769 212.9552 -185.92584 -569.84244 -408.63124 0 283900 -408.63285 -408.63285 -7.857306 -2.8836855 -4.4583264 -16.229906 -408.63285 0 284000 -408.63286 -408.63286 -0.47537176 -2.362496 -0.17210391 1.1084846 -408.63286 0 284100 -408.63286 -408.63286 -0.024198101 1.0204843 0.25458895 -1.3476676 -408.63286 0 284200 -408.63286 -408.63286 0.054389361 0.19418623 -0.20823849 0.17722035 -408.63286 0 284300 -408.63286 -408.63286 0.0015237751 -0.0013405288 0.0012795872 0.004632267 -408.63286 0 284400 -408.63286 -408.63286 0.00025392163 0.00028745398 0.00012334917 0.00035096174 -408.63286 0 284500 -408.63286 -408.63286 8.3925528e-06 -2.6190078e-05 4.2929466e-05 8.4382707e-06 -408.63286 0 284600 -408.63286 -408.63286 -7.8830578e-08 -1.1438441e-07 -4.4752925e-08 -7.7354397e-08 -408.63286 0 284700 -408.63286 -408.63286 -1.5267284e-09 -3.8010762e-09 1.9143824e-09 -2.6934913e-09 -408.63286 0 284706 -408.63286 -408.63286 -2.5463391e-09 -4.7446364e-09 3.525828e-09 -6.420209e-09 -408.63286 0 Loop time of 1.41193 on 1 procs for 903 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 = -408.631243454 -408.63285933 -408.63285933 Force two-norm initial, final = 0.564572 7.72502e-12 Force max component initial, final = 0.487528 5.49353e-12 Final line search alpha, max atom move = 1 5.49353e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 84.39 Neigh | 0.037299 | 0.037299 | 0.037299 | 0.0 | 2.64 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 5.62 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.07 Other | | 0.1026 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 67 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 : 284706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284706 -408.66714 -408.66714 -125.33831 184.98039 -163.60826 -397.38706 -408.66714 0 284800 -408.66793 -408.66793 -0.53494618 -2.0580102 -1.0007167 1.4538884 -408.66793 0 284900 -408.66794 -408.66794 0.063269488 0.13191852 0.13728709 -0.079397143 -408.66794 0 285000 -408.66794 -408.66794 0.34734683 0.31795585 0.12654925 0.59753538 -408.66794 0 285100 -408.66794 -408.66794 -0.0086259673 -0.023709677 -0.0096384277 0.0074702032 -408.66794 0 285200 -408.66794 -408.66794 0.00099498834 0.00097712797 0.0014006339 0.00060720316 -408.66794 0 285300 -408.66794 -408.66794 -6.5173798e-05 -0.00011375227 4.8392137e-05 -0.00013016126 -408.66794 0 285400 -408.66794 -408.66794 -1.0108294e-07 -4.8857856e-07 -1.7035696e-07 3.5568671e-07 -408.66794 0 285500 -408.66794 -408.66794 1.4887381e-09 7.3780142e-09 5.7854081e-09 -8.6972082e-09 -408.66794 0 285544 -408.66794 -408.66794 3.364787e-09 2.243336e-09 3.2181772e-09 4.6328478e-09 -408.66794 0 Loop time of 1.09188 on 1 procs for 838 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 = -408.667136521 -408.667936918 -408.667936918 Force two-norm initial, final = 0.413929 5.43538e-12 Force max component initial, final = 0.339932 3.96341e-12 Final line search alpha, max atom move = 1 3.96341e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92309 | 0.92309 | 0.92309 | 0.0 | 84.54 Neigh | 0.044371 | 0.044371 | 0.044371 | 0.0 | 4.06 Comm | 0.031759 | 0.031759 | 0.031759 | 0.0 | 2.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.08 Other | | 0.09158 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 285544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285544 -408.68194 -408.68194 -50.490541 138.80443 -127.59092 -162.68514 -408.68194 0 285600 -408.68208 -408.68208 1.1919347 -3.8405701 6.0521163 1.3642578 -408.68208 0 285700 -408.68208 -408.68208 -1.5217495 -1.8799956 0.29678532 -2.9820382 -408.68208 0 285800 -408.68208 -408.68208 -0.013171107 -0.24964113 1.1512562 -0.94112838 -408.68208 0 285900 -408.68208 -408.68208 0.30867114 -0.66249974 0.90143701 0.68707616 -408.68208 0 286000 -408.68208 -408.68208 -0.0016143837 -0.0046467149 0.0095493858 -0.0097458221 -408.68208 0 286100 -408.68208 -408.68208 1.793781e-05 -4.5343713e-05 4.5349085e-05 5.3808058e-05 -408.68208 0 286200 -408.68208 -408.68208 -1.9974148e-06 -6.8303563e-06 4.7077048e-06 -3.869593e-06 -408.68208 0 286300 -408.68208 -408.68208 9.7958615e-10 4.063219e-09 -8.7633304e-11 -1.0368272e-09 -408.68208 0 286328 -408.68208 -408.68208 7.1425086e-09 1.408338e-08 3.4221054e-09 3.92204e-09 -408.68208 0 Loop time of 1.00777 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.681938309 -408.682081483 -408.682081483 Force two-norm initial, final = 0.217317 1.32001e-11 Force max component initial, final = 0.13915 1.20436e-11 Final line search alpha, max atom move = 1 1.20436e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87563 | 0.87563 | 0.87563 | 0.0 | 86.89 Neigh | 0.015859 | 0.015859 | 0.015859 | 0.0 | 1.57 Comm | 0.028228 | 0.028228 | 0.028228 | 0.0 | 2.80 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.08 Other | | 0.08705 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 286328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286328 -408.67107 -408.67107 42.174254 82.6046 -78.661483 122.57965 -408.67107 0 286400 -408.67115 -408.67115 -2.2432916 7.6964036 -1.57183 -12.854448 -408.67115 0 286500 -408.67115 -408.67115 -0.47251976 -0.72410562 -0.9233954 0.22994175 -408.67115 0 286600 -408.67115 -408.67115 -0.21628205 -0.41157022 -0.32564039 0.088364452 -408.67115 0 286700 -408.67115 -408.67115 -0.0033816542 -0.0063966443 -0.0059265513 0.002178233 -408.67115 0 286701 -408.67115 -408.67115 0.050919067 0.042005015 0.05186751 0.058884676 -408.67115 0 Loop time of 0.492376 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.67107351 -408.671146069 -408.671146069 Force two-norm initial, final = 0.146729 7.82097e-05 Force max component initial, final = 0.104842 5.03625e-05 Final line search alpha, max atom move = 1 5.03625e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42529 | 0.42529 | 0.42529 | 0.0 | 86.37 Neigh | 0.010093 | 0.010093 | 0.010093 | 0.0 | 2.05 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.82 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04258 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 286701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286701 -408.63563 -408.63563 129.87666 9.0970393 -27.152546 407.68547 -408.63563 0 286800 -408.6364 -408.6364 -0.7387824 -2.0207389 -0.30948258 0.11387433 -408.6364 0 286900 -408.6364 -408.6364 0.187447 0.21606606 0.51939824 -0.17312331 -408.6364 0 287000 -408.6364 -408.6364 0.094563421 0.17498824 -0.020706244 0.12940826 -408.6364 0 287100 -408.6364 -408.6364 0.0026428218 0.18556958 -0.33156062 0.15391951 -408.6364 0 287167 -408.6364 -408.6364 0.027342471 0.02727389 0.035909598 0.018843926 -408.6364 0 Loop time of 0.603241 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.635627486 -408.636398308 -408.636398308 Force two-norm initial, final = 0.366024 4.19095e-05 Force max component initial, final = 0.348703 3.07184e-05 Final line search alpha, max atom move = 1 3.07184e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 85.43 Neigh | 0.019462 | 0.019462 | 0.019462 | 0.0 | 3.23 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.86 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.05059 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 287167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287167 -408.57868 -408.57868 212.3846 -52.997416 24.182858 665.96835 -408.57868 0 287200 -408.58054 -408.58054 -141.67397 -35.902681 -247.32637 -141.79285 -408.58054 0 287300 -408.58069 -408.58069 6.242573 27.209431 5.701379 -14.183091 -408.58069 0 287400 -408.58069 -408.58069 -0.0010966936 -0.050850381 -0.056643239 0.10420354 -408.58069 0 287500 -408.58069 -408.58069 -0.018425158 -0.011908164 -0.022764359 -0.020602951 -408.58069 0 287600 -408.58069 -408.58069 -3.2387894e-06 -9.1574261e-06 -1.1581981e-05 1.1023039e-05 -408.58069 0 287700 -408.58069 -408.58069 -2.4625423e-08 -2.2178969e-08 -1.7573064e-08 -3.4124236e-08 -408.58069 0 287728 -408.58069 -408.58069 5.6863378e-08 5.4508005e-08 6.1609258e-08 5.447287e-08 -408.58069 0 Loop time of 0.760455 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.578680413 -408.580692248 -408.580692248 Force two-norm initial, final = 0.598503 8.52455e-11 Force max component initial, final = 0.569677 5.27096e-11 Final line search alpha, max atom move = 1 5.27096e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64154 | 0.64154 | 0.64154 | 0.0 | 84.36 Neigh | 0.032008 | 0.032008 | 0.032008 | 0.0 | 4.21 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 2.87 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.0643 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 287728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287728 -408.50609 -408.50609 279.34036 -104.59363 68.730025 873.88468 -408.50609 0 287800 -408.50936 -408.50936 -2.5825684 -3.0732484 -4.6473895 -0.027067336 -408.50936 0 287900 -408.50941 -408.50941 -1.4478062 -0.73323226 -1.7381183 -1.872068 -408.50941 0 288000 -408.50941 -408.50941 -0.17853892 -0.16857665 0.36332617 -0.73036629 -408.50941 0 288100 -408.50941 -408.50941 -0.0094314439 -0.013603762 -0.013624159 -0.0010664109 -408.50941 0 288115 -408.50941 -408.50941 0.00017027769 0.0010298429 0.0025119834 -0.0030309933 -408.50941 0 Loop time of 0.582645 on 1 procs for 387 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 = -408.506091746 -408.509414136 -408.509414136 Force two-norm initial, final = 0.78877 5.03298e-06 Force max component initial, final = 0.747657 2.59273e-06 Final line search alpha, max atom move = 1 2.59273e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48004 | 0.48004 | 0.48004 | 0.0 | 82.39 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 7.20 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 2.79 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.08 Other | | 0.04387 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 288115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288115 -408.42674 -408.42674 311.87785 -140.51903 94.752724 981.39986 -408.42674 0 288200 -408.43082 -408.43082 -3.5111216 0.32561443 -3.2993498 -7.5596294 -408.43082 0 288300 -408.43089 -408.43089 1.3067068 2.9158562 1.148622 -0.14435794 -408.43089 0 288400 -408.4309 -408.4309 0.25378637 0.42983539 0.16365492 0.16786879 -408.4309 0 288500 -408.4309 -408.4309 -0.22570609 -0.20705352 -0.301054 -0.16901074 -408.4309 0 288600 -408.4309 -408.4309 -0.0055353732 -0.0052328457 -0.005476579 -0.0058966949 -408.4309 0 288700 -408.4309 -408.4309 0.00017914053 0.00023424143 0.00016376201 0.00013941816 -408.4309 0 288800 -408.4309 -408.4309 2.2912099e-07 -9.4519941e-08 4.7385198e-07 3.0803095e-07 -408.4309 0 288870 -408.4309 -408.4309 -1.195792e-08 -5.0878797e-09 -1.1733115e-08 -1.9052766e-08 -408.4309 0 Loop time of 1.04781 on 1 procs for 755 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 = -408.426741304 -408.43089609 -408.43089609 Force two-norm initial, final = 0.889755 2.61375e-11 Force max component initial, final = 0.839832 1.63015e-11 Final line search alpha, max atom move = 1 1.63015e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87348 | 0.87348 | 0.87348 | 0.0 | 83.36 Neigh | 0.056099 | 0.056099 | 0.056099 | 0.0 | 5.35 Comm | 0.030301 | 0.030301 | 0.030301 | 0.0 | 2.89 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Other | | 0.08694 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 288870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288870 -408.34679 -408.34679 321.3011 -165.35132 110.72222 1018.5324 -408.34679 0 288900 -408.35089 -408.35089 5.8093169 -16.763052 33.505961 0.68504215 -408.35089 0 289000 -408.35117 -408.35117 -1.3383104 1.1721047 -1.6310169 -3.5560191 -408.35117 0 289100 -408.35119 -408.35119 -0.073274104 -1.4282052 0.050182607 1.1582003 -408.35119 0 289200 -408.35119 -408.35119 0.027046838 0.02236183 0.025730267 0.033048418 -408.35119 0 289300 -408.35119 -408.35119 -6.1756279e-06 -3.9707827e-05 1.5783975e-05 5.3969679e-06 -408.35119 0 289400 -408.35119 -408.35119 -3.3597258e-06 -4.2570513e-06 -3.9075765e-06 -1.9145495e-06 -408.35119 0 289467 -408.35119 -408.35119 -2.2975845e-08 -2.325702e-08 -3.5958543e-08 -9.711972e-09 -408.35119 0 Loop time of 0.765522 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.346785444 -408.351185999 -408.351185999 Force two-norm initial, final = 0.926429 4.88107e-11 Force max component initial, final = 0.871837 3.07861e-11 Final line search alpha, max atom move = 1 3.07861e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64455 | 0.64455 | 0.64455 | 0.0 | 84.20 Neigh | 0.034781 | 0.034781 | 0.034781 | 0.0 | 4.54 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 2.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.06334 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 289467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289467 -408.27059 -408.27059 313.54528 -166.81262 115.31282 992.13564 -408.27059 0 289500 -408.2745 -408.2745 -19.254188 -5.9953466 -31.992072 -19.775145 -408.2745 0 289600 -408.2747 -408.2747 2.0411066 1.6995992 2.1887287 2.2349918 -408.2747 0 289700 -408.2747 -408.2747 -2.0802253 -3.610724 0.024820461 -2.6547722 -408.2747 0 289800 -408.2747 -408.2747 -0.34958867 -0.65189578 -0.44945746 0.052587225 -408.2747 0 289900 -408.2747 -408.2747 -0.74385087 -1.1723338 -1.5445613 0.48534246 -408.2747 0 290000 -408.2747 -408.2747 -0.0076614032 -0.0083337405 0.015734255 -0.030384724 -408.2747 0 290073 -408.2747 -408.2747 0.0057007259 -0.0273275 0.015510214 0.028919464 -408.2747 0 Loop time of 0.953128 on 1 procs for 606 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.270592352 -408.274704705 -408.274704705 Force two-norm initial, final = 0.903292 4.4375e-05 Force max component initial, final = 0.849479 2.47577e-05 Final line search alpha, max atom move = 1 2.47577e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76297 | 0.76297 | 0.76297 | 0.0 | 80.05 Neigh | 0.07664 | 0.07664 | 0.07664 | 0.0 | 8.04 Comm | 0.024277 | 0.024277 | 0.024277 | 0.0 | 2.55 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.08845 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 290073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290073 -408.20206 -408.20206 286.96678 -161.44887 110.11443 912.23477 -408.20206 0 290075 -408.20222 -408.20222 -52.300012 -321.12912 -137.0494 301.27849 -408.20222 0 Loop time of 0.0345621 on 1 procs for 2 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.202058925 -408.202218834 -408.202218834 Force two-norm initial, final = 0.831576 0.456381 Force max component initial, final = 0.781287 0.275111 Final line search alpha, max atom move = 3.4665e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027614 | 0.027614 | 0.027614 | 0.0 | 79.90 Neigh | 0.0030694 | 0.0030694 | 0.0030694 | 0.0 | 8.88 Comm | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002762 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 290075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290075 -408.13325 -408.13325 220.33538 -480.58149 -30.135863 1171.7235 -408.13325 0 290100 -408.14391 -408.14391 -24.928033 -17.263375 44.778045 -102.29877 -408.14391 0 290200 -408.14509 -408.14509 -5.3271717 -0.086774368 16.719848 -32.614589 -408.14509 0 290300 -408.14511 -408.14511 0.31483433 2.3858284 2.956118 -4.3974434 -408.14511 0 290400 -408.14511 -408.14511 0.077339074 0.013440176 0.022801392 0.19577565 -408.14511 0 290500 -408.14511 -408.14511 -0.011147427 0.0016400543 -0.042037049 0.0069547139 -408.14511 0 290600 -408.14511 -408.14511 0.00028574996 -0.007178164 -0.00091197439 0.0089473882 -408.14511 0 290700 -408.14511 -408.14511 0.00012145897 0.0024679419 -0.001188203 -0.00091536199 -408.14511 0 290800 -408.14511 -408.14511 -7.0323121e-06 9.682666e-05 0.00012138828 -0.00023931188 -408.14511 0 290879 -408.14511 -408.14511 8.0808709e-09 -6.7966256e-09 6.671374e-09 2.4367864e-08 -408.14511 0 Loop time of 1.06781 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.133250741 -408.145105497 -408.145105497 Force two-norm initial, final = 1.17345 6.11647e-11 Force max component initial, final = 1.00377 2.08709e-11 Final line search alpha, max atom move = 1 2.08709e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88773 | 0.88773 | 0.88773 | 0.0 | 83.14 Neigh | 0.058767 | 0.058767 | 0.058767 | 0.0 | 5.50 Comm | 0.031758 | 0.031758 | 0.031758 | 0.0 | 2.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.08 Other | | 0.08856 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 290879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290879 -408.09478 -408.09478 204.82605 -118.88067 82.043593 651.31524 -408.09478 0 290900 -408.09635 -408.09635 -27.484738 22.940839 -36.651685 -68.743367 -408.09635 0 291000 -408.09653 -408.09653 -15.765849 -12.73708 -8.6306848 -25.929781 -408.09653 0 291100 -408.09653 -408.09653 1.8183589 1.1974648 1.7140219 2.5435898 -408.09653 0 291200 -408.09653 -408.09653 -0.03965929 0.13390372 -0.044931334 -0.20795026 -408.09653 0 291300 -408.09653 -408.09653 -0.004424799 -0.15669244 -0.083143126 0.22656116 -408.09653 0 291320 -408.09653 -408.09653 -0.015793245 0.017552827 -0.02844847 -0.036484092 -408.09653 0 Loop time of 1.01342 on 1 procs for 441 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 = -408.094784867 -408.096529949 -408.096529949 Force two-norm initial, final = 0.594053 4.28005e-05 Force max component initial, final = 0.558106 3.12607e-05 Final line search alpha, max atom move = 1 3.12607e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81457 | 0.81457 | 0.81457 | 0.0 | 80.38 Neigh | 0.1065 | 0.1065 | 0.1065 | 0.0 | 10.51 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 1.83 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.07307 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 291320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291320 -408.0589 -408.0589 155.04689 -90.05248 62.744691 492.44847 -408.0589 0 291400 -408.05989 -408.05989 -0.46679729 2.8204347 -0.83817511 -3.3826515 -408.05989 0 291500 -408.0599 -408.0599 -0.00024751307 -0.072201399 0.01558109 0.05587777 -408.0599 0 291600 -408.0599 -408.0599 0.001727027 0.020799476 -0.0011198836 -0.014498512 -408.0599 0 291700 -408.0599 -408.0599 -0.0010171575 -0.0015997734 -0.0026099863 0.0011582872 -408.0599 0 291800 -408.0599 -408.0599 1.4653531e-05 2.4348943e-05 5.5623854e-06 1.4049263e-05 -408.0599 0 291900 -408.0599 -408.0599 -8.6147823e-08 -8.5041092e-08 -1.2583336e-07 -4.756902e-08 -408.0599 0 291947 -408.0599 -408.0599 2.5347359e-08 2.3469021e-08 1.9432105e-08 3.3140952e-08 -408.0599 0 Loop time of 0.871138 on 1 procs for 627 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 = -408.058901582 -408.059901898 -408.059901898 Force two-norm initial, final = 0.449104 3.88211e-11 Force max component initial, final = 0.422059 2.84025e-11 Final line search alpha, max atom move = 1 2.84025e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75181 | 0.75181 | 0.75181 | 0.0 | 86.30 Neigh | 0.022314 | 0.022314 | 0.022314 | 0.0 | 2.56 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 2.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.07245 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 291947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291947 -408.03509 -408.03509 103.68055 -57.66848 43.414983 325.29516 -408.03509 0 292000 -408.03552 -408.03552 -2.0545647 -2.6648634 -1.0300906 -2.46874 -408.03552 0 292100 -408.03553 -408.03553 -0.30419696 -0.16588427 -0.52375926 -0.22294734 -408.03553 0 292200 -408.03553 -408.03553 -0.30673474 -0.73401382 -0.033181137 -0.15300926 -408.03553 0 292300 -408.03553 -408.03553 0.073228995 -1.0991776 0.93138859 0.387476 -408.03553 0 292400 -408.03553 -408.03553 0.012385074 0.011311419 1.197887e-05 0.025831823 -408.03553 0 292500 -408.03553 -408.03553 -1.9513535e-05 1.2864235e-05 1.3131077e-05 -8.4535918e-05 -408.03553 0 292600 -408.03553 -408.03553 3.8716499e-10 -6.8458543e-08 -6.2745567e-08 1.323656e-07 -408.03553 0 292666 -408.03553 -408.03553 8.374944e-09 8.6177745e-09 1.4466541e-08 2.0405165e-09 -408.03553 0 Loop time of 0.967598 on 1 procs for 719 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 = -408.035093041 -408.035531672 -408.035531672 Force two-norm initial, final = 0.29653 1.60257e-11 Force max component initial, final = 0.278842 1.24017e-11 Final line search alpha, max atom move = 1 1.24017e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83184 | 0.83184 | 0.83184 | 0.0 | 85.97 Neigh | 0.023845 | 0.023845 | 0.023845 | 0.0 | 2.46 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 2.79 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.08 Other | | 0.084 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 292666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292666 -408.02395 -408.02395 48.640488 -27.404122 19.762684 153.5629 -408.02395 0 292700 -408.02405 -408.02405 1.890671 1.7592347 0.44261422 3.4701641 -408.02405 0 292800 -408.02405 -408.02405 0.24346545 0.12755366 0.19695932 0.40588337 -408.02405 0 292900 -408.02405 -408.02405 -0.0020536324 0.023151277 0.019988947 -0.049301122 -408.02405 0 293000 -408.02405 -408.02405 0.0026543461 -0.0060760066 0.002745978 0.011293067 -408.02405 0 293100 -408.02405 -408.02405 1.2701081e-07 3.1819207e-05 -2.5769787e-05 -5.6683877e-06 -408.02405 0 293200 -408.02405 -408.02405 -5.4872511e-09 -1.5506377e-07 2.57801e-08 1.1282192e-07 -408.02405 0 293233 -408.02405 -408.02405 2.898468e-09 2.2979704e-09 9.4796683e-10 5.4494669e-09 -408.02405 0 Loop time of 0.802557 on 1 procs for 567 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 = -408.023954802 -408.024053151 -408.024053151 Force two-norm initial, final = 0.139897 2.16098e-11 Force max component initial, final = 0.131647 6.27834e-12 Final line search alpha, max atom move = 1 6.27834e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70517 | 0.70517 | 0.70517 | 0.0 | 87.86 Neigh | 0.010189 | 0.010189 | 0.010189 | 0.0 | 1.27 Comm | 0.019283 | 0.019283 | 0.019283 | 0.0 | 2.40 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.08 Other | | 0.06714 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 17 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 : 293233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293233 -408.02594 -408.02594 -8.8474168 3.8832558 -2.4596568 -27.965849 -408.02594 0 293300 -408.02594 -408.02594 -0.059647319 0.04735951 -0.096046238 -0.13025523 -408.02594 0 293400 -408.02594 -408.02594 -0.0025182344 0.0020741793 0.021363771 -0.030992654 -408.02594 0 293500 -408.02594 -408.02594 -0.010136279 -0.035288553 0.0066427949 -0.0017630774 -408.02594 0 293600 -408.02594 -408.02594 -0.000799119 -0.0015275576 -2.4076242e-05 -0.00084572319 -408.02594 0 293700 -408.02594 -408.02594 -6.7905337e-09 4.0819634e-08 -2.1646701e-08 -3.9544535e-08 -408.02594 0 293703 -408.02594 -408.02594 1.449112e-08 -5.4819746e-08 5.0225996e-08 4.806711e-08 -408.02594 0 Loop time of 0.509068 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.02594263 -408.025944687 -408.025944687 Force two-norm initial, final = 0.0247553 1.03207e-10 Force max component initial, final = 0.0239759 4.6998e-11 Final line search alpha, max atom move = 1 4.6998e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45012 | 0.45012 | 0.45012 | 0.0 | 88.42 Neigh | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.28 Comm | 0.013962 | 0.013962 | 0.013962 | 0.0 | 2.74 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04306 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293703 -408.03955 -408.03955 -56.102721 37.53513 -22.490169 -183.35312 -408.03955 0 293800 -408.0397 -408.0397 -3.7183697 0.043429853 -6.185053 -5.0134859 -408.0397 0 293900 -408.0397 -408.0397 0.047144477 0.16526249 0.08758409 -0.11141315 -408.0397 0 294000 -408.0397 -408.0397 6.3366121e-05 0.00016801951 0.00062745809 -0.00060537924 -408.0397 0 294100 -408.0397 -408.0397 3.2417115e-05 3.1684115e-05 3.1660902e-05 3.3906327e-05 -408.0397 0 294174 -408.0397 -408.0397 -3.1525339e-09 -7.0294869e-09 1.9586622e-10 -2.6239811e-09 -408.0397 0 Loop time of 0.545276 on 1 procs for 471 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 = -408.039554255 -408.039700089 -408.039700089 Force two-norm initial, final = 0.167816 1.11301e-11 Force max component initial, final = 0.157193 6.02599e-12 Final line search alpha, max atom move = 1 6.02599e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46814 | 0.46814 | 0.46814 | 0.0 | 85.85 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 3.23 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 2.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.08 Other | | 0.04368 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 294174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294174 -408.06659 -408.06659 -113.50821 58.867558 -46.912883 -352.47932 -408.06659 0 294200 -408.06707 -408.06707 1.7829823 -0.58613184 -16.847653 22.782731 -408.06707 0 294300 -408.06712 -408.06712 -2.1459481 -1.2952904 0.27843866 -5.4209927 -408.06712 0 294400 -408.06712 -408.06712 0.07484259 -0.38370205 0.31731667 0.29091315 -408.06712 0 294500 -408.06712 -408.06712 -0.021054922 -0.097246216 0.087906868 -0.053825418 -408.06712 0 294600 -408.06712 -408.06712 -0.00031865745 -0.00026780465 -0.00031632342 -0.00037184429 -408.06712 0 294700 -408.06712 -408.06712 2.7438737e-08 -9.3583662e-10 3.2127424e-07 -2.3802219e-07 -408.06712 0 294800 -408.06712 -408.06712 2.7070151e-09 3.3892753e-09 -6.5634874e-10 5.3881188e-09 -408.06712 0 294820 -408.06712 -408.06712 3.6759185e-09 3.6839651e-09 4.1089914e-09 3.2347989e-09 -408.06712 0 Loop time of 0.760182 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.066586628 -408.067119738 -408.067119738 Force two-norm initial, final = 0.320604 6.24889e-12 Force max component initial, final = 0.30217 3.52218e-12 Final line search alpha, max atom move = 1 3.52218e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6497 | 0.6497 | 0.6497 | 0.0 | 85.47 Neigh | 0.024595 | 0.024595 | 0.024595 | 0.0 | 3.24 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 2.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06325 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 294820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294820 -408.10525 -408.10525 -158.44199 91.182123 -64.268902 -502.23918 -408.10525 0 294900 -408.10634 -408.10634 8.928522 17.093118 9.5496513 0.14279678 -408.10634 0 295000 -408.10636 -408.10636 -0.15939252 -0.20246034 -0.02318635 -0.25253087 -408.10636 0 295100 -408.10636 -408.10636 -0.78500877 0.4953921 -1.586633 -1.2637854 -408.10636 0 295200 -408.10636 -408.10636 -0.43298041 -0.6395549 -0.8453664 0.18598008 -408.10636 0 295300 -408.10636 -408.10636 -8.2495936e-05 -0.0054357199 -0.021651728 0.02683996 -408.10636 0 295394 -408.10636 -408.10636 9.7866363e-07 2.7960297e-05 -5.0634963e-05 2.5610657e-05 -408.10636 0 Loop time of 0.707524 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.105251411 -408.106358568 -408.106358568 Force two-norm initial, final = 0.457857 6.32713e-08 Force max component initial, final = 0.430504 4.3397e-08 Final line search alpha, max atom move = 1 4.3397e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58785 | 0.58785 | 0.58785 | 0.0 | 83.08 Neigh | 0.039964 | 0.039964 | 0.039964 | 0.0 | 5.65 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.15 Other | | 0.05771 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 295394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295394 -408.15574 -408.15574 -203.82948 111.92049 -81.114467 -642.29447 -408.15574 0 295400 -408.15698 -408.15698 214.13617 105.26298 367.40489 169.74065 -408.15698 0 295500 -408.15757 -408.15757 -0.044476649 -0.97364578 0.085700587 0.75451525 -408.15757 0 295600 -408.15758 -408.15758 0.93020838 0.18568239 1.3963513 1.2085914 -408.15758 0 295700 -408.15758 -408.15758 1.1307497 1.1032118 0.21953144 2.0695057 -408.15758 0 295800 -408.15758 -408.15758 -0.063294427 -0.051199518 0.064383608 -0.20306737 -408.15758 0 295900 -408.15758 -408.15758 -0.060724459 -0.068384439 -0.07626669 -0.037522249 -408.15758 0 296000 -408.15758 -408.15758 0.00037548446 -0.009036402 0.003993794 0.0061690613 -408.15758 0 296100 -408.15758 -408.15758 0.006695567 0.0069154485 0.0066530009 0.0065182515 -408.15758 0 296200 -408.15758 -408.15758 -4.4911817e-07 -1.018338e-05 -7.918682e-06 1.6754708e-05 -408.15758 0 296300 -408.15758 -408.15758 -3.9594375e-09 -4.3489211e-08 2.5562028e-08 6.0488697e-09 -408.15758 0 296400 -408.15758 -408.15758 6.7010738e-10 1.3668426e-09 3.4347108e-10 3.000085e-10 -408.15758 0 296500 -408.15758 -408.15758 -2.6855861e-09 -3.2171651e-09 -4.3348763e-09 -5.0471687e-10 -408.15758 0 296514 -408.15758 -408.15758 5.68794e-10 1.1573812e-09 9.4984883e-10 -4.0084805e-10 -408.15758 0 Loop time of 1.36988 on 1 procs for 1120 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 = -408.15574389 -408.157583686 -408.157583686 Force two-norm initial, final = 0.584915 1.80967e-12 Force max component initial, final = 0.550464 9.91584e-13 Final line search alpha, max atom move = 1 9.91584e-13 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 85.59 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 3.12 Comm | 0.03929 | 0.03929 | 0.03929 | 0.0 | 2.87 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.08 Other | | 0.114 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 296514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296514 -408.21721 -408.21721 -243.81137 129.88311 -95.143384 -766.17385 -408.21721 0 296600 -408.21982 -408.21982 2.0689023 -55.160392 39.256985 22.110113 -408.21982 0 296700 -408.21986 -408.21986 0.20332403 0.48327322 -0.12667866 0.25337753 -408.21986 0 296800 -408.21986 -408.21986 0.34422906 -0.29395659 0.55374815 0.77289561 -408.21986 0 296900 -408.21986 -408.21986 -0.1290142 -0.14263873 -0.13237344 -0.11203042 -408.21986 0 297000 -408.21986 -408.21986 0.0020389537 0.026866283 -0.002302386 -0.018447036 -408.21986 0 297100 -408.21986 -408.21986 0.0056882313 0.0061027397 -0.01830268 0.029264634 -408.21986 0 297200 -408.21986 -408.21986 0.00083409301 0.00059135985 0.00047233804 0.0014385811 -408.21986 0 297300 -408.21986 -408.21986 4.4533202e-07 4.2663377e-07 4.5644805e-07 4.5291424e-07 -408.21986 0 297363 -408.21986 -408.21986 6.0375568e-09 2.1398273e-08 5.403693e-08 -5.7322533e-08 -408.21986 0 Loop time of 1.02803 on 1 procs for 849 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 = -408.217211987 -408.219863288 -408.219863288 Force two-norm initial, final = 0.697139 7.29394e-11 Force max component initial, final = 0.656494 4.91214e-11 Final line search alpha, max atom move = 1 4.91214e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86695 | 0.86695 | 0.86695 | 0.0 | 84.33 Neigh | 0.045642 | 0.045642 | 0.045642 | 0.0 | 4.44 Comm | 0.030141 | 0.030141 | 0.030141 | 0.0 | 2.93 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.08432 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 297363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297363 -408.28745 -408.28745 -271.71764 146.17622 -103.47162 -857.85751 -408.28745 0 297400 -408.29068 -408.29068 -82.754256 -200.82372 -81.023513 33.584461 -408.29068 0 297500 -408.29084 -408.29084 1.7595819 2.1609571 2.7892744 0.32851426 -408.29084 0 297600 -408.29085 -408.29085 -0.18587195 -0.40841841 -0.10683663 -0.0423608 -408.29085 0 297700 -408.29085 -408.29085 -0.069757422 -0.064569274 -0.095862912 -0.048840081 -408.29085 0 297800 -408.29085 -408.29085 -1.7302103e-06 7.161531e-06 2.7072107e-05 -3.9424268e-05 -408.29085 0 297900 -408.29085 -408.29085 2.1884788e-08 -3.2901631e-07 4.1203524e-07 -1.7364564e-08 -408.29085 0 298000 -408.29085 -408.29085 -1.0638411e-09 -1.8683575e-09 7.8390227e-10 -2.107068e-09 -408.29085 0 298064 -408.29085 -408.29085 1.0020223e-08 8.3269339e-09 9.3749184e-09 1.2358818e-08 -408.29085 0 Loop time of 0.84938 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.287451351 -408.29084614 -408.29084614 Force two-norm initial, final = 0.780865 1.55335e-11 Force max component initial, final = 0.73487 1.05883e-11 Final line search alpha, max atom move = 1 1.05883e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71429 | 0.71429 | 0.71429 | 0.0 | 84.09 Neigh | 0.040999 | 0.040999 | 0.040999 | 0.0 | 4.83 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.89 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06874 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298064 -408.36449 -408.36449 -292.09435 146.87591 -106.14217 -917.01678 -408.36449 0 298100 -408.36823 -408.36823 -21.308974 -107.35817 -41.973934 85.405178 -408.36823 0 298200 -408.36843 -408.36843 -1.6037793 0.84625431 -0.80700347 -4.8505888 -408.36843 0 298300 -408.36844 -408.36844 1.5307826 1.7577305 1.7323539 1.1022633 -408.36844 0 298400 -408.36844 -408.36844 -0.0085493182 -0.0034922363 0.040952687 -0.063108405 -408.36844 0 298500 -408.36844 -408.36844 -6.1860703e-05 -0.00010982356 -0.00013735053 6.1591981e-05 -408.36844 0 298522 -408.36844 -408.36844 -0.00084452922 -0.0010765431 -0.0010476446 -0.0004094 -408.36844 0 Loop time of 0.57471 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.364491548 -408.368439197 -408.368439197 Force two-norm initial, final = 0.833478 1.36057e-06 Force max component initial, final = 0.785335 9.21497e-07 Final line search alpha, max atom move = 1 9.21497e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 82.57 Neigh | 0.035951 | 0.035951 | 0.035951 | 0.0 | 6.26 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.08 Other | | 0.04661 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 298522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298522 -408.4442 -408.4442 -295.26761 142.59573 -99.999325 -928.39922 -408.4442 0 298600 -408.44864 -408.44864 5.3017425 6.9839845 15.476466 -6.5552234 -408.44864 0 298700 -408.44871 -408.44871 1.9159534 -0.84370186 2.0707225 4.5208396 -408.44871 0 298800 -408.44871 -408.44871 0.31317045 -0.34214255 0.13680822 1.1448457 -408.44871 0 298900 -408.44871 -408.44871 -0.00095856075 -0.067911023 0.060732647 0.0043026937 -408.44871 0 299000 -408.44871 -408.44871 -3.6574984e-05 8.2000541e-05 -0.00014443883 -4.7286664e-05 -408.44871 0 299067 -408.44871 -408.44871 7.5040474e-09 -1.7770963e-08 3.1748053e-08 8.5350519e-09 -408.44871 0 Loop time of 0.665023 on 1 procs for 545 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 = -408.444198311 -408.448707053 -408.448707053 Force two-norm initial, final = 0.842872 1.33264e-10 Force max component initial, final = 0.794858 2.71757e-11 Final line search alpha, max atom move = 1 2.71757e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 82.86 Neigh | 0.038673 | 0.038673 | 0.038673 | 0.0 | 5.82 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05466 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299067 -408.52159 -408.52159 -278.63064 122.59694 -80.106228 -878.38261 -408.52159 0 299100 -408.52503 -408.52503 -10.012093 -19.277779 -14.073151 3.3146515 -408.52503 0 299200 -408.52533 -408.52533 -3.9537481 1.5074754 -3.6868367 -9.6818832 -408.52533 0 299300 -408.52534 -408.52534 -0.75081805 -1.0312379 -1.3894779 0.16826167 -408.52534 0 299400 -408.52534 -408.52534 0.15359776 0.25115943 0.27048401 -0.060850152 -408.52534 0 299500 -408.52534 -408.52534 0.11255368 0.089149942 0.07191781 0.17659329 -408.52534 0 299600 -408.52534 -408.52534 -0.00067940178 -0.0011192797 -7.0246081e-05 -0.00084867954 -408.52534 0 299700 -408.52534 -408.52534 2.142391e-06 0.0001362124 -2.7698759e-05 -0.00010208647 -408.52534 0 299800 -408.52534 -408.52534 2.8794495e-06 4.4657588e-07 4.8567347e-06 3.335038e-06 -408.52534 0 299849 -408.52534 -408.52534 3.500414e-07 4.9820893e-07 5.4056394e-07 1.1351328e-08 -408.52534 0 Loop time of 0.93141 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.521593272 -408.525339622 -408.525339622 Force two-norm initial, final = 0.795512 6.29855e-10 Force max component initial, final = 0.751826 4.62589e-10 Final line search alpha, max atom move = 1 4.62589e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78543 | 0.78543 | 0.78543 | 0.0 | 84.33 Neigh | 0.041331 | 0.041331 | 0.041331 | 0.0 | 4.44 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 2.93 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07648 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 299849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299849 -408.59016 -408.59016 -245.0034 85.608068 -54.814057 -765.8042 -408.59016 0 299900 -408.59352 -408.59352 -35.288492 -62.18452 -29.087556 -14.593402 -408.59352 0 300000 -408.59361 -408.59361 0.014007454 -0.013712051 0.18752 -0.13178559 -408.59361 0 300100 -408.59361 -408.59361 -0.57769887 0.43542274 -1.3291296 -0.83938978 -408.59361 0 300200 -408.59361 -408.59361 -0.12381841 -0.17642741 -0.074906973 -0.12012086 -408.59361 0 300300 -408.59361 -408.59361 -0.0042418277 0.038794551 0.01432891 -0.065848943 -408.59361 0 300400 -408.59361 -408.59361 0.057248462 0.076651979 0.014969878 0.080123529 -408.59361 0 300500 -408.59361 -408.59361 0.0053205882 0.0036505323 0.010952334 0.0013588982 -408.59361 0 300600 -408.59361 -408.59361 -7.7118466e-06 -0.0001061578 0.00013375228 -5.073002e-05 -408.59361 0 300700 -408.59361 -408.59361 -1.7084578e-07 -2.6281547e-07 -3.1345968e-07 6.3737824e-08 -408.59361 0 300739 -408.59361 -408.59361 1.3201621e-09 4.4448937e-09 -1.2340486e-09 7.496412e-10 -408.59361 0 Loop time of 1.01935 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.590156316 -408.593612709 -408.593612709 Force two-norm initial, final = 0.690727 1.08047e-11 Force max component initial, final = 0.655303 3.80192e-12 Final line search alpha, max atom move = 1 3.80192e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87316 | 0.87316 | 0.87316 | 0.0 | 85.66 Neigh | 0.032129 | 0.032129 | 0.032129 | 0.0 | 3.15 Comm | 0.029282 | 0.029282 | 0.029282 | 0.0 | 2.87 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.08 Other | | 0.08375 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 300739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300739 -408.64354 -408.64354 -186.58562 34.746193 -14.047949 -580.45512 -408.64354 0 300800 -408.64514 -408.64514 44.694099 49.342589 60.323793 24.415914 -408.64514 0 300900 -408.64519 -408.64519 -0.18244569 -0.60156687 -0.52250265 0.57673244 -408.64519 0 301000 -408.64519 -408.64519 0.30992132 0.14851054 0.093455398 0.68779802 -408.64519 0 301100 -408.64519 -408.64519 0.038565102 0.0089862013 0.023184881 0.083524224 -408.64519 0 301200 -408.64519 -408.64519 0.00021928406 -0.00087876435 0.001607634 -7.1017474e-05 -408.64519 0 301300 -408.64519 -408.64519 0.00013376759 0.00015183448 8.502212e-05 0.00016444617 -408.64519 0 301400 -408.64519 -408.64519 1.1293612e-06 4.4333543e-07 7.6880209e-07 2.1759462e-06 -408.64519 0 301500 -408.64519 -408.64519 1.0206192e-08 4.2046793e-09 8.9990277e-09 1.741487e-08 -408.64519 0 301562 -408.64519 -408.64519 6.7167197e-09 1.2808206e-08 3.060526e-09 4.2814273e-09 -408.64519 0 Loop time of 0.971491 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.64354125 -408.645191024 -408.645191024 Force two-norm initial, final = 0.520703 1.19779e-11 Force max component initial, final = 0.496592 1.09545e-11 Final line search alpha, max atom move = 1 1.09545e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82035 | 0.82035 | 0.82035 | 0.0 | 84.44 Neigh | 0.042822 | 0.042822 | 0.042822 | 0.0 | 4.41 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 2.89 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.09 Other | | 0.07919 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 301562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301562 -408.67422 -408.67422 -107.59315 -25.013168 36.771842 -334.53812 -408.67422 0 301600 -408.67474 -408.67474 10.804016 18.987854 12.405087 1.0191055 -408.67474 0 301700 -408.67477 -408.67477 -0.11305585 0.43189263 -1.1492591 0.37819889 -408.67477 0 301800 -408.67477 -408.67477 -0.28829522 -0.13502199 -0.046244134 -0.68361955 -408.67477 0 301900 -408.67477 -408.67477 -0.58765552 -0.76598 -0.81101784 -0.18596871 -408.67477 0 302000 -408.67477 -408.67477 0.0046659337 0.013448036 0.0054129099 -0.0048631448 -408.67477 0 302100 -408.67477 -408.67477 0.00016867949 0.00018688474 0.00022256498 9.6588743e-05 -408.67477 0 302200 -408.67477 -408.67477 1.7570688e-06 1.9313259e-06 -3.1496532e-07 3.6548457e-06 -408.67477 0 302300 -408.67477 -408.67477 -1.1927317e-06 -1.3354893e-06 -1.2412974e-06 -1.0014084e-06 -408.67477 0 302400 -408.67477 -408.67477 1.1501514e-08 3.711203e-08 -7.4220518e-09 4.8145646e-09 -408.67477 0 302436 -408.67477 -408.67477 6.0231961e-09 -1.2468562e-09 9.2438144e-09 1.007263e-08 -408.67477 0 Loop time of 1.02972 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.67422102 -408.674766126 -408.674766126 Force two-norm initial, final = 0.302111 1.2658e-11 Force max component initial, final = 0.28616 8.61671e-12 Final line search alpha, max atom move = 1 8.61671e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89429 | 0.89429 | 0.89429 | 0.0 | 86.85 Neigh | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.79 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 2.80 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.08 Other | | 0.08713 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 302436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302436 -408.6798 -408.6798 -20.110963 -93.084794 88.267055 -55.515149 -408.6798 0 302500 -408.67982 -408.67982 1.8748312 -0.73027255 4.7444734 1.6102927 -408.67982 0 302600 -408.67982 -408.67982 -0.045156147 -0.43706791 -0.28157777 0.58317723 -408.67982 0 302700 -408.67982 -408.67982 -0.38441849 -0.30214502 -0.2919514 -0.55915904 -408.67982 0 302800 -408.67982 -408.67982 2.5150126e-05 -0.013720459 0.015584477 -0.0017885675 -408.67982 0 302900 -408.67982 -408.67982 0.00074462483 0.00096692295 0.0020090674 -0.0007421159 -408.67982 0 303000 -408.67982 -408.67982 1.7806614e-06 6.0162416e-05 3.2999522e-05 -8.7819954e-05 -408.67982 0 303100 -408.67982 -408.67982 2.0803814e-06 2.5026535e-06 1.9615467e-06 1.776944e-06 -408.67982 0 303200 -408.67982 -408.67982 -7.5922571e-07 -6.6021349e-07 -7.2504822e-07 -8.9241543e-07 -408.67982 0 303300 -408.67982 -408.67982 1.8291706e-08 8.818279e-09 4.5789813e-08 2.6702697e-10 -408.67982 0 303368 -408.67982 -408.67982 -2.2145631e-09 -9.113581e-09 1.7166528e-09 7.532387e-10 -408.67982 0 Loop time of 1.06218 on 1 procs for 932 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.679804316 -408.679824726 -408.679824726 Force two-norm initial, final = 0.120481 9.15117e-12 Force max component initial, final = 0.0796168 7.7954e-12 Final line search alpha, max atom move = 1 7.7954e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93862 | 0.93862 | 0.93862 | 0.0 | 88.37 Neigh | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.18 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 2.76 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.09126 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303368 -408.6608 -408.6608 67.119509 -158.42721 138.17477 221.61096 -408.6608 0 303379 -408.661 -408.661 1.9809415 4.6562796 -96.832561 98.119106 -408.661 0 Loop time of 0.0387089 on 1 procs for 11 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.660799627 -408.660998373 -408.660998373 Force two-norm initial, final = 0.267863 0.119202 Force max component initial, final = 0.189544 0.0839216 Final line search alpha, max atom move = 9.16501e-07 7.69143e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03023 | 0.03023 | 0.03023 | 0.0 | 78.10 Neigh | 0.0041637 | 0.0041637 | 0.0041637 | 0.0 | 10.76 Comm | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.08 Other | | 0.003031 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303379 -408.62041 -408.62041 150.37974 -198.90828 81.423619 568.62387 -408.62041 0 303400 -408.62137 -408.62137 -9.8274812 -6.659627 -6.5782071 -16.24461 -408.62137 0 303500 -408.62158 -408.62158 -0.24849279 4.3110104 -3.5755386 -1.4809502 -408.62158 0 303600 -408.62158 -408.62158 -0.76782903 -0.27258588 -2.0431023 0.012201115 -408.62158 0 303700 -408.62158 -408.62158 -0.022212085 0.10843626 -0.08008766 -0.094984858 -408.62158 0 303800 -408.62158 -408.62158 0.082034463 0.10134271 0.0798767 0.064883981 -408.62158 0 303900 -408.62158 -408.62158 0.010087717 0.0078783397 0.0064215167 0.015963296 -408.62158 0 304000 -408.62158 -408.62158 0.001001351 -0.00017361614 0.0019070607 0.0012706085 -408.62158 0 304100 -408.62158 -408.62158 7.4138542e-05 9.1722837e-07 0.00037286576 -0.00015136736 -408.62158 0 304177 -408.62158 -408.62158 -6.5570818e-09 4.9795597e-08 -4.8752942e-08 -2.0713901e-08 -408.62158 0 Loop time of 0.943824 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 = -408.620410371 -408.621584421 -408.621584421 Force two-norm initial, final = 0.532095 1.10863e-10 Force max component initial, final = 0.48637 4.26072e-11 Final line search alpha, max atom move = 1 4.26072e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80971 | 0.80971 | 0.80971 | 0.0 | 85.79 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 2.93 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 2.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.07877 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 304177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304177 -408.56672 -408.56672 202.26545 -229.45502 201.05004 635.20132 -408.56672 0 304200 -408.56838 -408.56838 -9.0375936 -14.728912 -25.513533 13.129664 -408.56838 0 304300 -408.56856 -408.56856 -3.1852671 19.381096 -13.917676 -15.019222 -408.56856 0 304400 -408.56857 -408.56857 0.25019172 0.19781428 0.58297103 -0.030210151 -408.56857 0 304500 -408.56857 -408.56857 0.71511541 0.34642031 0.99957999 0.79934595 -408.56857 0 304600 -408.56857 -408.56857 0.0014179514 -0.006074145 0.0039369976 0.0063910018 -408.56857 0 304700 -408.56857 -408.56857 2.7643015e-05 1.912727e-05 -1.6722197e-06 6.5473994e-05 -408.56857 0 304800 -408.56857 -408.56857 1.2668997e-07 3.2715555e-06 -1.3414548e-06 -1.5500308e-06 -408.56857 0 304875 -408.56857 -408.56857 -8.8332177e-09 6.8737018e-09 -4.1586125e-08 8.2127697e-09 -408.56857 0 Loop time of 0.848049 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.566715519 -408.568570543 -408.568570543 Force two-norm initial, final = 0.625738 4.2075e-11 Force max component initial, final = 0.543381 3.55758e-11 Final line search alpha, max atom move = 1 3.55758e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72428 | 0.72428 | 0.72428 | 0.0 | 85.41 Neigh | 0.027704 | 0.027704 | 0.027704 | 0.0 | 3.27 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.07102 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 304875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304875 -408.52517 -408.52517 163.88809 49.182488 -63.909331 506.39112 -408.52517 0 304900 -408.52623 -408.52623 0.54143224 -31.363314 104.62364 -71.636033 -408.52623 0 305000 -408.52632 -408.52632 -0.086042577 1.7993281 2.8155389 -4.8729947 -408.52632 0 305100 -408.52633 -408.52633 0.047986596 -0.14011398 -0.066707388 0.35078116 -408.52633 0 305200 -408.52633 -408.52633 0.26571907 0.067095994 0.082599501 0.64746171 -408.52633 0 305300 -408.52633 -408.52633 0.01036207 -0.05994443 0.1040132 -0.012982563 -408.52633 0 305400 -408.52633 -408.52633 3.5492018e-05 -0.00023593426 0.0003995949 -5.7184582e-05 -408.52633 0 305500 -408.52633 -408.52633 4.0297675e-06 9.0502704e-06 4.8116336e-06 -1.7726015e-06 -408.52633 0 305600 -408.52633 -408.52633 7.2070023e-08 -2.1037587e-07 5.8309651e-07 -1.5651057e-07 -408.52633 0 305700 -408.52633 -408.52633 -1.3539422e-07 -8.5499028e-08 -2.8482019e-07 -3.5863439e-08 -408.52633 0 305771 -408.52633 -408.52633 4.9815502e-10 -1.8563653e-08 5.6743121e-09 1.4383806e-08 -408.52633 0 Loop time of 1.02831 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 = -408.525171729 -408.526325879 -408.526325879 Force two-norm initial, final = 0.458504 2.22381e-11 Force max component initial, final = 0.433261 1.58851e-11 Final line search alpha, max atom move = 1 1.58851e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8949 | 0.8949 | 0.8949 | 0.0 | 87.03 Neigh | 0.017784 | 0.017784 | 0.017784 | 0.0 | 1.73 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 2.75 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.08625 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305771 -408.45854 -408.45854 254.65582 -221.70326 184.52665 801.14407 -408.45854 0 305800 -408.46111 -408.46111 7.7789692 31.150373 4.358926 -12.172391 -408.46111 0 305900 -408.46137 -408.46137 -0.76526279 -0.85982792 -3.0235899 1.5876294 -408.46137 0 306000 -408.46137 -408.46137 -0.85283637 -0.24055007 -1.0651021 -1.2528569 -408.46137 0 306100 -408.46137 -408.46137 -0.09292024 -0.17223775 -0.043923474 -0.062599493 -408.46137 0 306200 -408.46137 -408.46137 -0.00065956451 -0.0005434712 -0.00078659705 -0.00064862529 -408.46137 0 306300 -408.46137 -408.46137 -5.9350699e-08 -7.6191794e-07 5.6073005e-07 2.3135795e-08 -408.46137 0 306380 -408.46137 -408.46137 -2.830154e-09 -5.4542347e-09 2.497103e-09 -5.5333304e-09 -408.46137 0 Loop time of 0.740104 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.458536591 -408.46137154 -408.46137154 Force two-norm initial, final = 0.758165 1.05826e-11 Force max component initial, final = 0.685539 4.73417e-12 Final line search alpha, max atom move = 1 4.73417e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62803 | 0.62803 | 0.62803 | 0.0 | 84.86 Neigh | 0.028739 | 0.028739 | 0.028739 | 0.0 | 3.88 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.86 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.08 Other | | 0.06144 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306380 -408.39455 -408.39455 253.90682 -218.57287 175.36699 804.92635 -408.39455 0 306381 -408.39455 -408.39455 253.90682 -218.57287 175.36699 804.92635 -408.39455 0 Loop time of 0.021765 on 1 procs for 1 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.394547804 -408.394547804 -408.394547804 Force two-norm initial, final = 0.758728 0.758728 Force max component initial, final = 0.688922 0.688922 Final line search alpha, max atom move = 1.3843e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018615 | 0.018615 | 0.018615 | 0.0 | 85.53 Neigh | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 4.29 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.001563 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 306381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306381 -408.32737 -408.32737 509.02652 -435.59203 349.57193 1613.0996 -408.32737 0 306400 -408.33623 -408.33623 -25.206902 -63.794675 37.336944 -49.162973 -408.33623 0 306500 -408.33756 -408.33756 -17.784664 -25.252849 -12.144908 -15.956236 -408.33756 0 306600 -408.33757 -408.33757 2.8683815 5.5412007 0.078166939 2.9857769 -408.33757 0 306700 -408.33757 -408.33757 2.7284153 2.2604611 3.0890709 2.8357141 -408.33757 0 306800 -408.33757 -408.33757 -0.11428216 -0.32543915 -0.19705643 0.17964909 -408.33757 0 306900 -408.33757 -408.33757 0.0048027247 0.0022501008 0.0064022004 0.0057558728 -408.33757 0 307000 -408.33757 -408.33757 -4.3545814e-06 4.1755945e-07 -4.1462517e-06 -9.3350519e-06 -408.33757 0 307100 -408.33757 -408.33757 -5.5691555e-08 1.4165921e-07 1.1681971e-07 -4.2555359e-07 -408.33757 0 307114 -408.33757 -408.33757 -3.0523583e-06 -2.403198e-06 -2.0723144e-06 -4.6815624e-06 -408.33757 0 Loop time of 0.877291 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.327368611 -408.337572945 -408.337572945 Force two-norm initial, final = 1.51972 4.8572e-09 Force max component initial, final = 1.38062 4.00585e-09 Final line search alpha, max atom move = 1 4.00585e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73471 | 0.73471 | 0.73471 | 0.0 | 83.75 Neigh | 0.044623 | 0.044623 | 0.044623 | 0.0 | 5.09 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.07135 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307114 -408.28436 -408.28436 209.13273 -165.36431 137.64395 655.11856 -408.28436 0 307200 -408.28618 -408.28618 1.6396552 -1.6381301 4.4626325 2.0944632 -408.28618 0 307300 -408.28618 -408.28618 -0.18770623 -2.3720016 3.5103298 -1.7014469 -408.28618 0 307400 -408.28618 -408.28618 -0.1038627 -0.25045913 -0.0066625812 -0.054466402 -408.28618 0 307500 -408.28618 -408.28618 0.034120085 -0.049242876 0.039539916 0.11206322 -408.28618 0 307600 -408.28618 -408.28618 -0.0070978278 -0.011785548 -0.006185406 -0.0033225292 -408.28618 0 307700 -408.28618 -408.28618 -4.3554074e-06 -6.245498e-06 -5.9385694e-06 -8.8215487e-07 -408.28618 0 307800 -408.28618 -408.28618 -1.8207288e-06 -2.2171967e-06 -2.8542448e-06 -3.907449e-07 -408.28618 0 307900 -408.28618 -408.28618 -9.834972e-10 -8.3208162e-09 9.3598885e-09 -3.9895639e-09 -408.28618 0 307930 -408.28618 -408.28618 -1.5964985e-08 2.2196117e-09 -3.3372675e-10 -4.978084e-08 -408.28618 0 Loop time of 0.965567 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.284355807 -408.286184143 -408.286184143 Force two-norm initial, final = 0.61356 4.29682e-11 Force max component initial, final = 0.560947 4.26211e-11 Final line search alpha, max atom move = 1 4.26211e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82369 | 0.82369 | 0.82369 | 0.0 | 85.31 Neigh | 0.031514 | 0.031514 | 0.031514 | 0.0 | 3.26 Comm | 0.027999 | 0.027999 | 0.027999 | 0.0 | 2.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.08 Other | | 0.08141 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 307930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307930 -408.24395 -408.24395 167.72861 -133.72493 109.30555 527.60521 -408.24395 0 308000 -408.24512 -408.24512 -7.5470073 -9.3970887 -6.6507341 -6.5931991 -408.24512 0 308100 -408.24513 -408.24513 0.15697239 0.24479838 0.24808754 -0.021968745 -408.24513 0 308200 -408.24513 -408.24513 0.11852479 0.085359622 0.17692315 0.093291591 -408.24513 0 308300 -408.24513 -408.24513 -0.0056375337 -0.010617753 0.0055373827 -0.011832231 -408.24513 0 308400 -408.24513 -408.24513 -0.0065838956 -0.012898373 -0.0011151862 -0.0057381272 -408.24513 0 308500 -408.24513 -408.24513 -1.4405946e-05 -2.4289054e-05 2.5777314e-05 -4.47061e-05 -408.24513 0 308547 -408.24513 -408.24513 5.7550895e-07 -2.8658203e-06 2.8735831e-06 1.718764e-06 -408.24513 0 Loop time of 0.718175 on 1 procs for 617 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 = -408.24395091 -408.245134277 -408.245134277 Force two-norm initial, final = 0.493812 4.2334e-09 Force max component initial, final = 0.45185 2.46126e-09 Final line search alpha, max atom move = 1 2.46126e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61889 | 0.61889 | 0.61889 | 0.0 | 86.18 Neigh | 0.019053 | 0.019053 | 0.019053 | 0.0 | 2.65 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 2.83 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.08 Other | | 0.05916 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 308547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308547 -408.21546 -408.21546 117.904 -95.622348 78.150648 371.18369 -408.21546 0 308552 -408.21558 -408.21558 -184.43033 -268.70586 -400.10232 115.51717 -408.21558 0 Loop time of 0.03531 on 1 procs for 5 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.21545897 -408.215580387 -408.215580387 Force two-norm initial, final = 0.348423 0.431696 Force max component initial, final = 0.317937 0.342706 Final line search alpha, max atom move = 6.45979e-08 2.21381e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028543 | 0.028543 | 0.028543 | 0.0 | 80.84 Neigh | 0.002795 | 0.002795 | 0.002795 | 0.0 | 7.92 Comm | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.09 Other | | 0.002877 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308552 -408.1973 -408.1973 -110.88742 -325.54689 -352.81556 345.70018 -408.1973 0 308600 -408.19857 -408.19857 -36.844277 -27.741057 -23.685589 -59.106185 -408.19857 0 308700 -408.19863 -408.19863 0.65139835 4.1209807 2.9010574 -5.067843 -408.19863 0 308800 -408.19863 -408.19863 0.3407166 0.46839891 0.41762812 0.13612276 -408.19863 0 308900 -408.19863 -408.19863 0.09417045 -0.21041417 0.21587734 0.27704818 -408.19863 0 309000 -408.19863 -408.19863 0.032740103 0.015117655 0.038483086 0.044619567 -408.19863 0 309100 -408.19863 -408.19863 0.015649607 0.013414058 0.00063561614 0.032899147 -408.19863 0 309200 -408.19863 -408.19863 0.013287874 0.013597158 0.0079041853 0.018362279 -408.19863 0 309300 -408.19863 -408.19863 4.5306394e-06 1.5980998e-05 -4.1768496e-06 1.7877696e-06 -408.19863 0 309400 -408.19863 -408.19863 2.3578528e-09 7.2426878e-09 -3.7062957e-10 2.0150026e-10 -408.19863 0 309446 -408.19863 -408.19863 -2.2751846e-10 2.2134501e-09 -1.2716367e-08 9.8203619e-09 -408.19863 0 Loop time of 1.0357 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.197303957 -408.198628748 -408.198628748 Force two-norm initial, final = 0.524784 1.83226e-11 Force max component initial, final = 0.30227 1.08961e-11 Final line search alpha, max atom move = 1 1.08961e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89468 | 0.89468 | 0.89468 | 0.0 | 86.38 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 2.48 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 2.78 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.08 Other | | 0.08546 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 309446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309446 -408.19395 -408.19395 18.927548 -15.729773 11.252832 61.259584 -408.19395 0 309500 -408.19396 -408.19396 0.43669222 1.6394046 0.587585 -0.91691291 -408.19396 0 309600 -408.19396 -408.19396 0.1606514 0.11003173 0.24290581 0.12901666 -408.19396 0 309700 -408.19396 -408.19396 0.058974218 0.066679485 0.052102051 0.058141118 -408.19396 0 309800 -408.19396 -408.19396 2.8117178e-06 -0.00013986804 3.4154874e-05 0.00011414832 -408.19396 0 309900 -408.19396 -408.19396 -1.2207269e-06 -1.0368735e-06 -1.0846074e-06 -1.5406998e-06 -408.19396 0 309979 -408.19396 -408.19396 -3.0866846e-09 -8.2578634e-09 -4.1144514e-09 3.1122609e-09 -408.19396 0 Loop time of 0.640093 on 1 procs for 533 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 = -408.193945936 -408.193962197 -408.193962197 Force two-norm initial, final = 0.0571363 1.75104e-11 Force max component initial, final = 0.0524814 7.07477e-12 Final line search alpha, max atom move = 1 7.07477e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56435 | 0.56435 | 0.56435 | 0.0 | 88.17 Neigh | 0.0038154 | 0.0038154 | 0.0038154 | 0.0 | 0.60 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 2.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.0541 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 309979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309979 -408.20155 -408.20155 -29.988601 27.488571 -18.371876 -99.082496 -408.20155 0 310000 -408.20158 -408.20158 -22.47798 -12.833727 -24.276603 -30.323612 -408.20158 0 310100 -408.20159 -408.20159 -0.30820817 -0.84975465 0.16231487 -0.23718473 -408.20159 0 310200 -408.20159 -408.20159 0.052543843 0.010127163 0.28904089 -0.14153652 -408.20159 0 310300 -408.20159 -408.20159 0.027839699 0.044903284 0.021468519 0.017147294 -408.20159 0 310400 -408.20159 -408.20159 -2.6459708e-06 2.5764971e-06 -3.6085972e-06 -6.9058123e-06 -408.20159 0 310493 -408.20159 -408.20159 -1.1545074e-07 -1.0229131e-07 -1.6123755e-07 -8.2823363e-08 -408.20159 0 Loop time of 0.625233 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.201545465 -408.201588187 -408.201588187 Force two-norm initial, final = 0.0928321 1.78574e-10 Force max component initial, final = 0.0848861 1.38133e-10 Final line search alpha, max atom move = 1 1.38133e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54387 | 0.54387 | 0.54387 | 0.0 | 86.99 Neigh | 0.010942 | 0.010942 | 0.010942 | 0.0 | 1.75 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.08 Other | | 0.05255 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 310493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310493 -408.22205 -408.22205 -83.474942 60.156174 -51.778637 -258.80236 -408.22205 0 310500 -408.22225 -408.22225 -11.024032 -30.163697 -12.158423 9.2500244 -408.22225 0 310600 -408.22234 -408.22234 0.74091431 0.80253153 0.68742696 0.73278443 -408.22234 0 310700 -408.22234 -408.22234 -0.029408995 0.00096293162 -0.012327963 -0.076861953 -408.22234 0 310800 -408.22234 -408.22234 0.0090237214 0.011014628 0.0076812794 0.008375257 -408.22234 0 310900 -408.22234 -408.22234 -2.7312232e-05 -2.7385649e-05 -2.5747883e-05 -2.8803164e-05 -408.22234 0 Loop time of 0.517495 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.222051957 -408.22234356 -408.22234356 Force two-norm initial, final = 0.240592 4.06139e-08 Force max component initial, final = 0.221715 2.46763e-08 Final line search alpha, max atom move = 1 2.46763e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43641 | 0.43641 | 0.43641 | 0.0 | 84.33 Neigh | 0.023408 | 0.023408 | 0.023408 | 0.0 | 4.52 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 2.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.08 Other | | 0.04235 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 310900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310900 -408.25405 -408.25405 -127.61868 100.89072 -81.903007 -401.84375 -408.25405 0 311000 -408.25477 -408.25477 2.9309106 -0.13007572 4.8563897 4.066418 -408.25477 0 311100 -408.25477 -408.25477 0.59438875 1.6126225 0.85065468 -0.68011089 -408.25477 0 311200 -408.25477 -408.25477 0.22726126 0.04253876 0.49133493 0.14791008 -408.25477 0 311300 -408.25477 -408.25477 -0.052437476 0.50625843 -0.63547575 -0.028095109 -408.25477 0 311352 -408.25477 -408.25477 -0.0014589604 -0.020044435 0.01255588 0.0031116738 -408.25477 0 Loop time of 0.572646 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.254050368 -408.254771615 -408.254771615 Force two-norm initial, final = 0.375517 3.41083e-05 Force max component initial, final = 0.34423 1.71669e-05 Final line search alpha, max atom move = 1 1.71669e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46979 | 0.46979 | 0.46979 | 0.0 | 82.04 Neigh | 0.039916 | 0.039916 | 0.039916 | 0.0 | 6.97 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 3.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.08 Other | | 0.04512 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 311352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311352 -408.29692 -408.29692 -168.07372 133.96106 -108.31799 -529.86424 -408.29692 0 311400 -408.2981 -408.2981 23.556614 31.911736 17.150877 21.60723 -408.2981 0 311500 -408.29819 -408.29819 0.15234328 -3.1998668 -1.5537322 5.2106289 -408.29819 0 311600 -408.2982 -408.2982 -1.0776333 -0.32428322 -2.3590158 -0.54960103 -408.2982 0 311700 -408.2982 -408.2982 -0.48659579 0.047215217 -0.78104128 -0.7259613 -408.2982 0 311800 -408.2982 -408.2982 -0.0030588413 -0.0093621777 -0.0076423989 0.0078280528 -408.2982 0 311900 -408.2982 -408.2982 -0.00029832234 -0.0034505157 0.0049055504 -0.0023500017 -408.2982 0 311994 -408.2982 -408.2982 -0.00071610759 -0.001242139 -0.00017022893 -0.00073595488 -408.2982 0 Loop time of 0.795718 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.296916624 -408.298196859 -408.298196859 Force two-norm initial, final = 0.495641 1.24918e-06 Force max component initial, final = 0.453839 1.06361e-06 Final line search alpha, max atom move = 1 1.06361e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66835 | 0.66835 | 0.66835 | 0.0 | 83.99 Neigh | 0.038473 | 0.038473 | 0.038473 | 0.0 | 4.84 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 2.92 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.08 Other | | 0.06489 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 311994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311994 -408.35007 -408.35007 -206.37537 162.3661 -137.66186 -643.83034 -408.35007 0 312000 -408.35134 -408.35134 247.8294 177.81448 361.29283 204.38089 -408.35134 0 312100 -408.35234 -408.35234 21.880163 -3.8478595 51.532948 17.955401 -408.35234 0 312200 -408.35236 -408.35236 -1.4216449 -1.3862172 -1.570633 -1.3080846 -408.35236 0 312300 -408.35236 -408.35236 -0.6358548 -0.58526636 -1.0615536 -0.2607444 -408.35236 0 312400 -408.35236 -408.35236 -0.20100643 -0.49927746 -0.05144901 -0.052292807 -408.35236 0 312500 -408.35236 -408.35236 -0.18895329 -0.15657109 -0.18182553 -0.22846326 -408.35236 0 312600 -408.35236 -408.35236 -0.05976125 -0.10092594 0.0073668001 -0.085724612 -408.35236 0 312700 -408.35236 -408.35236 0.061316471 0.054861397 0.067996603 0.061091412 -408.35236 0 312800 -408.35236 -408.35236 1.7214888e-05 -6.3034084e-06 0.00010708352 -4.9135444e-05 -408.35236 0 312900 -408.35236 -408.35236 5.5099555e-08 4.7413271e-08 5.4237069e-08 6.3648325e-08 -408.35236 0 313000 -408.35236 -408.35236 1.4127752e-09 4.7957077e-09 6.7093567e-09 -7.2667387e-09 -408.35236 0 313100 -408.35236 -408.35236 -3.1658812e-09 -8.4986432e-09 -9.01153e-09 8.0125296e-09 -408.35236 0 313103 -408.35236 -408.35236 1.404684e-09 -1.0309231e-10 2.5462123e-09 1.770932e-09 -408.35236 0 Loop time of 1.29949 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.350070628 -408.352359168 -408.352359168 Force two-norm initial, final = 0.603006 4.077e-12 Force max component initial, final = 0.551362 2.18023e-12 Final line search alpha, max atom move = 1 2.18023e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 85.92 Neigh | 0.039627 | 0.039627 | 0.039627 | 0.0 | 3.05 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 2.81 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.08 Other | | 0.1055 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 313103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313103 -408.41063 -408.41063 -227.6844 186.93793 -151.80794 -718.1832 -408.41063 0 313200 -408.41303 -408.41303 5.2897857 4.9374358 3.5677279 7.3641933 -408.41303 0 313300 -408.41304 -408.41304 -1.9085539 -1.6051681 -2.085704 -2.0347895 -408.41304 0 313400 -408.41304 -408.41304 0.81153309 0.84931507 -0.090342732 1.6756269 -408.41304 0 313500 -408.41304 -408.41304 0.34749047 0.13990966 0.50420416 0.3983576 -408.41304 0 313600 -408.41304 -408.41304 -0.00026468587 -0.0011864247 -0.00071478589 0.001107153 -408.41304 0 313653 -408.41304 -408.41304 2.5756255e-05 5.3427468e-05 -3.8339145e-05 6.2180441e-05 -408.41304 0 Loop time of 0.693172 on 1 procs for 550 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 = -408.410625451 -408.413043538 -408.413043538 Force two-norm initial, final = 0.673918 1.02134e-07 Force max component initial, final = 0.614914 5.32459e-08 Final line search alpha, max atom move = 1 5.32459e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57611 | 0.57611 | 0.57611 | 0.0 | 83.11 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 5.77 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.08 Other | | 0.05612 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 313653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313653 -408.47521 -408.47521 -240.00944 201.06686 -167.1332 -753.96199 -408.47521 0 313700 -408.47775 -408.47775 45.271951 -85.45311 150.21738 71.051587 -408.47775 0 313800 -408.47792 -408.47792 0.80061237 1.0339965 -4.3650754 5.732916 -408.47792 0 313900 -408.47792 -408.47792 -0.58018646 -0.81454799 -0.84428815 -0.08172324 -408.47792 0 314000 -408.47792 -408.47792 -0.028220707 0.022388056 -0.009507359 -0.097542819 -408.47792 0 314035 -408.47792 -408.47792 -0.0013458564 -0.012857451 -0.015682729 0.024502611 -408.47792 0 Loop time of 0.464096 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.475205469 -408.477917996 -408.477917996 Force two-norm initial, final = 0.710118 2.9181e-05 Force max component initial, final = 0.64541 2.09778e-05 Final line search alpha, max atom move = 1 2.09778e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37774 | 0.37774 | 0.37774 | 0.0 | 81.39 Neigh | 0.035951 | 0.035951 | 0.035951 | 0.0 | 7.75 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 3.02 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.08 Other | | 0.03592 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 314035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314035 -408.54026 -408.54026 -239.11887 200.73737 -171.65926 -746.43473 -408.54026 0 314100 -408.54283 -408.54283 -3.5787017 -21.892665 -35.374041 46.530601 -408.54283 0 314200 -408.54292 -408.54292 2.2889523 1.9773506 1.3838282 3.505678 -408.54292 0 314300 -408.54292 -408.54292 1.7576628 2.2855714 1.0215033 1.9659138 -408.54292 0 314400 -408.54292 -408.54292 0.0047349664 -0.020696467 0.026367848 0.0085335183 -408.54292 0 314500 -408.54292 -408.54292 1.9003448e-05 4.0057277e-05 5.7215469e-06 1.1231519e-05 -408.54292 0 314600 -408.54292 -408.54292 5.6225976e-10 -5.3590858e-08 1.7526006e-08 3.7751631e-08 -408.54292 0 314604 -408.54292 -408.54292 1.1336791e-09 -1.0165258e-07 1.3209893e-07 -2.7045314e-08 -408.54292 0 Loop time of 0.693279 on 1 procs for 569 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.540264036 -408.542920125 -408.542920125 Force two-norm initial, final = 0.704198 3.83355e-10 Force max component initial, final = 0.638826 1.13043e-10 Final line search alpha, max atom move = 1 1.13043e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57729 | 0.57729 | 0.57729 | 0.0 | 83.27 Neigh | 0.040219 | 0.040219 | 0.040219 | 0.0 | 5.80 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 2.90 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.05496 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 73 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 : 314604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314604 -408.59837 -408.59837 -207.82174 192.58932 -162.08448 -653.97006 -408.59837 0 314700 -408.60046 -408.60046 10.517844 30.667806 2.2903885 -1.4046632 -408.60046 0 314800 -408.60047 -408.60047 4.1234049 3.3149329 2.7259623 6.3293194 -408.60047 0 314900 -408.60047 -408.60047 -0.47500491 -0.15811313 -0.9126303 -0.3542713 -408.60047 0 315000 -408.60047 -408.60047 -0.0079371446 -0.039798221 0.0036333204 0.012353466 -408.60047 0 315100 -408.60047 -408.60047 -0.024690687 -0.051752811 -0.018559002 -0.003760248 -408.60047 0 315200 -408.60047 -408.60047 -0.0072006619 -0.0067053071 -0.0085573338 -0.0063393448 -408.60047 0 315300 -408.60047 -408.60047 -0.00027855888 3.1062723e-05 -0.00041990154 -0.00044683782 -408.60047 0 315400 -408.60047 -408.60047 -3.1849021e-08 -1.0957221e-08 -3.8091556e-08 -4.6498285e-08 -408.60047 0 315432 -408.60047 -408.60047 1.9032681e-07 2.1018621e-07 1.6810439e-07 1.9268983e-07 -408.60047 0 Loop time of 1.01572 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.598369531 -408.600472425 -408.600472425 Force two-norm initial, final = 0.623614 2.99506e-10 Force max component initial, final = 0.559573 1.79768e-10 Final line search alpha, max atom move = 1 1.79768e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86648 | 0.86648 | 0.86648 | 0.0 | 85.31 Neigh | 0.036093 | 0.036093 | 0.036093 | 0.0 | 3.55 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 2.84 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.08 Other | | 0.08326 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315432 -408.6434 -408.6434 -158.59597 164.56743 -139.94373 -500.41163 -408.6434 0 315500 -408.64463 -408.64463 -0.88051534 -7.6637236 -4.7993217 9.8214994 -408.64463 0 315600 -408.64464 -408.64464 0.094449159 -0.27305576 0.035643202 0.52076003 -408.64464 0 315700 -408.64464 -408.64464 -0.31543376 -0.42406275 -0.26282892 -0.25940962 -408.64464 0 315800 -408.64464 -408.64464 0.42113173 -0.47241982 1.1170511 0.61876386 -408.64464 0 315900 -408.64464 -408.64464 -0.023133975 -0.025157676 -0.030258868 -0.013985382 -408.64464 0 315965 -408.64464 -408.64464 0.00027920288 7.2583935e-05 0.00013479676 0.00063022794 -408.64464 0 Loop time of 0.663799 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.643398013 -408.644642924 -408.644642924 Force two-norm initial, final = 0.484708 8.64839e-07 Force max component initial, final = 0.428103 5.39226e-07 Final line search alpha, max atom move = 1 5.39226e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5658 | 0.5658 | 0.5658 | 0.0 | 85.24 Neigh | 0.023639 | 0.023639 | 0.023639 | 0.0 | 3.56 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05471 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315965 -408.66857 -408.66857 -86.674152 122.00374 -103.20982 -278.81637 -408.66857 0 316000 -408.66894 -408.66894 -3.370195 1.2711924 -8.989439 -2.3923384 -408.66894 0 316100 -408.66896 -408.66896 1.8795566 0.048695611 1.579244 4.0107303 -408.66896 0 316200 -408.66896 -408.66896 -0.5900638 -1.603669 -0.058485044 -0.1080374 -408.66896 0 316300 -408.66896 -408.66896 0.013398652 0.00067310577 0.010245244 0.029277606 -408.66896 0 316345 -408.66896 -408.66896 -0.00015166335 -0.0028939498 -0.0040215842 0.0064605439 -408.66896 0 Loop time of 0.490273 on 1 procs for 380 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 = -408.668570794 -408.668963068 -408.668963068 Force two-norm initial, final = 0.284773 7.34743e-06 Force max component initial, final = 0.238497 5.52668e-06 Final line search alpha, max atom move = 1 5.52668e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4165 | 0.4165 | 0.4165 | 0.0 | 84.95 Neigh | 0.018441 | 0.018441 | 0.018441 | 0.0 | 3.76 Comm | 0.014316 | 0.014316 | 0.014316 | 0.0 | 2.92 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.04051 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 316345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316345 -408.6696 -408.6696 -1.7663559 61.387009 -58.356284 -8.3297929 -408.6696 0 316400 -408.66961 -408.66961 -0.19458858 0.12287406 -0.15053207 -0.55610772 -408.66961 0 316500 -408.66961 -408.66961 -0.1102164 -0.015649738 -0.13509382 -0.17990565 -408.66961 0 316600 -408.66961 -408.66961 -0.0059774552 0.0034787118 -0.012445792 -0.0089652858 -408.66961 0 316700 -408.66961 -408.66961 0.0015598453 0.0015740533 0.0014639234 0.0016415592 -408.66961 0 316800 -408.66961 -408.66961 -4.5227954e-07 7.4926498e-05 -9.7600421e-05 2.1317084e-05 -408.66961 0 316870 -408.66961 -408.66961 9.6940899e-08 1.2890597e-07 1.1745736e-07 4.445936e-08 -408.66961 0 Loop time of 0.620851 on 1 procs for 525 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 = -408.669602464 -408.669605617 -408.669605617 Force two-norm initial, final = 0.0728376 1.83377e-10 Force max component initial, final = 0.0525061 1.10251e-10 Final line search alpha, max atom move = 1 1.10251e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55051 | 0.55051 | 0.55051 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.70 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.09 Other | | 0.05293 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316870 -408.64532 -408.64532 88.35252 -8.4279779 -6.2051353 279.69067 -408.64532 0 316900 -408.64566 -408.64566 -19.372027 5.2968664 -16.199924 -47.213023 -408.64566 0 317000 -408.64569 -408.64569 -0.91377765 -0.59678008 -2.0523317 -0.092221142 -408.64569 0 317100 -408.64569 -408.64569 -0.010855907 0.071654872 -0.12624965 0.022027062 -408.64569 0 317200 -408.64569 -408.64569 -0.01012161 -0.011102289 0.012446396 -0.031708939 -408.64569 0 317233 -408.64569 -408.64569 0.0023072595 -0.029787954 0.039106193 -0.0023964599 -408.64569 0 Loop time of 0.46447 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.645319426 -408.645685578 -408.645685578 Force two-norm initial, final = 0.250693 5.17381e-05 Force max component initial, final = 0.239227 3.34513e-05 Final line search alpha, max atom move = 1 3.34513e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39176 | 0.39176 | 0.39176 | 0.0 | 84.35 Neigh | 0.020519 | 0.020519 | 0.020519 | 0.0 | 4.42 Comm | 0.013492 | 0.013492 | 0.013492 | 0.0 | 2.90 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.08 Other | | 0.03825 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317233 -408.59777 -408.59777 176.56165 -68.723423 47.699851 550.70852 -408.59777 0 317300 -408.59913 -408.59913 -4.0526246 -4.296364 -4.3042723 -3.5572376 -408.59913 0 317400 -408.59915 -408.59915 -0.10969341 1.8988411 -1.084631 -1.1432903 -408.59915 0 317500 -408.59916 -408.59916 -0.017164981 -0.027675192 -0.031542513 0.0077227633 -408.59916 0 317600 -408.59916 -408.59916 0.0012515059 -0.016649923 0.020393832 1.0608913e-05 -408.59916 0 317700 -408.59916 -408.59916 3.1528394e-07 2.2140629e-07 8.9221352e-08 6.3522418e-07 -408.59916 0 317739 -408.59916 -408.59916 -3.3787495e-09 -2.6768759e-09 7.391692e-09 -1.4851064e-08 -408.59916 0 Loop time of 0.609723 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 = -408.597769027 -408.599155169 -408.599155169 Force two-norm initial, final = 0.498247 1.37579e-10 Force max component initial, final = 0.471069 3.66666e-11 Final line search alpha, max atom move = 1 3.66666e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51942 | 0.51942 | 0.51942 | 0.0 | 85.19 Neigh | 0.023099 | 0.023099 | 0.023099 | 0.0 | 3.79 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 2.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.0494 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317739 -408.53336 -408.53336 244.46078 -122.06283 85.812055 769.63311 -408.53336 0 317800 -408.53592 -408.53592 37.08966 -15.972402 46.808007 80.433375 -408.53592 0 317900 -408.53597 -408.53597 -1.0961554 1.027779 -1.116431 -3.1998143 -408.53597 0 318000 -408.53597 -408.53597 0.99496307 1.2992297 0.74512787 0.94053168 -408.53597 0 318100 -408.53598 -408.53598 0.02038159 0.098344319 -0.054528615 0.017329066 -408.53598 0 318200 -408.53598 -408.53598 -5.8896453e-06 -0.0026824111 0.0015808167 0.0010839255 -408.53598 0 318275 -408.53598 -408.53598 -1.4510826e-05 -0.000386446 0.0004772298 -0.00013431627 -408.53598 0 Loop time of 0.666197 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 = -408.533359954 -408.53597503 -408.53597503 Force two-norm initial, final = 0.700161 5.84782e-07 Force max component initial, final = 0.658427 4.08331e-07 Final line search alpha, max atom move = 1 4.08331e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56894 | 0.56894 | 0.56894 | 0.0 | 85.40 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 3.40 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 2.81 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.08 Other | | 0.05525 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 318275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318275 -408.45972 -408.45972 286.04017 -156.14898 114.37631 899.89316 -408.45972 0 318300 -408.46293 -408.46293 30.069648 36.67803 23.443933 30.086981 -408.46293 0 318400 -408.46325 -408.46325 -5.6462317 -4.8040034 -13.247402 1.1127106 -408.46325 0 318500 -408.46325 -408.46325 -0.30577278 0.61797177 -0.46582885 -1.0694613 -408.46325 0 318600 -408.46325 -408.46325 -0.12172396 -0.034853292 -0.5302261 0.1999075 -408.46325 0 318700 -408.46325 -408.46325 0.17204969 0.22137238 0.1412147 0.15356199 -408.46325 0 318800 -408.46325 -408.46325 -0.00094901647 -0.0013738423 -0.00039052442 -0.0010826827 -408.46325 0 318869 -408.46325 -408.46325 3.3683614e-06 1.3584623e-05 -2.1169011e-06 -1.362638e-06 -408.46325 0 Loop time of 0.708998 on 1 procs for 594 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 = -408.45971714 -408.46325498 -408.46325498 Force two-norm initial, final = 0.821984 1.36011e-08 Force max component initial, final = 0.770017 1.16296e-08 Final line search alpha, max atom move = 1 1.16296e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59611 | 0.59611 | 0.59611 | 0.0 | 84.08 Neigh | 0.035105 | 0.035105 | 0.035105 | 0.0 | 4.95 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 2.87 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.05674 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 318869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318869 -408.38372 -408.38372 301.75373 -180.04844 129.2908 956.01883 -408.38372 0 318900 -408.38739 -408.38739 -22.24564 0.28618514 29.618053 -96.64116 -408.38739 0 319000 -408.38764 -408.38764 1.5890334 -3.2299736 12.565033 -4.5679595 -408.38764 0 319100 -408.38765 -408.38765 0.050022304 0.37293969 0.30836363 -0.53123641 -408.38765 0 319200 -408.38765 -408.38765 -0.5083674 -0.045579318 -0.92004027 -0.55948261 -408.38765 0 319300 -408.38765 -408.38765 -0.0044515002 0.034151721 -0.25475295 0.20724673 -408.38765 0 319400 -408.38765 -408.38765 0.017137064 0.031421103 -0.016039239 0.036029327 -408.38765 0 319500 -408.38765 -408.38765 0.016295028 0.019180578 0.01441501 0.015289496 -408.38765 0 319600 -408.38765 -408.38765 -0.0047975371 -0.0053673966 -0.0043684741 -0.0046567406 -408.38765 0 319700 -408.38765 -408.38765 -3.2553116e-08 -6.6536723e-08 -6.265024e-09 -2.4857602e-08 -408.38765 0 319800 -408.38765 -408.38765 5.2711408e-08 8.3242928e-08 5.334385e-08 2.1547446e-08 -408.38765 0 319815 -408.38765 -408.38765 1.3293501e-08 9.1999033e-09 -7.888889e-09 3.8569489e-08 -408.38765 0 Loop time of 1.11697 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.383723264 -408.387647238 -408.387647238 Force two-norm initial, final = 0.875775 3.8843e-11 Force max component initial, final = 0.818237 3.30055e-11 Final line search alpha, max atom move = 1 3.30055e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95562 | 0.95562 | 0.95562 | 0.0 | 85.55 Neigh | 0.037541 | 0.037541 | 0.037541 | 0.0 | 3.36 Comm | 0.031554 | 0.031554 | 0.031554 | 0.0 | 2.82 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.08 Other | | 0.09118 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 319815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319815 -408.31015 -408.31015 299.29528 -180.27722 132.29297 945.8701 -408.31015 0 319900 -408.31391 -408.31391 0.52762105 5.3224762 7.364113 -11.103726 -408.31391 0 320000 -408.31393 -408.31393 0.84975807 -0.17391135 2.3841884 0.3389972 -408.31393 0 320100 -408.31393 -408.31393 -0.10704399 0.18597849 -0.27774719 -0.22936326 -408.31393 0 320200 -408.31393 -408.31393 1.914142e-05 0.0008113719 0.00090945013 -0.0016633978 -408.31393 0 320210 -408.31393 -408.31393 1.8179688e-05 -0.00090818509 -0.00036752081 0.001330245 -408.31393 0 Loop time of 0.488231 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.310152103 -408.313930953 -408.313930953 Force two-norm initial, final = 0.866763 1.42038e-06 Force max component initial, final = 0.80976 1.13866e-06 Final line search alpha, max atom move = 1 1.13866e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40161 | 0.40161 | 0.40161 | 0.0 | 82.26 Neigh | 0.032143 | 0.032143 | 0.032143 | 0.0 | 6.58 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.08 Other | | 0.03935 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 320210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320210 -408.2429 -408.2429 279.30657 -173.09685 125.54649 885.47009 -408.2429 0 320211 -408.2429 -408.2429 279.30657 -173.09685 125.54649 885.47009 -408.2429 0 Loop time of 0.0286689 on 1 procs for 1 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.24289958 -408.24289958 -408.24289958 Force two-norm initial, final = 0.81144 0.81144 Force max component initial, final = 0.758253 0.758253 Final line search alpha, max atom move = 1.25773e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024133 | 0.024133 | 0.024133 | 0.0 | 84.18 Neigh | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 3.98 Comm | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002491 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 320211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320211 -408.17573 -408.17573 541.98476 -343.02481 245.7595 1723.2196 -408.17573 0 320300 -408.18735 -408.18735 -41.310503 -27.330956 -20.548734 -76.051818 -408.18735 0 320400 -408.18743 -408.18743 0.1460852 0.052281336 1.2803757 -0.8944014 -408.18743 0 320500 -408.18743 -408.18743 2.6843756 4.9750681 -0.91166232 3.989721 -408.18743 0 320600 -408.18743 -408.18743 -0.072776845 -0.26710406 -0.11668269 0.16545622 -408.18743 0 320700 -408.18743 -408.18743 -0.03116713 -0.0071976657 -0.03480711 -0.051496615 -408.18743 0 320800 -408.18743 -408.18743 -0.020668507 -0.030140701 -0.04070815 0.0088433291 -408.18743 0 320900 -408.18743 -408.18743 -0.025673436 -0.0083560275 -0.022562766 -0.046101515 -408.18743 0 321000 -408.18743 -408.18743 5.2177297e-06 3.4582483e-05 9.4378505e-06 -2.8367144e-05 -408.18743 0 321100 -408.18743 -408.18743 -5.8573663e-09 -1.9277691e-07 -2.3830087e-07 4.1350568e-07 -408.18743 0 321141 -408.18743 -408.18743 3.277532e-08 5.4530412e-08 1.2360877e-08 3.1434671e-08 -408.18743 0 Loop time of 1.16755 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.175728625 -408.187431099 -408.187431099 Force two-norm initial, final = 1.58046 5.53661e-11 Force max component initial, final = 1.47564 4.67343e-11 Final line search alpha, max atom move = 1 4.67343e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99272 | 0.99272 | 0.99272 | 0.0 | 85.03 Neigh | 0.042073 | 0.042073 | 0.042073 | 0.0 | 3.60 Comm | 0.033484 | 0.033484 | 0.033484 | 0.0 | 2.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.08 Other | | 0.09809 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 321141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321141 -408.1377 -408.1377 201.19048 -123.3369 91.991167 634.91717 -408.1377 0 321200 -408.13931 -408.13931 31.48345 28.022272 31.100425 35.327653 -408.13931 0 321300 -408.13937 -408.13937 2.5422261 1.9672291 0.76699373 4.8924556 -408.13937 0 321400 -408.13937 -408.13937 -0.36863967 -1.3386593 0.2464465 -0.013706245 -408.13937 0 321500 -408.13937 -408.13937 0.02531639 0.30979933 0.21881511 -0.45266527 -408.13937 0 321600 -408.13937 -408.13937 0.14797554 0.11690522 0.180844 0.14617741 -408.13937 0 321700 -408.13937 -408.13937 -0.00096090685 -0.00087385589 -0.0035241308 0.0015152661 -408.13937 0 321800 -408.13937 -408.13937 -0.0023126196 -0.0016622253 -0.001010547 -0.0042650866 -408.13937 0 321900 -408.13937 -408.13937 -9.1930869e-08 4.0053869e-06 3.4633535e-06 -7.744533e-06 -408.13937 0 322000 -408.13937 -408.13937 3.6473643e-09 -1.2441853e-08 1.0176726e-08 1.320722e-08 -408.13937 0 322100 -408.13937 -408.13937 1.7077845e-08 2.3738391e-08 2.1330513e-08 6.1646304e-09 -408.13937 0 322111 -408.13937 -408.13937 1.9400605e-09 7.011638e-09 -1.3578555e-09 1.663989e-10 -408.13937 0 Loop time of 1.19075 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.137699868 -408.13937133 -408.13937133 Force two-norm initial, final = 0.581693 6.37725e-12 Force max component initial, final = 0.543961 6.00902e-12 Final line search alpha, max atom move = 1 6.00902e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 86.15 Neigh | 0.030249 | 0.030249 | 0.030249 | 0.0 | 2.54 Comm | 0.033649 | 0.033649 | 0.033649 | 0.0 | 2.83 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.08 Other | | 0.09986 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 322111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322111 -408.10226 -408.10226 151.67227 -95.494133 70.004365 480.50657 -408.10226 0 322200 -408.1032 -408.1032 -1.5389788 0.47180861 0.40977724 -5.4985223 -408.1032 0 322300 -408.10322 -408.10322 -1.1002895 -1.4955438 -0.42886358 -1.3764613 -408.10322 0 322400 -408.10322 -408.10322 0.034503023 -0.26644851 0.37136009 -0.001402511 -408.10322 0 322500 -408.10322 -408.10322 -0.0307999 -0.019449918 -0.053019147 -0.019930635 -408.10322 0 322600 -408.10322 -408.10322 -0.0013942533 -0.00094149839 -0.003470622 0.00022936049 -408.10322 0 322700 -408.10322 -408.10322 -1.1943782e-05 -3.5881572e-06 -2.1211924e-05 -1.1031266e-05 -408.10322 0 322800 -408.10322 -408.10322 -4.6192507e-08 -4.8359462e-07 3.8803946e-07 -4.3022357e-08 -408.10322 0 322900 -408.10322 -408.10322 -1.110274e-08 4.6369595e-09 -2.4680545e-08 -1.3264635e-08 -408.10322 0 322941 -408.10322 -408.10322 4.7586236e-09 3.6807059e-09 7.5057821e-10 9.8445866e-09 -408.10322 0 Loop time of 0.989772 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.10225815 -408.103217383 -408.103217383 Force two-norm initial, final = 0.440463 1.47346e-11 Force max component initial, final = 0.411751 8.43549e-12 Final line search alpha, max atom move = 1 8.43549e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85391 | 0.85391 | 0.85391 | 0.0 | 86.27 Neigh | 0.024819 | 0.024819 | 0.024819 | 0.0 | 2.51 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 2.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.08 Other | | 0.08232 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 322941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322941 -408.07917 -408.07917 98.89633 -62.762986 43.544242 315.90773 -408.07917 0 323000 -408.07958 -408.07958 9.3438352 2.393603 15.036594 10.601308 -408.07958 0 323100 -408.07958 -408.07958 0.10695979 -0.090034478 0.27311345 0.1378004 -408.07958 0 323200 -408.07958 -408.07958 0.18756745 0.66591024 -0.051490416 -0.051717474 -408.07958 0 323300 -408.07958 -408.07958 0.01489981 0.21929721 -0.15796935 -0.016628425 -408.07958 0 323400 -408.07958 -408.07958 0.056944965 0.032859948 0.10401736 0.033957583 -408.07958 0 323500 -408.07958 -408.07958 1.778179e-05 9.2073903e-05 -7.3748944e-05 3.5020412e-05 -408.07958 0 323600 -408.07958 -408.07958 3.815832e-06 2.8734723e-06 4.0322622e-06 4.5417617e-06 -408.07958 0 323700 -408.07958 -408.07958 -1.3472283e-08 -8.39194e-09 -1.876521e-08 -1.3259699e-08 -408.07958 0 323719 -408.07958 -408.07958 -5.3457288e-09 -6.3946187e-08 3.341882e-08 1.449018e-08 -408.07958 0 Loop time of 0.888903 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.079167385 -408.079583828 -408.079583828 Force two-norm initial, final = 0.289219 6.61187e-11 Force max component initial, final = 0.270745 5.48126e-11 Final line search alpha, max atom move = 1 5.48126e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77598 | 0.77598 | 0.77598 | 0.0 | 87.30 Neigh | 0.012913 | 0.012913 | 0.012913 | 0.0 | 1.45 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 2.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.08 Other | | 0.07458 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323719 -408.06814 -408.06814 48.078502 -26.899943 23.137369 147.99808 -408.06814 0 323800 -408.06824 -408.06824 -0.11774559 -0.076942279 -0.025927188 -0.2503673 -408.06824 0 323900 -408.06824 -408.06824 0.42138044 0.65391314 0.39862175 0.21160644 -408.06824 0 324000 -408.06824 -408.06824 -0.0044735006 0.0084366306 0.0022579536 -0.024115086 -408.06824 0 324100 -408.06824 -408.06824 -7.5740646e-05 -4.4715749e-05 -7.4434929e-05 -0.00010807126 -408.06824 0 324124 -408.06824 -408.06824 2.8046457e-07 -1.8601428e-05 -1.851845e-05 3.7961271e-05 -408.06824 0 Loop time of 0.449763 on 1 procs for 405 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 = -408.068144089 -408.068236037 -408.068236037 Force two-norm initial, final = 0.135406 4.15562e-08 Force max component initial, final = 0.126853 3.25371e-08 Final line search alpha, max atom move = 1 3.25371e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39214 | 0.39214 | 0.39214 | 0.0 | 87.19 Neigh | 0.0078871 | 0.0078871 | 0.0078871 | 0.0 | 1.75 Comm | 0.012398 | 0.012398 | 0.012398 | 0.0 | 2.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.09 Other | | 0.03684 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 324124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324124 -408.07044 -408.07044 -10.090789 4.9590685 -3.2161372 -32.015298 -408.07044 0 324200 -408.07044 -408.07044 0.36024179 0.44113221 0.35806522 0.28152794 -408.07044 0 324300 -408.07044 -408.07044 0.0093190248 -0.042146257 0.029185113 0.040918218 -408.07044 0 324394 -408.07044 -408.07044 0.00036441477 -0.00024564832 -0.00026147025 0.0016003629 -408.07044 0 Loop time of 0.307199 on 1 procs for 270 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.07044196 -408.070444816 -408.070444816 Force two-norm initial, final = 0.0284835 1.76912e-06 Force max component initial, final = 0.0274424 1.37178e-06 Final line search alpha, max atom move = 1 1.37178e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27109 | 0.27109 | 0.27109 | 0.0 | 88.24 Neigh | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.30 Comm | 0.0084367 | 0.0084367 | 0.0084367 | 0.0 | 2.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.09 Other | | 0.02644 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 324394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324394 -408.08431 -408.08431 -56.561641 39.759037 -24.653035 -184.79093 -408.08431 0 324400 -408.08441 -408.08441 57.421616 31.899769 90.446181 49.918899 -408.08441 0 324500 -408.08485 -408.08485 -0.14499875 3.9519777 -4.732291 0.34531712 -408.08485 0 324600 -408.08485 -408.08485 -0.38497189 -0.42568088 -0.21308073 -0.51615407 -408.08485 0 324700 -408.08485 -408.08485 0.056823316 0.047305055 0.069472039 0.053692856 -408.08485 0 324730 -408.08485 -408.08485 -0.041107213 -0.062571644 -0.029740676 -0.031009319 -408.08485 0 Loop time of 0.39664 on 1 procs for 336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.084313151 -408.084846957 -408.084846957 Force two-norm initial, final = 0.169716 6.64838e-05 Force max component initial, final = 0.158395 5.36288e-05 Final line search alpha, max atom move = 1 5.36288e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33742 | 0.33742 | 0.33742 | 0.0 | 85.07 Neigh | 0.014281 | 0.014281 | 0.014281 | 0.0 | 3.60 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 2.93 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.08 Other | | 0.03293 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 324730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324730 -408.11141 -408.11141 -109.97838 67.680139 -49.442448 -348.17283 -408.11141 0 324800 -408.11193 -408.11193 -2.944887 -2.6337216 -2.3487737 -3.8521657 -408.11193 0 324900 -408.11194 -408.11194 0.30225089 0.84972311 0.41003564 -0.35300609 -408.11194 0 325000 -408.11194 -408.11194 0.1277958 0.38112041 0.11790045 -0.11563345 -408.11194 0 325100 -408.11194 -408.11194 -0.010623808 -0.07677024 -0.0065882098 0.051487025 -408.11194 0 325200 -408.11194 -408.11194 -2.5010836e-06 -1.0041423e-05 -3.9883141e-05 4.2421313e-05 -408.11194 0 325300 -408.11194 -408.11194 -1.5528405e-07 -1.4640959e-06 1.0956362e-06 -9.7392366e-08 -408.11194 0 325364 -408.11194 -408.11194 1.0764187e-09 -4.6912209e-09 -2.6364943e-08 3.428542e-08 -408.11194 0 Loop time of 0.761607 on 1 procs for 634 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 = -408.111409032 -408.111936276 -408.111936276 Force two-norm initial, final = 0.318635 3.74431e-11 Force max component initial, final = 0.298421 2.93873e-11 Final line search alpha, max atom move = 1 2.93873e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64172 | 0.64172 | 0.64172 | 0.0 | 84.26 Neigh | 0.034953 | 0.034953 | 0.034953 | 0.0 | 4.59 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 2.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.06212 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 325364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325364 -408.15015 -408.15015 -157.27736 98.365358 -72.543025 -497.6544 -408.15015 0 325400 -408.15117 -408.15117 1.4145268 6.9910666 34.182785 -36.930272 -408.15117 0 325500 -408.15124 -408.15124 -1.5821714 -0.74912387 -3.7561231 -0.24126723 -408.15124 0 325600 -408.15124 -408.15124 -0.076673976 -0.34646774 -0.029594411 0.14604022 -408.15124 0 325700 -408.15124 -408.15124 0.0041276236 0.019717756 0.053071223 -0.060406107 -408.15124 0 325795 -408.15124 -408.15124 0.0116942 0.017331212 0.0062516815 0.011499707 -408.15124 0 Loop time of 0.537387 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.150149163 -408.151242841 -408.151242841 Force two-norm initial, final = 0.455997 1.87445e-05 Force max component initial, final = 0.426493 1.48492e-05 Final line search alpha, max atom move = 1 1.48492e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4409 | 0.4409 | 0.4409 | 0.0 | 82.05 Neigh | 0.037033 | 0.037033 | 0.037033 | 0.0 | 6.89 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 2.98 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.04291 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 325795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325795 -408.20043 -408.20043 -201.10763 120.91711 -91.642521 -632.59748 -408.20043 0 325800 -408.20151 -408.20151 -152.5077 -338.74461 369.5847 -488.36317 -408.20151 0 325900 -408.20222 -408.20222 -21.920619 -26.833342 -9.9211828 -29.007331 -408.20222 0 326000 -408.20223 -408.20223 -0.044926159 -0.061256947 0.14688746 -0.22040899 -408.20223 0 326100 -408.20223 -408.20223 0.54409862 0.41771087 0.79708425 0.41750075 -408.20223 0 326200 -408.20223 -408.20223 -0.0012992239 -0.0046485488 -0.0087778119 0.0095286889 -408.20223 0 326300 -408.20223 -408.20223 0.00079503454 -0.00029498627 0.001408305 0.0012717849 -408.20223 0 326400 -408.20223 -408.20223 -3.0389483e-06 8.9344973e-07 2.5162818e-06 -1.2526576e-05 -408.20223 0 326500 -408.20223 -408.20223 8.0607612e-08 6.7305343e-08 9.5099182e-08 7.9418311e-08 -408.20223 0 326600 -408.20223 -408.20223 -3.7569322e-08 -2.3352944e-08 -6.3175719e-08 -2.6179303e-08 -408.20223 0 326675 -408.20223 -408.20223 3.4875806e-09 2.6610725e-09 6.5729427e-09 1.2287266e-09 -408.20223 0 Loop time of 1.05711 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.200433201 -408.202229059 -408.202229059 Force two-norm initial, final = 0.579101 7.02677e-12 Force max component initial, final = 0.542053 5.63126e-12 Final line search alpha, max atom move = 1 5.63126e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9056 | 0.9056 | 0.9056 | 0.0 | 85.67 Neigh | 0.032382 | 0.032382 | 0.032382 | 0.0 | 3.06 Comm | 0.030063 | 0.030063 | 0.030063 | 0.0 | 2.84 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.08802 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 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 : 326675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326675 -408.26117 -408.26117 -238.75943 140.73094 -107.78894 -749.22029 -408.26117 0 326700 -408.26346 -408.26346 32.713271 -19.784323 58.855447 59.068688 -408.26346 0 326800 -408.26372 -408.26372 6.0998714 7.1837943 -0.65912839 11.774948 -408.26372 0 326900 -408.26372 -408.26372 1.107744 0.47135514 1.4466663 1.4052106 -408.26372 0 327000 -408.26373 -408.26373 0.23789453 0.28256336 -0.15663605 0.58775627 -408.26373 0 327100 -408.26373 -408.26373 -0.19478292 -0.148202 -0.19554004 -0.24060672 -408.26373 0 327200 -408.26373 -408.26373 -0.00016032813 0.0012403971 -0.0016193191 -0.0001020624 -408.26373 0 327300 -408.26373 -408.26373 1.7403175e-05 -0.00061139538 -8.2237036e-05 0.00074584194 -408.26373 0 327400 -408.26373 -408.26373 1.9648592e-05 0.00074358174 -0.0011854617 0.00050082575 -408.26373 0 327500 -408.26373 -408.26373 -1.4985664e-08 -2.7293751e-08 -1.1184181e-08 -6.4790598e-09 -408.26373 0 327533 -408.26373 -408.26373 5.5828285e-10 1.3412841e-10 1.3938688e-09 1.468514e-10 -408.26373 0 Loop time of 1.05535 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.261174068 -408.263725319 -408.263725319 Force two-norm initial, final = 0.685476 2.96477e-12 Force max component initial, final = 0.641852 1.1939e-12 Final line search alpha, max atom move = 1 1.1939e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90004 | 0.90004 | 0.90004 | 0.0 | 85.28 Neigh | 0.035877 | 0.035877 | 0.035877 | 0.0 | 3.40 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 2.87 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.09 Other | | 0.08801 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 327533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327533 -408.32988 -408.32988 -263.45772 158.49593 -117.89875 -830.97034 -408.32988 0 327600 -408.33301 -408.33301 7.8185595 2.1231081 13.466553 7.8660176 -408.33301 0 327700 -408.33309 -408.33309 3.5498204 8.2193095 6.40402 -3.9738683 -408.33309 0 327800 -408.33309 -408.33309 0.024494109 0.040648661 0.24204379 -0.20921012 -408.33309 0 327900 -408.33309 -408.33309 0.004885668 -0.0068930779 -0.033399839 0.054949921 -408.33309 0 328000 -408.33309 -408.33309 3.7775827e-05 -0.00028092678 0.00023373036 0.0001605239 -408.33309 0 328100 -408.33309 -408.33309 2.1734445e-07 -1.0321811e-05 -4.7668679e-06 1.5740712e-05 -408.33309 0 328171 -408.33309 -408.33309 1.5561038e-06 2.1127036e-06 1.8202091e-06 7.3539855e-07 -408.33309 0 Loop time of 0.750432 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.329881249 -408.333086859 -408.333086859 Force two-norm initial, final = 0.760939 2.47242e-09 Force max component initial, final = 0.711718 1.80869e-09 Final line search alpha, max atom move = 1 1.80869e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63151 | 0.63151 | 0.63151 | 0.0 | 84.15 Neigh | 0.035959 | 0.035959 | 0.035959 | 0.0 | 4.79 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 2.90 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.08 Other | | 0.06054 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 328171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328171 -408.4046 -408.4046 -281.96755 159.56659 -125.51662 -879.95262 -408.4046 0 328200 -408.40789 -408.40789 19.446205 77.83933 7.7829456 -27.283661 -408.40789 0 328300 -408.40824 -408.40824 -6.1081256 -5.5781408 -5.7146919 -7.0315441 -408.40824 0 328400 -408.40824 -408.40824 -0.0089365485 -0.90460823 -0.41506468 1.2928633 -408.40824 0 328500 -408.40824 -408.40824 -0.0011342409 0.00083843695 0.0050745204 -0.0093156801 -408.40824 0 328600 -408.40824 -408.40824 -0.00047495626 -0.00082292769 -8.7408577e-05 -0.00051453251 -408.40824 0 328690 -408.40824 -408.40824 -3.2447958e-07 -3.7947963e-07 -1.7276315e-07 -4.2119597e-07 -408.40824 0 Loop time of 0.638056 on 1 procs for 519 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 = -408.404599163 -408.408244257 -408.408244257 Force two-norm initial, final = 0.804897 5.65905e-10 Force max component initial, final = 0.753476 3.6071e-10 Final line search alpha, max atom move = 1 3.6071e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52905 | 0.52905 | 0.52905 | 0.0 | 82.92 Neigh | 0.038231 | 0.038231 | 0.038231 | 0.0 | 5.99 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 2.99 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.08 Other | | 0.05104 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328690 -408.47998 -408.47998 -277.09561 156.85094 -116.86144 -871.27634 -408.47998 0 328700 -408.48262 -408.48262 290.10383 96.116201 550.41757 223.77772 -408.48262 0 328800 -408.48362 -408.48362 -14.467089 -23.601651 -5.9073324 -13.892283 -408.48362 0 328900 -408.48362 -408.48362 -0.63633056 -0.71190655 -0.17015358 -1.0269315 -408.48362 0 329000 -408.48362 -408.48362 -0.23534252 -0.27203898 -0.33126915 -0.10271944 -408.48362 0 329100 -408.48362 -408.48362 -1.3062219 -0.79829 -1.8428346 -1.2775411 -408.48362 0 329200 -408.48362 -408.48362 0.072276363 0.10159733 0.051614439 0.063617317 -408.48362 0 329300 -408.48362 -408.48362 0.016560518 0.028687776 0.017669088 0.0033246898 -408.48362 0 329400 -408.48362 -408.48362 7.8553428e-06 -0.00056811983 0.00063269711 -4.1011251e-05 -408.48362 0 329500 -408.48362 -408.48362 -9.2508532e-08 -1.1611559e-07 -7.2331537e-08 -8.9078472e-08 -408.48362 0 329549 -408.48362 -408.48362 -9.0736439e-10 -8.0819959e-10 2.0454142e-09 -3.9593078e-09 -408.48362 0 Loop time of 1.03953 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.479977662 -408.483620582 -408.483620582 Force two-norm initial, final = 0.796587 4.87527e-12 Force max component initial, final = 0.745847 3.38988e-12 Final line search alpha, max atom move = 1 3.38988e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88569 | 0.88569 | 0.88569 | 0.0 | 85.20 Neigh | 0.035805 | 0.035805 | 0.035805 | 0.0 | 3.44 Comm | 0.029756 | 0.029756 | 0.029756 | 0.0 | 2.86 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.08723 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 329549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329549 -408.55092 -408.55092 -255.94931 136.21951 -100.58044 -803.48699 -408.55092 0 329600 -408.5545 -408.5545 -1.7821664 28.167177 -99.820385 66.306709 -408.5545 0 329700 -408.55464 -408.55464 0.24727687 0.034033919 -0.46447364 1.1722703 -408.55464 0 329800 -408.55464 -408.55464 0.36055758 0.42179695 1.4743513 -0.81447554 -408.55464 0 329900 -408.55464 -408.55464 -0.0066085668 -0.0073378827 -0.00738633 -0.0051014879 -408.55464 0 330000 -408.55464 -408.55464 6.9543393e-06 6.327908e-06 -3.3412808e-07 1.4869238e-05 -408.55464 0 330047 -408.55464 -408.55464 -1.3751742e-05 -1.7490469e-05 -1.2238202e-05 -1.1526554e-05 -408.55464 0 Loop time of 0.582401 on 1 procs for 498 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.550917457 -408.554643237 -408.554643237 Force two-norm initial, final = 0.733144 2.08272e-08 Force max component initial, final = 0.687641 1.49617e-08 Final line search alpha, max atom move = 1 1.49617e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48991 | 0.48991 | 0.48991 | 0.0 | 84.12 Neigh | 0.027566 | 0.027566 | 0.027566 | 0.0 | 4.73 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 2.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04732 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330047 -408.61134 -408.61134 -212.66358 99.999655 -71.843187 -666.14721 -408.61134 0 330100 -408.61345 -408.61345 4.0861571 -47.812366 -5.8314687 65.902306 -408.61345 0 330200 -408.61351 -408.61351 3.8215946 3.1058135 5.2881165 3.0708537 -408.61351 0 330300 -408.61351 -408.61351 0.74489949 -0.22477701 1.3537551 1.1057204 -408.61351 0 330400 -408.61351 -408.61351 0.063076446 0.14415878 0.2322745 -0.18720394 -408.61351 0 330500 -408.61351 -408.61351 -0.00016799941 0.0033338564 -0.0020601608 -0.0017776939 -408.61351 0 330600 -408.61351 -408.61351 -1.7041474e-05 0.00010633393 -2.0852683e-05 -0.00013660567 -408.61351 0 330700 -408.61351 -408.61351 -3.4008069e-07 1.1705027e-06 1.8779786e-06 -4.0687234e-06 -408.61351 0 330800 -408.61351 -408.61351 3.2319988e-08 1.1495417e-07 1.4428663e-07 -1.6228083e-07 -408.61351 0 330864 -408.61351 -408.61351 -1.3748181e-08 -1.714566e-08 -2.5998512e-08 1.8996302e-09 -408.61351 0 Loop time of 0.951741 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.611339887 -408.613513334 -408.613513334 Force two-norm initial, final = 0.605461 2.93378e-11 Force max component initial, final = 0.569972 2.22421e-11 Final line search alpha, max atom move = 1 2.22421e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81276 | 0.81276 | 0.81276 | 0.0 | 85.40 Neigh | 0.032964 | 0.032964 | 0.032964 | 0.0 | 3.46 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 2.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.08 Other | | 0.07791 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 330864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330864 -408.6528 -408.6528 -144.92699 49.758738 -27.799974 -456.73975 -408.6528 0 330900 -408.65377 -408.65377 5.0040151 2.3417537 -0.35062482 13.020916 -408.65377 0 331000 -408.65383 -408.65383 2.6316371 1.5081963 3.8905271 2.4961881 -408.65383 0 331100 -408.65383 -408.65383 0.16212042 -0.18932627 0.36087352 0.31481399 -408.65383 0 331200 -408.65383 -408.65383 0.2541427 0.18625445 0.28036199 0.29581165 -408.65383 0 331300 -408.65383 -408.65383 -0.0012273235 -0.0016971281 -0.0014312452 -0.00055359719 -408.65383 0 331400 -408.65383 -408.65383 -0.00011780567 -0.00010953189 0.00012398961 -0.00036787474 -408.65383 0 331500 -408.65383 -408.65383 -1.6218949e-07 3.5335088e-06 1.0247495e-06 -5.0448268e-06 -408.65383 0 331600 -408.65383 -408.65383 9.4204483e-08 1.1254703e-07 -1.2547847e-07 2.9554489e-07 -408.65383 0 331700 -408.65383 -408.65383 -3.2229028e-09 -7.3710595e-09 -1.1498335e-09 -1.1478155e-09 -408.65383 0 331710 -408.65383 -408.65383 -5.7846533e-09 2.9703499e-09 -6.7451908e-09 -1.3579119e-08 -408.65383 0 Loop time of 0.990704 on 1 procs for 846 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 = -408.652798291 -408.653825635 -408.653825635 Force two-norm initial, final = 0.412106 1.47154e-11 Force max component initial, final = 0.390727 1.16178e-11 Final line search alpha, max atom move = 1 1.16178e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8566 | 0.8566 | 0.8566 | 0.0 | 86.46 Neigh | 0.023091 | 0.023091 | 0.023091 | 0.0 | 2.33 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 2.82 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.08211 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331710 -408.67066 -408.67066 -61.140808 -7.3702745 19.834132 -195.88628 -408.67066 0 331717 -408.67118 -408.67118 12.811549 48.682881 -5.8671148 -4.3811185 -408.67118 0 Loop time of 0.031091 on 1 procs for 7 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.670658722 -408.671176436 -408.671176436 Force two-norm initial, final = 0.176634 0.0453865 Force max component initial, final = 0.167555 0.0416397 Final line search alpha, max atom move = 3.69086e-06 1.53686e-07 Iterations, force evaluations = 7 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022794 | 0.022794 | 0.022794 | 0.0 | 73.31 Neigh | 0.0049987 | 0.0049987 | 0.0049987 | 0.0 | 16.08 Comm | 0.00103 | 0.00103 | 0.00103 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.002251 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331717 -408.66414 -408.66414 36.747426 -31.912008 62.484918 79.669368 -408.66414 0 331800 -408.66418 -408.66418 -2.8944297 -3.6401503 -4.1506851 -0.89245381 -408.66418 0 331900 -408.66418 -408.66418 0.2774939 -0.10290291 1.4604784 -0.52509378 -408.66418 0 332000 -408.66418 -408.66418 0.38121995 0.6635593 0.028050258 0.4520503 -408.66418 0 332100 -408.66418 -408.66418 -0.0023070873 0.0029151021 -0.0068422235 -0.0029941406 -408.66418 0 332200 -408.66418 -408.66418 -0.00050256844 0.0010218928 -0.00074101329 -0.0017885848 -408.66418 0 332273 -408.66418 -408.66418 2.4859068e-06 -1.797914e-06 -1.3231674e-06 1.0578802e-05 -408.66418 0 Loop time of 0.666917 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 = -408.664143385 -408.664182381 -408.664182381 Force two-norm initial, final = 0.0944296 1.03656e-08 Force max component initial, final = 0.0681426 9.04814e-09 Final line search alpha, max atom move = 1 9.04814e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58292 | 0.58292 | 0.58292 | 0.0 | 87.41 Neigh | 0.0064547 | 0.0064547 | 0.0064547 | 0.0 | 0.97 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.79 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.05823 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332273 -408.6333 -408.6333 111.56898 -140.2295 118.81169 356.12474 -408.6333 0 332282 -408.63372 -408.63372 55.816198 61.310972 73.085489 33.052132 -408.63372 0 Loop time of 0.0394318 on 1 procs for 9 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.633295396 -408.63371986 -408.63371986 Force two-norm initial, final = 0.355659 0.0914815 Force max component initial, final = 0.304608 0.0625125 Final line search alpha, max atom move = 1.29264e-06 8.08063e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03169 | 0.03169 | 0.03169 | 0.0 | 80.37 Neigh | 0.0035443 | 0.0035443 | 0.0035443 | 0.0 | 8.99 Comm | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002965 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 332282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332282 -408.58244 -408.58244 243.90579 -127.57167 231.063 628.22605 -408.58244 0 332300 -408.58452 -408.58452 59.83219 130.84718 55.779804 -7.130416 -408.58452 0 332400 -408.585 -408.585 -3.4567907 2.9029308 -1.5388917 -11.734411 -408.585 0 332500 -408.58501 -408.58501 -0.51429549 1.518427 0.89176959 -3.9530831 -408.58501 0 332600 -408.58501 -408.58501 -0.017611366 -0.11763759 0.027605479 0.037198016 -408.58501 0 332687 -408.58501 -408.58501 -0.014759994 -0.026697075 -0.0467929 0.029209994 -408.58501 0 Loop time of 0.484012 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.582444857 -408.585009671 -408.585009671 Force two-norm initial, final = 0.608774 5.96799e-05 Force max component initial, final = 0.537371 4.00274e-05 Final line search alpha, max atom move = 1 4.00274e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39749 | 0.39749 | 0.39749 | 0.0 | 82.12 Neigh | 0.034055 | 0.034055 | 0.034055 | 0.0 | 7.04 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.96 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.08 Other | | 0.03766 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 332687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332687 -408.52239 -408.52239 232.47523 -211.06394 177.53953 730.95009 -408.52239 0 332700 -408.52437 -408.52437 -15.349913 20.265974 -27.723805 -38.591908 -408.52437 0 332800 -408.52479 -408.52479 -14.079838 -19.726734 -0.80622731 -21.706553 -408.52479 0 332900 -408.5248 -408.5248 0.53969155 1.7106735 0.97929845 -1.0708973 -408.5248 0 333000 -408.5248 -408.5248 -0.11162117 -0.10683011 -0.095224402 -0.13280901 -408.5248 0 333100 -408.5248 -408.5248 4.2997561e-05 0.00055213986 0.00054836943 -0.00097151661 -408.5248 0 333200 -408.5248 -408.5248 -3.506619e-08 1.043258e-07 -3.1690384e-07 1.0737947e-07 -408.5248 0 333300 -408.5248 -408.5248 2.0720687e-08 -2.9051627e-08 8.2730735e-08 8.482953e-09 -408.5248 0 333317 -408.5248 -408.5248 -4.8039597e-09 -7.1414676e-09 -6.3553457e-09 -9.1506563e-10 -408.5248 0 Loop time of 0.773143 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.52239397 -408.524797047 -408.524797047 Force two-norm initial, final = 0.695496 1.18523e-11 Force max component initial, final = 0.625359 6.11258e-12 Final line search alpha, max atom move = 1 6.11258e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65361 | 0.65361 | 0.65361 | 0.0 | 84.54 Neigh | 0.032475 | 0.032475 | 0.032475 | 0.0 | 4.20 Comm | 0.0224 | 0.0224 | 0.0224 | 0.0 | 2.90 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.08 Other | | 0.06386 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333317 -408.48226 -408.48226 161.70413 48.973324 -65.608183 501.74724 -408.48226 0 333400 -408.48337 -408.48337 -4.7697127 -3.7635015 -6.2367536 -4.3088829 -408.48337 0 333500 -408.48338 -408.48338 0.62743594 1.1627605 0.39721535 0.32233195 -408.48338 0 333600 -408.48338 -408.48338 -0.037032016 -0.1945523 0.042494848 0.040961401 -408.48338 0 333700 -408.48338 -408.48338 0.028757601 0.039222774 0.024447335 0.022602696 -408.48338 0 333800 -408.48338 -408.48338 5.8397693e-05 0.00025793335 0.00047524946 -0.00055798973 -408.48338 0 333900 -408.48338 -408.48338 3.2299358e-06 2.5439791e-06 4.182114e-06 2.9637143e-06 -408.48338 0 333938 -408.48338 -408.48338 4.2119314e-06 6.0580498e-06 2.3434707e-06 4.2342736e-06 -408.48338 0 Loop time of 0.743546 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.482258403 -408.483380448 -408.483380448 Force two-norm initial, final = 0.454387 6.65657e-09 Force max component initial, final = 0.429347 5.18466e-09 Final line search alpha, max atom move = 1 5.18466e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63775 | 0.63775 | 0.63775 | 0.0 | 85.77 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 3.03 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.82 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.08 Other | | 0.06155 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333938 -408.41059 -408.41059 275.70758 -204.15583 162.31721 868.96135 -408.41059 0 334000 -408.4138 -408.4138 5.0555179 82.181625 64.376067 -131.39114 -408.4138 0 334100 -408.41387 -408.41387 0.8306225 0.75413779 0.12962522 1.6081045 -408.41387 0 334200 -408.41387 -408.41387 0.87928331 1.3308957 1.3980243 -0.091070063 -408.41387 0 334300 -408.41387 -408.41387 -0.020876618 0.045825602 -0.32642558 0.21797013 -408.41387 0 334400 -408.41387 -408.41387 -0.0075555388 0.023116711 -0.09777628 0.051992952 -408.41387 0 334500 -408.41387 -408.41387 -0.0050306586 0.0017242393 -0.0087638952 -0.0080523198 -408.41387 0 334600 -408.41387 -408.41387 -5.8659243e-05 2.5700135e-05 -0.00012904389 -7.2633974e-05 -408.41387 0 334700 -408.41387 -408.41387 -1.1805029e-06 -1.3355483e-05 1.0727253e-05 -9.1327839e-07 -408.41387 0 334749 -408.41387 -408.41387 4.6054322e-08 7.8102469e-08 -2.6742417e-09 6.2734741e-08 -408.41387 0 Loop time of 0.94745 on 1 procs for 811 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.410586554 -408.413866433 -408.413866433 Force two-norm initial, final = 0.80867 8.71957e-11 Force max component initial, final = 0.743675 6.68737e-11 Final line search alpha, max atom move = 1 6.68737e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81243 | 0.81243 | 0.81243 | 0.0 | 85.75 Neigh | 0.02873 | 0.02873 | 0.02873 | 0.0 | 3.03 Comm | 0.027112 | 0.027112 | 0.027112 | 0.0 | 2.86 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.08 Other | | 0.07825 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 334749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334749 -408.34366 -408.34366 269.60403 -201.35165 156.99354 853.1702 -408.34366 0 334764 -408.34587 -408.34587 176.92848 41.905163 309.89634 178.98393 -408.34587 0 Loop time of 0.0468559 on 1 procs for 15 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.343663443 -408.345871367 -408.345871367 Force two-norm initial, final = 0.793365 0.310373 Force max component initial, final = 0.730332 0.265329 Final line search alpha, max atom move = 8.59663e-08 2.28093e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038735 | 0.038735 | 0.038735 | 0.0 | 82.67 Neigh | 0.002831 | 0.002831 | 0.002831 | 0.0 | 6.04 Comm | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.00384 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 334764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334764 -408.28062 -408.28062 430.53535 -146.02652 455.72748 981.9051 -408.28062 0 334800 -408.28482 -408.28482 9.8335692 -14.365116 23.344677 20.521146 -408.28482 0 334900 -408.28527 -408.28527 34.085094 63.441931 9.3360142 29.477336 -408.28527 0 335000 -408.2853 -408.2853 0.24750712 0.25355185 0.51895961 -0.029990082 -408.2853 0 335100 -408.2853 -408.2853 0.031993443 0.15589956 -0.022259465 -0.037659764 -408.2853 0 335200 -408.2853 -408.2853 -0.0077521822 0.0013250852 -0.070757462 0.04617583 -408.2853 0 335293 -408.2853 -408.2853 0.0034474897 -0.0046273174 0.008212552 0.0067572343 -408.2853 0 Loop time of 0.639321 on 1 procs for 529 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 = -408.280619453 -408.285301197 -408.285301197 Force two-norm initial, final = 0.961826 2.10818e-05 Force max component initial, final = 0.840617 7.03169e-06 Final line search alpha, max atom move = 1 7.03169e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52721 | 0.52721 | 0.52721 | 0.0 | 82.46 Neigh | 0.041359 | 0.041359 | 0.041359 | 0.0 | 6.47 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.08 Other | | 0.05101 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 335293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335293 -408.23136 -408.23136 213.52809 -153.1452 119.11905 674.61043 -408.23136 0 335300 -408.23265 -408.23265 79.97729 77.144224 85.259865 77.527781 -408.23265 0 335400 -408.23326 -408.23326 -6.6134118 -15.540945 2.1193007 -6.4185914 -408.23326 0 335500 -408.23327 -408.23327 -0.72752624 -1.7748412 0.93219664 -1.3399342 -408.23327 0 335600 -408.23327 -408.23327 -2.4476293 -2.742655 -2.8699444 -1.7302886 -408.23327 0 335700 -408.23327 -408.23327 -0.0044577337 -0.54204845 -0.24545779 0.77413304 -408.23327 0 335795 -408.23327 -408.23327 0.0084695261 0.019259842 0.035411337 -0.029262601 -408.23327 0 Loop time of 0.630591 on 1 procs for 502 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 = -408.231356466 -408.233272375 -408.233272375 Force two-norm initial, final = 0.624912 4.34534e-05 Force max component initial, final = 0.577749 3.03314e-05 Final line search alpha, max atom move = 1 3.03314e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51555 | 0.51555 | 0.51555 | 0.0 | 81.76 Neigh | 0.045953 | 0.045953 | 0.045953 | 0.0 | 7.29 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 2.98 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.08 Other | | 0.0497 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 335795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335795 -408.19071 -408.19071 170.64755 -123.38549 96.53723 538.79089 -408.19071 0 335800 -408.19148 -408.19148 -364.90119 -285.08567 -470.41654 -339.20136 -408.19148 0 335900 -408.19192 -408.19192 -1.0752027 14.269225 -23.576643 6.0818096 -408.19192 0 336000 -408.19193 -408.19193 3.6191054 2.5809894 3.5256808 4.7506461 -408.19193 0 336100 -408.19193 -408.19193 0.49767543 0.6497689 0.39846666 0.44479073 -408.19193 0 336200 -408.19193 -408.19193 0.0089228646 -0.06558829 0.10505476 -0.012697877 -408.19193 0 336238 -408.19193 -408.19193 0.028623647 0.005919108 0.038905423 0.041046409 -408.19193 0 Loop time of 0.573462 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.190706301 -408.191927376 -408.191927376 Force two-norm initial, final = 0.499311 4.91994e-05 Force max component initial, final = 0.461522 3.51576e-05 Final line search alpha, max atom move = 1 3.51576e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47256 | 0.47256 | 0.47256 | 0.0 | 82.40 Neigh | 0.036451 | 0.036451 | 0.036451 | 0.0 | 6.36 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 3.01 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.04662 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 336238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336238 -408.16168 -408.16168 122.64167 -87.388354 68.957167 386.3562 -408.16168 0 336300 -408.16229 -408.16229 -5.2609171 -5.2144308 -2.7102603 -7.8580603 -408.16229 0 336400 -408.16231 -408.16231 2.3175548 3.3543006 -0.8167056 4.4150694 -408.16231 0 336500 -408.16231 -408.16231 0.93383525 -0.1215966 2.0771521 0.84595022 -408.16231 0 336600 -408.16231 -408.16231 -3.4256237 -5.0341697 -2.4085796 -2.8341218 -408.16231 0 336700 -408.16231 -408.16231 0.30985515 0.54207203 -0.27373924 0.66123264 -408.16231 0 336800 -408.16231 -408.16231 0.11701571 0.0956062 0.1428461 0.11259483 -408.16231 0 336900 -408.16231 -408.16231 0.030525726 0.029956505 0.048926675 0.012693999 -408.16231 0 337000 -408.16231 -408.16231 -0.0061950416 -0.0045516638 -0.0074517491 -0.006581712 -408.16231 0 337100 -408.16231 -408.16231 -1.1962495e-05 -2.1028526e-05 -1.5837687e-05 9.7872621e-07 -408.16231 0 337199 -408.16231 -408.16231 3.8049388e-09 -9.9115184e-09 -1.4897364e-09 2.2816071e-08 -408.16231 0 Loop time of 1.14951 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.161682179 -408.162311365 -408.162311365 Force two-norm initial, final = 0.357703 3.37701e-11 Force max component initial, final = 0.331002 1.95463e-11 Final line search alpha, max atom move = 1 1.95463e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9975 | 0.9975 | 0.9975 | 0.0 | 86.78 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 1.94 Comm | 0.031914 | 0.031914 | 0.031914 | 0.0 | 2.78 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.08 Other | | 0.09664 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337199 -408.14541 -408.14541 67.956968 -50.475157 39.978039 214.36802 -408.14541 0 337200 -408.14542 -408.14542 -74.971932 -110.12982 -72.728529 -42.057448 -408.14542 0 337245 -408.14561 -408.14561 -14.713964 -13.850503 -22.442313 -7.8490747 -408.14561 0 Loop time of 0.078711 on 1 procs for 46 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.145409785 -408.14560987 -408.14560987 Force two-norm initial, final = 0.199642 0.0238779 Force max component initial, final = 0.183677 0.0192302 Final line search alpha, max atom move = 2.15853e-05 4.15091e-07 Iterations, force evaluations = 46 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061643 | 0.061643 | 0.061643 | 0.0 | 78.32 Neigh | 0.0085645 | 0.0085645 | 0.0085645 | 0.0 | 10.88 Comm | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 3.20 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.06 Other | | 0.005924 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 337245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337245 -408.141 -408.141 4.4962234 -25.97546 -11.67635 51.140479 -408.141 0 337300 -408.14102 -408.14102 -6.3623223 9.3152724 -8.2222809 -20.179958 -408.14102 0 337400 -408.14103 -408.14103 -0.70550138 -0.98063517 -1.5484778 0.41260887 -408.14103 0 337500 -408.14103 -408.14103 -0.23033909 -0.16813468 0.10591331 -0.62879591 -408.14103 0 337600 -408.14103 -408.14103 0.075596216 0.073934808 0.077954982 0.074898857 -408.14103 0 337700 -408.14103 -408.14103 -0.0004727506 -0.00071316385 0.00036145158 -0.0010665395 -408.14103 0 337800 -408.14103 -408.14103 -8.4499329e-07 1.9588247e-06 -2.3636968e-05 1.9143164e-05 -408.14103 0 337824 -408.14103 -408.14103 -5.6438381e-06 -4.5224284e-06 -5.0164443e-06 -7.3926414e-06 -408.14103 0 Loop time of 0.687531 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.141000067 -408.141025451 -408.141025451 Force two-norm initial, final = 0.0526877 1.2692e-08 Force max component initial, final = 0.0438221 6.33463e-09 Final line search alpha, max atom move = 1 6.33463e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60198 | 0.60198 | 0.60198 | 0.0 | 87.56 Neigh | 0.0081382 | 0.0081382 | 0.0081382 | 0.0 | 1.18 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 2.73 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.05798 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337824 -408.14915 -408.14915 -33.010055 24.868279 -18.643287 -105.25516 -408.14915 0 337900 -408.1492 -408.1492 1.7261956 1.5593538 1.5952608 2.0239722 -408.1492 0 338000 -408.1492 -408.1492 -0.040881884 -0.14720261 -0.020899204 0.04545616 -408.1492 0 338100 -408.1492 -408.1492 0.00069528448 -0.0011652466 -0.00052863037 0.0037797304 -408.1492 0 338200 -408.1492 -408.1492 4.3993528e-06 -5.4690087e-05 5.685613e-05 1.1032015e-05 -408.1492 0 338300 -408.1492 -408.1492 3.4719554e-08 9.4005284e-08 5.6340919e-09 4.5192865e-09 -408.1492 0 338382 -408.1492 -408.1492 -1.011894e-09 2.0522816e-09 -4.1142528e-09 -9.7371068e-10 -408.1492 0 Loop time of 0.632438 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 = -408.149153322 -408.149201157 -408.149201157 Force two-norm initial, final = 0.0975885 4.39508e-12 Force max component initial, final = 0.0901936 3.52543e-12 Final line search alpha, max atom move = 1 3.52543e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55448 | 0.55448 | 0.55448 | 0.0 | 87.67 Neigh | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 1.22 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.08 Other | | 0.05212 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 338382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338382 -408.17007 -408.17007 -85.942127 56.576298 -46.865468 -267.53721 -408.17007 0 338400 -408.17033 -408.17033 -54.389137 -79.715129 -11.689919 -71.762363 -408.17033 0 338500 -408.17038 -408.17038 -0.23623629 -0.39092541 -0.74865996 0.4308765 -408.17038 0 338600 -408.17038 -408.17038 1.0432107 1.8497398 1.6291267 -0.34923443 -408.17038 0 338700 -408.17038 -408.17038 -0.0084243926 -0.078364069 -0.0076964572 0.060787348 -408.17038 0 338800 -408.17038 -408.17038 0.00020671987 -0.020762567 -0.01345999 0.034842716 -408.17038 0 338804 -408.17038 -408.17038 -0.0001184753 -0.0010284733 -0.00090986235 0.0015829097 -408.17038 0 Loop time of 0.488526 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.170069896 -408.170379312 -408.170379312 Force two-norm initial, final = 0.246668 5.06948e-06 Force max component initial, final = 0.229246 1.3564e-06 Final line search alpha, max atom move = 1 1.3564e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41812 | 0.41812 | 0.41812 | 0.0 | 85.59 Neigh | 0.016748 | 0.016748 | 0.016748 | 0.0 | 3.43 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.94 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.0388 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 338804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338804 -408.20229 -408.20229 -128.94001 96.757733 -72.041351 -411.53642 -408.20229 0 338900 -408.20304 -408.20304 28.597007 18.572782 49.531426 17.686814 -408.20304 0 339000 -408.20305 -408.20305 1.0886468 1.4292575 -0.62317432 2.4598573 -408.20305 0 339100 -408.20305 -408.20305 0.27564969 -0.23769758 0.60890351 0.45574314 -408.20305 0 339200 -408.20305 -408.20305 0.021791497 0.044291094 0.024542435 -0.0034590401 -408.20305 0 339300 -408.20305 -408.20305 -0.00014630259 -0.00023432221 -0.00029842382 9.3838251e-05 -408.20305 0 339400 -408.20305 -408.20305 3.560946e-05 2.7034968e-05 0.00012720968 -4.7416268e-05 -408.20305 0 339500 -408.20305 -408.20305 -1.0911715e-06 1.0379121e-06 -5.9772561e-06 1.6658295e-06 -408.20305 0 339541 -408.20305 -408.20305 1.6755595e-08 2.9164357e-08 6.5996483e-09 1.4502781e-08 -408.20305 0 Loop time of 0.883632 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.202292024 -408.203047531 -408.203047531 Force two-norm initial, final = 0.381565 7.10045e-11 Force max component initial, final = 0.352605 2.49827e-11 Final line search alpha, max atom move = 1 2.49827e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75439 | 0.75439 | 0.75439 | 0.0 | 85.37 Neigh | 0.031234 | 0.031234 | 0.031234 | 0.0 | 3.53 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 2.83 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.07214 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339541 -408.24605 -408.24605 -173.23211 125.76365 -95.716948 -549.74305 -408.24605 0 339600 -408.24736 -408.24736 9.9485534 3.8542255 8.7503204 17.241114 -408.24736 0 339700 -408.2474 -408.2474 -0.002324137 0.54844312 0.068110246 -0.62352577 -408.2474 0 339800 -408.24741 -408.24741 0.30591369 0.030836149 0.95168816 -0.064783244 -408.24741 0 339900 -408.24741 -408.24741 -0.028022175 0.26805726 -0.21949867 -0.13262512 -408.24741 0 340000 -408.24741 -408.24741 0.0088814183 0.0047671215 0.0065961149 0.015281019 -408.24741 0 340100 -408.24741 -408.24741 -0.00018498058 0.00027507127 -0.00023337594 -0.00059663708 -408.24741 0 340200 -408.24741 -408.24741 -1.2989109e-06 5.2980994e-06 -4.801945e-05 3.8824618e-05 -408.24741 0 340225 -408.24741 -408.24741 5.3505403e-06 3.0058389e-06 -1.0009064e-05 2.3054846e-05 -408.24741 0 Loop time of 0.815542 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.24604572 -408.247405235 -408.247405235 Force two-norm initial, final = 0.508911 2.61795e-08 Force max component initial, final = 0.47096 1.97523e-08 Final line search alpha, max atom move = 1 1.97523e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69474 | 0.69474 | 0.69474 | 0.0 | 85.19 Neigh | 0.031095 | 0.031095 | 0.031095 | 0.0 | 3.81 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 2.89 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06535 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340225 -408.30038 -408.30038 -212.34312 148.37014 -119.92232 -665.47718 -408.30038 0 340300 -408.30277 -408.30277 -4.1304393 -6.824893 -7.5703514 2.0039266 -408.30277 0 340400 -408.3028 -408.3028 0.9895686 3.3999731 0.6244292 -1.0556965 -408.3028 0 340500 -408.3028 -408.3028 0.002748933 -0.017601948 -0.022177982 0.048026729 -408.3028 0 340600 -408.3028 -408.3028 -0.0025199304 -0.0027855083 -0.0026265191 -0.0021477639 -408.3028 0 340646 -408.3028 -408.3028 7.9607626e-07 1.6757604e-06 1.1831941e-06 -4.7072566e-07 -408.3028 0 Loop time of 0.511629 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.300383373 -408.302801618 -408.302801618 Force two-norm initial, final = 0.616132 6.32066e-09 Force max component initial, final = 0.57001 1.43484e-09 Final line search alpha, max atom move = 1 1.43484e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42236 | 0.42236 | 0.42236 | 0.0 | 82.55 Neigh | 0.033922 | 0.033922 | 0.033922 | 0.0 | 6.63 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 2.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.03987 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 340646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340646 -408.36365 -408.36365 -241.42876 171.01139 -140.1369 -755.16076 -408.36365 0 340700 -408.36622 -408.36622 28.250357 43.926336 14.083805 26.740929 -408.36622 0 340800 -408.3663 -408.3663 -3.0151583 -5.2943436 -1.6708415 -2.0802898 -408.3663 0 340900 -408.3663 -408.3663 0.057644477 0.15828993 0.86933052 -0.85468701 -408.3663 0 341000 -408.3663 -408.3663 -0.49742188 -0.44637184 -0.48004978 -0.56584401 -408.3663 0 341100 -408.3663 -408.3663 0.0039945031 -0.022426486 -0.00063693551 0.03504693 -408.3663 0 341200 -408.3663 -408.3663 -0.0010337525 -0.0054229799 0.013107921 -0.010786198 -408.3663 0 341300 -408.3663 -408.3663 -4.2522901e-07 -0.00066745079 -0.00023575209 0.00090192719 -408.3663 0 341400 -408.3663 -408.3663 4.605683e-09 9.948848e-07 9.9855432e-07 -1.9796221e-06 -408.3663 0 341469 -408.3663 -408.3663 -3.0962291e-09 -3.5493213e-09 -2.813038e-09 -2.9263281e-09 -408.3663 0 Loop time of 1.00744 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.363654698 -408.366297463 -408.366297463 Force two-norm initial, final = 0.700316 6.3186e-12 Force max component initial, final = 0.646692 3.03822e-12 Final line search alpha, max atom move = 1 3.03822e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86805 | 0.86805 | 0.86805 | 0.0 | 86.16 Neigh | 0.025675 | 0.025675 | 0.025675 | 0.0 | 2.55 Comm | 0.028637 | 0.028637 | 0.028637 | 0.0 | 2.84 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.08407 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 341469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341469 -408.43173 -408.43173 -255.47754 181.66448 -147.66156 -800.43553 -408.43173 0 341500 -408.43455 -408.43455 109.67212 90.229305 128.8025 109.98455 -408.43455 0 341600 -408.43476 -408.43476 -0.64785538 -0.24267006 1.0613819 -2.762278 -408.43476 0 341700 -408.43476 -408.43476 1.1695362 1.115535 0.9440271 1.4490466 -408.43476 0 341800 -408.43476 -408.43476 0.19412957 0.1432537 -0.016931965 0.45606696 -408.43476 0 341845 -408.43476 -408.43476 -6.6734531e-05 -0.00075346152 0.00051434572 3.8912201e-05 -408.43476 0 Loop time of 0.470731 on 1 procs for 376 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.431730759 -408.434762468 -408.434762468 Force two-norm initial, final = 0.742753 2.8378e-06 Force max component initial, final = 0.685305 6.76534e-07 Final line search alpha, max atom move = 1 6.76534e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39235 | 0.39235 | 0.39235 | 0.0 | 83.35 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 5.58 Comm | 0.013672 | 0.013672 | 0.013672 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.08 Other | | 0.03794 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 341845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341845 -408.50082 -408.50082 -253.65747 185.67132 -149.05892 -797.5848 -408.50082 0 341900 -408.50374 -408.50374 44.284901 72.483195 19.944002 40.427505 -408.50374 0 341905 -408.50414 -408.50414 5.4989202 0.29478746 -22.256923 38.458896 -408.50414 0 Loop time of 0.111826 on 1 procs for 60 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.500824392 -408.504137616 -408.504137616 Force two-norm initial, final = 0.741626 0.0449398 Force max component initial, final = 0.682702 0.0329253 Final line search alpha, max atom move = 4.63437e-06 1.52588e-07 Iterations, force evaluations = 60 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078923 | 0.078923 | 0.078923 | 0.0 | 70.58 Neigh | 0.021443 | 0.021443 | 0.021443 | 0.0 | 19.18 Comm | 0.0038602 | 0.0038602 | 0.0038602 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.07 Other | | 0.007504 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341905 -408.56563 -408.56563 -227.9039 172.41557 -161.53108 -694.59618 -408.56563 0 342000 -408.56869 -408.56869 9.489937 31.976612 26.726549 -30.23335 -408.56869 0 342100 -408.56879 -408.56879 -1.2420031 5.6427516 -5.7026119 -3.6661491 -408.56879 0 342200 -408.56879 -408.56879 -3.7669854 -6.9595661 -4.2475548 -0.093835401 -408.56879 0 342300 -408.56879 -408.56879 -1.6926705 -2.9006917 -2.0691015 -0.10821822 -408.56879 0 342400 -408.56879 -408.56879 -0.52272863 -0.35300607 0.14573159 -1.3609114 -408.56879 0 342500 -408.56879 -408.56879 -0.22830536 -0.39555326 0.03909921 -0.32846204 -408.56879 0 342600 -408.56879 -408.56879 -0.34336203 -0.40963495 0.099477537 -0.71992867 -408.56879 0 342700 -408.56879 -408.56879 0.025881363 -0.16008953 0.17195546 0.065778162 -408.56879 0 342800 -408.56879 -408.56879 0.00034628593 -0.00029723987 0.00079805242 0.00053804522 -408.56879 0 342900 -408.56879 -408.56879 0.00087950616 0.00091277762 0.0003595555 0.0013661853 -408.56879 0 343000 -408.56879 -408.56879 8.4943432e-07 7.7149294e-06 4.1425607e-06 -9.3091871e-06 -408.56879 0 343100 -408.56879 -408.56879 9.1955717e-09 3.6899905e-08 -1.0536234e-08 1.2230438e-09 -408.56879 0 343138 -408.56879 -408.56879 1.0236347e-08 -6.8069234e-09 1.6101122e-08 2.1414841e-08 -408.56879 0 Loop time of 1.53328 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 = -408.565634666 -408.568791121 -408.568791121 Force two-norm initial, final = 0.656775 2.39669e-11 Force max component initial, final = 0.594409 1.83284e-11 Final line search alpha, max atom move = 1 1.83284e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 84.34 Neigh | 0.071147 | 0.071147 | 0.071147 | 0.0 | 4.64 Comm | 0.043695 | 0.043695 | 0.043695 | 0.0 | 2.85 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.08 Other | | 0.1237 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 129 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 : 343138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343138 -408.61991 -408.61991 -190.58645 145.13066 -117.41507 -599.47494 -408.61991 0 343200 -408.62159 -408.62159 -2.7383172 -26.76244 -2.4131803 20.960669 -408.62159 0 343300 -408.62168 -408.62168 4.0029111 3.7440645 3.2171222 5.0475467 -408.62168 0 343400 -408.62168 -408.62168 0.27483353 -2.4385694 1.9435015 1.3195685 -408.62168 0 343500 -408.62168 -408.62168 1.2574728 1.2651135 1.0102282 1.4970768 -408.62168 0 343600 -408.62168 -408.62168 -0.053259436 -0.066550115 -0.02943177 -0.063796422 -408.62168 0 343700 -408.62168 -408.62168 -0.00030616096 0.00033423587 -0.000144261 -0.0011084577 -408.62168 0 343800 -408.62168 -408.62168 -1.4773658e-05 0.00046931699 -0.00010410699 -0.00040953098 -408.62168 0 343900 -408.62168 -408.62168 1.9609723e-09 -1.9638402e-08 -1.0871594e-08 3.6392913e-08 -408.62168 0 343932 -408.62168 -408.62168 5.6081328e-10 -4.5099835e-10 -9.5922559e-10 3.0926638e-09 -408.62168 0 Loop time of 0.960505 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 = -408.619909497 -408.621678509 -408.621678509 Force two-norm initial, final = 0.55989 3.61183e-12 Force max component initial, final = 0.512903 2.64641e-12 Final line search alpha, max atom move = 1 2.64641e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80658 | 0.80658 | 0.80658 | 0.0 | 83.97 Neigh | 0.047759 | 0.047759 | 0.047759 | 0.0 | 4.97 Comm | 0.028343 | 0.028343 | 0.028343 | 0.0 | 2.95 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.08 Other | | 0.07687 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 343932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343932 -408.65579 -408.65579 -125.66569 100.52121 -81.915147 -395.60312 -408.65579 0 344000 -408.65653 -408.65653 -2.4463212 -11.840837 -2.0585863 6.5604597 -408.65653 0 344100 -408.65656 -408.65656 1.2904461 1.9085308 0.31988524 1.6429221 -408.65656 0 344200 -408.65656 -408.65656 0.73447796 1.1611102 0.099550553 0.94277314 -408.65656 0 344300 -408.65656 -408.65656 0.015186218 0.020048851 -0.018958432 0.044468237 -408.65656 0 344400 -408.65656 -408.65656 0.0004520005 0.0019266373 0.00094837009 -0.0015190059 -408.65656 0 344500 -408.65656 -408.65656 9.6787821e-05 -0.00025760064 9.0535951e-05 0.00045742816 -408.65656 0 344515 -408.65656 -408.65656 -0.00014762205 -0.00023064765 -3.9433176e-05 -0.00017278531 -408.65656 0 Loop time of 0.729142 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.655786656 -408.656559918 -408.656559918 Force two-norm initial, final = 0.371301 2.49279e-07 Force max component initial, final = 0.338418 1.97255e-07 Final line search alpha, max atom move = 1 1.97255e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60391 | 0.60391 | 0.60391 | 0.0 | 82.82 Neigh | 0.045678 | 0.045678 | 0.045678 | 0.0 | 6.26 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 2.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05738 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 344515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344515 -408.66856 -408.66856 -44.389043 41.869953 -36.482962 -138.55412 -408.66856 0 344600 -408.66865 -408.66865 0.45036104 1.3644788 -0.99519609 0.98180042 -408.66865 0 344700 -408.66865 -408.66865 -0.14392101 -0.10007946 -0.28257802 -0.049105546 -408.66865 0 344800 -408.66865 -408.66865 -0.02867824 -0.026880655 -0.025079921 -0.034074144 -408.66865 0 344900 -408.66865 -408.66865 -0.00024266747 -0.0051711189 0.010470322 -0.0060272056 -408.66865 0 345000 -408.66865 -408.66865 -3.5089616e-07 -6.5877311e-07 -4.0485316e-07 1.0937786e-08 -408.66865 0 345100 -408.66865 -408.66865 -4.7408085e-08 -5.2547443e-08 -3.0951568e-09 -8.6581656e-08 -408.66865 0 345144 -408.66865 -408.66865 -5.2904435e-09 -3.7758735e-09 -6.1648924e-09 -5.9305644e-09 -408.66865 0 Loop time of 0.732674 on 1 procs for 629 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 = -408.668559032 -408.668652492 -408.668652492 Force two-norm initial, final = 0.132823 9.39663e-12 Force max component initial, final = 0.118514 5.27317e-12 Final line search alpha, max atom move = 1 5.27317e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6422 | 0.6422 | 0.6422 | 0.0 | 87.65 Neigh | 0.0087049 | 0.0087049 | 0.0087049 | 0.0 | 1.19 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.09 Other | | 0.06115 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345144 -408.65502 -408.65502 50.91899 -21.288926 18.793172 155.25273 -408.65502 0 345200 -408.65513 -408.65513 -0.55124061 -0.77213896 1.0988357 -1.9804186 -408.65513 0 345300 -408.65513 -408.65513 1.1052587 1.2878894 1.0471539 0.98073285 -408.65513 0 345400 -408.65513 -408.65513 1.2517681 1.559167 1.3135293 0.88260792 -408.65513 0 345500 -408.65513 -408.65513 0.10978311 -1.0312085 1.5537303 -0.19317249 -408.65513 0 345600 -408.65513 -408.65513 -0.061605206 -0.065012423 -0.092208697 -0.027594499 -408.65513 0 345615 -408.65513 -408.65513 0.0023865054 -0.0071605211 0.0022581137 0.012061924 -408.65513 0 Loop time of 0.562461 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.655024657 -408.655134935 -408.655134935 Force two-norm initial, final = 0.140834 1.50089e-05 Force max component initial, final = 0.132792 1.03166e-05 Final line search alpha, max atom move = 1 1.03166e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49121 | 0.49121 | 0.49121 | 0.0 | 87.33 Neigh | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 1.47 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 2.73 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04699 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345615 -408.61823 -408.61823 134.43514 -87.419518 65.635779 425.08917 -408.61823 0 345700 -408.61907 -408.61907 26.708512 13.336043 33.811784 32.977709 -408.61907 0 345800 -408.61908 -408.61908 0.055236037 -0.29483381 0.72530954 -0.26476762 -408.61908 0 345900 -408.61908 -408.61908 -0.00085165284 -0.0067206201 0.0019562439 0.0022094177 -408.61908 0 346000 -408.61908 -408.61908 -1.1041109e-05 -0.0005825184 -0.00066204786 0.0012114429 -408.61908 0 346100 -408.61908 -408.61908 -2.0346473e-08 -1.4659114e-07 2.288955e-07 -1.4334379e-07 -408.61908 0 346115 -408.61908 -408.61908 -1.8524272e-08 -5.8955851e-08 1.5551164e-08 -1.216813e-08 -408.61908 0 Loop time of 0.597744 on 1 procs for 500 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 = -408.618232678 -408.619076519 -408.619076519 Force two-norm initial, final = 0.392087 5.42633e-11 Force max component initial, final = 0.363606 5.04415e-11 Final line search alpha, max atom move = 1 5.04415e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5089 | 0.5089 | 0.5089 | 0.0 | 85.14 Neigh | 0.023215 | 0.023215 | 0.023215 | 0.0 | 3.88 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 2.82 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.08 Other | | 0.04815 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346115 -408.56225 -408.56225 210.16602 -139.35506 107.20426 662.64886 -408.56225 0 346200 -408.56419 -408.56419 -11.446411 -32.614926 -10.271819 8.5475128 -408.56419 0 346300 -408.56421 -408.56421 1.3862053 2.699585 -0.29323359 1.7522644 -408.56421 0 346400 -408.56421 -408.56421 1.3173146 2.3616394 0.24357985 1.3467247 -408.56421 0 346500 -408.56421 -408.56421 0.20108447 0.11290152 -0.046327391 0.53667929 -408.56421 0 346600 -408.56421 -408.56421 0.0099019367 -0.13293169 0.14843384 0.014203661 -408.56421 0 346635 -408.56421 -408.56421 0.006198535 -0.040774696 0.05230499 0.0070653109 -408.56421 0 Loop time of 0.639126 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.562248345 -408.564212158 -408.564212158 Force two-norm initial, final = 0.611533 5.82364e-05 Force max component initial, final = 0.566866 4.47489e-05 Final line search alpha, max atom move = 1 4.47489e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53763 | 0.53763 | 0.53763 | 0.0 | 84.12 Neigh | 0.031073 | 0.031073 | 0.031073 | 0.0 | 4.86 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.05152 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 346635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346635 -408.49494 -408.49494 258.29737 -173.09609 135.59773 812.39048 -408.49494 0 346700 -408.49781 -408.49781 -17.374388 -0.61137391 -18.08989 -33.421901 -408.49781 0 346800 -408.49786 -408.49786 0.073584424 0.85135318 -0.27942084 -0.35117908 -408.49786 0 346900 -408.49786 -408.49786 -0.051353619 -0.43038381 -0.62023397 0.89655693 -408.49786 0 347000 -408.49786 -408.49786 0.36819821 0.20418559 0.54940014 0.35100891 -408.49786 0 347100 -408.49786 -408.49786 0.092025458 0.42994405 -0.065274136 -0.088593541 -408.49786 0 347200 -408.49786 -408.49786 0.030757054 0.1328634 -0.10830067 0.067708428 -408.49786 0 347230 -408.49786 -408.49786 0.01272864 0.023925638 0.0066523372 0.007607944 -408.49786 0 Loop time of 0.743346 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.494935738 -408.497861129 -408.497861129 Force two-norm initial, final = 0.750955 2.33802e-05 Force max component initial, final = 0.695081 2.04801e-05 Final line search alpha, max atom move = 1 2.04801e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63189 | 0.63189 | 0.63189 | 0.0 | 85.01 Neigh | 0.027779 | 0.027779 | 0.027779 | 0.0 | 3.74 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 2.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.08 Other | | 0.0617 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347230 -408.4234 -408.4234 280.53801 -196.11664 149.62327 888.10738 -408.4234 0 347300 -408.42679 -408.42679 -7.5880365 -9.3070839 -5.5371774 -7.9198481 -408.42679 0 347400 -408.42683 -408.42683 -0.62364853 0.21645049 -3.1455571 1.058161 -408.42683 0 347500 -408.42683 -408.42683 -0.099299092 0.02227288 -0.3521131 0.031942945 -408.42683 0 347600 -408.42683 -408.42683 -0.608117 -0.46164776 -1.7866632 0.42395996 -408.42683 0 347700 -408.42683 -408.42683 -0.001680545 0.00064423747 -0.002685513 -0.0030003596 -408.42683 0 347776 -408.42683 -408.42683 -7.7514927e-05 -6.9715497e-05 -4.0186948e-06 -0.00015881059 -408.42683 0 Loop time of 0.669768 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 = -408.423395949 -408.426828709 -408.426828709 Force two-norm initial, final = 0.82205 3.00877e-07 Force max component initial, final = 0.760025 1.35885e-07 Final line search alpha, max atom move = 1 1.35885e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56493 | 0.56493 | 0.56493 | 0.0 | 84.35 Neigh | 0.030566 | 0.030566 | 0.030566 | 0.0 | 4.56 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 2.84 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.08 Other | | 0.05463 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 347776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347776 -408.35281 -408.35281 283.70578 -195.13669 151.08722 895.16681 -408.35281 0 347800 -408.3559 -408.3559 108.61501 119.38568 90.815538 115.64382 -408.3559 0 347900 -408.35622 -408.35622 -0.72916939 -1.6066828 -10.868182 10.287357 -408.35622 0 347924 -408.35623 -408.35623 7.4017905 4.8528973 11.227517 6.1249572 -408.35623 0 Loop time of 0.237908 on 1 procs for 148 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.352808938 -408.356231191 -408.356231191 Force two-norm initial, final = 0.827713 0.0147315 Force max component initial, final = 0.766248 0.00961216 Final line search alpha, max atom move = 3.05176e-05 2.9334e-07 Iterations, force evaluations = 148 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16662 | 0.16662 | 0.16662 | 0.0 | 70.04 Neigh | 0.046609 | 0.046609 | 0.046609 | 0.0 | 19.59 Comm | 0.0084138 | 0.0084138 | 0.0084138 | 0.0 | 3.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.06 Other | | 0.01607 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 347924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347924 -408.28729 -408.28729 276.80826 -181.20081 153.68951 857.93607 -408.28729 0 348000 -408.29026 -408.29026 0.20404399 -1.8481283 2.47615 -0.015889713 -408.29026 0 348100 -408.2903 -408.2903 -0.66441574 0.41158226 -1.4111716 -0.99365786 -408.2903 0 348200 -408.2903 -408.2903 0.035543255 0.142413 0.46352049 -0.49930372 -408.2903 0 348300 -408.2903 -408.2903 -0.018031782 -0.049192911 -0.015982786 0.011080349 -408.2903 0 348400 -408.2903 -408.2903 0.0030806639 0.0027960866 0.0019525461 0.0044933591 -408.2903 0 348500 -408.2903 -408.2903 0.00029274725 0.00041324649 0.00016623747 0.00029875779 -408.2903 0 348600 -408.2903 -408.2903 1.2399996e-06 1.1180584e-06 1.17659e-06 1.4253505e-06 -408.2903 0 348695 -408.2903 -408.2903 3.8235165e-08 9.3001791e-08 1.227485e-08 9.4288526e-09 -408.2903 0 Loop time of 0.932942 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.287289472 -408.290304764 -408.290304764 Force two-norm initial, final = 0.791238 8.62342e-11 Force max component initial, final = 0.734558 7.96627e-11 Final line search alpha, max atom move = 1 7.96627e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79694 | 0.79694 | 0.79694 | 0.0 | 85.42 Neigh | 0.030665 | 0.030665 | 0.030665 | 0.0 | 3.29 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 2.88 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.08 Other | | 0.07752 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 348695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348695 -408.23073 -408.23073 235.21416 -163.63099 124.89344 744.38001 -408.23073 0 348700 -408.23223 -408.23223 -479.38524 -370.46717 -607.04375 -460.64481 -408.23223 0 348800 -408.23305 -408.23305 -3.7475739 5.8230679 -11.332187 -5.7336022 -408.23305 0 348900 -408.23306 -408.23306 -0.8065896 -0.70963455 -0.77839356 -0.93174069 -408.23306 0 349000 -408.23306 -408.23306 -0.017312223 0.034100198 0.0063794647 -0.092416333 -408.23306 0 349100 -408.23306 -408.23306 8.6860411e-05 0.00025128654 -4.6261334e-05 5.5556031e-05 -408.23306 0 349176 -408.23306 -408.23306 4.6423095e-09 -1.5586363e-08 1.5268555e-08 1.4244736e-08 -408.23306 0 Loop time of 0.586945 on 1 procs for 481 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 = -408.230733007 -408.233058095 -408.233058095 Force two-norm initial, final = 0.687731 1.63123e-10 Force max component initial, final = 0.637489 3.70014e-11 Final line search alpha, max atom move = 1 3.70014e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48887 | 0.48887 | 0.48887 | 0.0 | 83.29 Neigh | 0.033657 | 0.033657 | 0.033657 | 0.0 | 5.73 Comm | 0.017258 | 0.017258 | 0.017258 | 0.0 | 2.94 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.04659 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 349176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349176 -408.18442 -408.18442 194.68886 -132.28056 100.44582 615.90132 -408.18442 0 349180 -408.18462 -408.18462 274.14657 219.18744 108.29177 494.96051 -408.18462 0 Loop time of 0.0292552 on 1 procs for 4 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.18441988 -408.18461562 -408.18461562 Force two-norm initial, final = 0.567883 0.493659 Force max component initial, final = 0.527575 0.42391 Final line search alpha, max atom move = 3.91715e-08 1.66052e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024128 | 0.024128 | 0.024128 | 0.0 | 82.47 Neigh | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 6.52 Comm | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002289 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349180 -408.1458 -408.1458 429.29496 110.13013 190.42592 987.32883 -408.1458 0 349200 -408.15 -408.15 43.621512 89.118874 17.144301 24.601361 -408.15 0 349300 -408.1504 -408.1504 -5.5511472 3.8786649 -23.257428 2.7253217 -408.1504 0 349400 -408.15041 -408.15041 -3.8582 -2.7566398 -4.5331649 -4.2847952 -408.15041 0 349500 -408.15041 -408.15041 0.023966195 -0.0013016969 -0.32183325 0.39503353 -408.15041 0 349600 -408.15041 -408.15041 -0.0092765511 -0.052660384 -0.022851307 0.047682037 -408.15041 0 349700 -408.15041 -408.15041 -0.00014745163 0.00031115523 -0.0021391419 0.0013856317 -408.15041 0 349800 -408.15041 -408.15041 -5.5721528e-06 -3.3871949e-06 -7.9214886e-06 -5.4077748e-06 -408.15041 0 349900 -408.15041 -408.15041 -7.6202546e-07 -6.480735e-07 -8.6088772e-07 -7.7711516e-07 -408.15041 0 349966 -408.15041 -408.15041 -2.8829073e-10 -2.1833851e-09 4.7619922e-09 -3.4434794e-09 -408.15041 0 Loop time of 0.957891 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.145797931 -408.150408977 -408.150408977 Force two-norm initial, final = 0.906186 1.59087e-11 Force max component initial, final = 0.84569 4.08038e-12 Final line search alpha, max atom move = 1 4.08038e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80522 | 0.80522 | 0.80522 | 0.0 | 84.06 Neigh | 0.045701 | 0.045701 | 0.045701 | 0.0 | 4.77 Comm | 0.028515 | 0.028515 | 0.028515 | 0.0 | 2.98 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07755 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 349966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349966 -408.1266 -408.1266 97.441368 -65.916123 51.174517 307.06571 -408.1266 0 350000 -408.12698 -408.12698 -4.9230087 7.1193103 -14.872581 -7.015755 -408.12698 0 350100 -408.127 -408.127 1.2088485 -0.9992161 4.5979071 0.027854635 -408.127 0 350200 -408.127 -408.127 0.58478496 -0.13377109 -0.15042243 2.0385484 -408.127 0 350300 -408.127 -408.127 0.019631671 -0.13020588 0.17811762 0.010983276 -408.127 0 350400 -408.127 -408.127 5.8550007e-05 -0.00087207679 -0.00058751997 0.0016352468 -408.127 0 350500 -408.127 -408.127 1.4990993e-08 6.4376737e-07 -1.8552008e-07 -4.1327431e-07 -408.127 0 350600 -408.127 -408.127 -4.2536914e-09 -1.1520863e-08 7.3165439e-09 -8.5567554e-09 -408.127 0 350605 -408.127 -408.127 -9.0983974e-09 -1.145778e-08 -1.2962436e-09 -1.4541169e-08 -408.127 0 Loop time of 0.773653 on 1 procs for 639 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 = -408.126601602 -408.126998257 -408.126998257 Force two-norm initial, final = 0.283097 1.71883e-11 Force max component initial, final = 0.263116 1.24595e-11 Final line search alpha, max atom move = 1 1.24595e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6665 | 0.6665 | 0.6665 | 0.0 | 86.15 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 2.49 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.0654 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 350605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350605 -408.11647 -408.11647 42.718007 -28.441834 25.203722 131.39213 -408.11647 0 350700 -408.11655 -408.11655 -1.2691378 -2.5553495 -2.0313945 0.77933073 -408.11655 0 350800 -408.11655 -408.11655 0.087186808 0.057952154 0.28889258 -0.085284307 -408.11655 0 350900 -408.11655 -408.11655 0.026969275 0.10351718 -0.12129462 0.098685263 -408.11655 0 351000 -408.11655 -408.11655 -0.00371673 -0.00519037 -0.0028394216 -0.0031203983 -408.11655 0 351090 -408.11655 -408.11655 -7.3107595e-06 9.2997647e-05 -4.7699835e-05 -6.7230091e-05 -408.11655 0 Loop time of 0.576918 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.116473741 -408.116554272 -408.116554272 Force two-norm initial, final = 0.122234 1.06795e-07 Force max component initial, final = 0.112597 7.96999e-08 Final line search alpha, max atom move = 1 7.96999e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50396 | 0.50396 | 0.50396 | 0.0 | 87.35 Neigh | 0.0078852 | 0.0078852 | 0.0078852 | 0.0 | 1.37 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 2.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.04874 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351090 -408.1187 -408.1187 -8.9579514 5.1442436 -5.8176757 -26.200422 -408.1187 0 351100 -408.1187 -408.1187 -0.30145627 -8.143592 1.7262916 5.5129315 -408.1187 0 351200 -408.11871 -408.11871 -0.052304628 -0.028048596 -0.072505533 -0.056359754 -408.11871 0 351283 -408.11871 -408.11871 0.02295865 0.026553647 0.013915821 0.028406483 -408.11871 0 Loop time of 0.229692 on 1 procs for 193 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 = -408.118702848 -408.118705774 -408.118705774 Force two-norm initial, final = 0.024291 3.69442e-05 Force max component initial, final = 0.0224535 2.43441e-05 Final line search alpha, max atom move = 1 2.43441e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.202 | 0.202 | 0.202 | 0.0 | 87.94 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.52 Comm | 0.006232 | 0.006232 | 0.006232 | 0.0 | 2.71 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.09 Other | | 0.02002 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351283 -408.13323 -408.13323 -59.481083 42.047833 -31.391438 -189.09964 -408.13323 0 351300 -408.13336 -408.13336 -11.40706 4.0427648 -29.521375 -8.7425717 -408.13336 0 351400 -408.13339 -408.13339 -4.1912994 -2.3056673 -4.5929318 -5.6752993 -408.13339 0 351500 -408.13339 -408.13339 -0.66347223 -0.80150923 -1.0674081 -0.12149937 -408.13339 0 351600 -408.13339 -408.13339 -0.071340475 -0.43716294 -0.082608776 0.30575029 -408.13339 0 351691 -408.13339 -408.13339 -0.0086940929 0.0020577401 -0.01130131 -0.016838709 -408.13339 0 Loop time of 0.51234 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.133233782 -408.133388712 -408.133388712 Force two-norm initial, final = 0.174548 4.64838e-05 Force max component initial, final = 0.162055 1.44308e-05 Final line search alpha, max atom move = 1 1.44308e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43125 | 0.43125 | 0.43125 | 0.0 | 84.17 Neigh | 0.023459 | 0.023459 | 0.023459 | 0.0 | 4.58 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 2.92 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.08 Other | | 0.04217 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 351691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351691 -408.1601 -408.1601 -109.43268 73.686524 -55.870804 -346.11375 -408.1601 0 351700 -408.16047 -408.16047 43.170364 54.367902 94.027087 -18.883899 -408.16047 0 351800 -408.16063 -408.16063 -1.2545103 -1.8570019 -0.31013631 -1.5963927 -408.16063 0 351900 -408.16063 -408.16063 -0.015054559 -0.25755587 0.079216744 0.13317545 -408.16063 0 352000 -408.16063 -408.16063 0.12348851 0.073807786 -0.1223921 0.41904984 -408.16063 0 352100 -408.16063 -408.16063 0.016062457 0.020458999 0.0067994973 0.020928875 -408.16063 0 352200 -408.16063 -408.16063 0.00077177233 0.00057404154 0.0012185442 0.00052273119 -408.16063 0 352300 -408.16063 -408.16063 3.1384226e-06 5.0063917e-06 1.9952206e-06 2.4136556e-06 -408.16063 0 352400 -408.16063 -408.16063 -3.5733199e-09 2.7945982e-08 -7.2305705e-08 3.3639763e-08 -408.16063 0 352437 -408.16063 -408.16063 -2.028525e-08 -2.4663078e-08 -1.8046752e-09 -3.4387996e-08 -408.16063 0 Loop time of 0.851203 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.160103118 -408.160627576 -408.160627576 Force two-norm initial, final = 0.318705 3.81275e-11 Force max component initial, final = 0.296596 2.94693e-11 Final line search alpha, max atom move = 1 2.94693e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7357 | 0.7357 | 0.7357 | 0.0 | 86.43 Neigh | 0.02097 | 0.02097 | 0.02097 | 0.0 | 2.46 Comm | 0.024017 | 0.024017 | 0.024017 | 0.0 | 2.82 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.08 Other | | 0.06966 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 352437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352437 -408.19864 -408.19864 -154.46805 107.0008 -79.255271 -491.14967 -408.19864 0 352500 -408.19968 -408.19968 -12.546298 0.78051253 -14.43339 -23.986018 -408.19968 0 352600 -408.19971 -408.19971 0.14765153 -1.7841794 4.9773753 -2.7502413 -408.19971 0 352700 -408.19971 -408.19971 0.081336371 0.027145518 0.35688151 -0.14001792 -408.19971 0 352800 -408.19971 -408.19971 0.00016863253 0.001121181 -0.00051353625 -0.00010174719 -408.19971 0 352845 -408.19971 -408.19971 -0.0008327028 -0.00094039527 -0.00094468803 -0.00061302511 -408.19971 0 Loop time of 0.485942 on 1 procs for 408 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 = -408.198637741 -408.199710405 -408.199710405 Force two-norm initial, final = 0.452755 1.32438e-06 Force max component initial, final = 0.420835 8.09345e-07 Final line search alpha, max atom move = 1 8.09345e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40645 | 0.40645 | 0.40645 | 0.0 | 83.64 Neigh | 0.025786 | 0.025786 | 0.025786 | 0.0 | 5.31 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 2.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.08 Other | | 0.03897 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 352845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352845 -408.24856 -408.24856 -197.77484 131.05503 -103.71239 -620.66716 -408.24856 0 352900 -408.25022 -408.25022 2.0223697 2.6538061 4.0499284 -0.63662554 -408.25022 0 353000 -408.2503 -408.2503 8.2610942 7.9256473 11.669128 5.1885076 -408.2503 0 353100 -408.2503 -408.2503 0.91094719 1.288557 0.70514765 0.73913696 -408.2503 0 353200 -408.2503 -408.2503 -0.40920876 -0.4023431 -0.41699645 -0.40828673 -408.2503 0 353300 -408.2503 -408.2503 -0.00075560764 0.0070025703 -0.013942534 0.0046731403 -408.2503 0 353360 -408.2503 -408.2503 -0.00011665148 -0.00010890912 -0.00019557835 -4.5466968e-05 -408.2503 0 Loop time of 0.640552 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.24856006 -408.250301215 -408.250301215 Force two-norm initial, final = 0.572072 4.69112e-07 Force max component initial, final = 0.531727 1.67528e-07 Final line search alpha, max atom move = 1 1.67528e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53018 | 0.53018 | 0.53018 | 0.0 | 82.77 Neigh | 0.03906 | 0.03906 | 0.03906 | 0.0 | 6.10 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.08 Other | | 0.05166 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353360 -408.30833 -408.30833 -232.76328 152.96244 -122.20833 -729.04394 -408.30833 0 353400 -408.31059 -408.31059 10.314816 40.640218 30.009501 -39.70527 -408.31059 0 353500 -408.31076 -408.31076 -1.3726405 1.437578 3.251508 -8.8070075 -408.31076 0 353600 -408.31077 -408.31077 0.065314991 1.0101143 -0.27233053 -0.54183878 -408.31077 0 353681 -408.31077 -408.31077 -0.0058258252 0.01571063 -0.067915467 0.034727362 -408.31077 0 Loop time of 0.410821 on 1 procs for 321 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.308331809 -408.310765082 -408.310765082 Force two-norm initial, final = 0.671929 6.68617e-05 Force max component initial, final = 0.624451 5.81622e-05 Final line search alpha, max atom move = 1 5.81622e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31875 | 0.31875 | 0.31875 | 0.0 | 77.59 Neigh | 0.047374 | 0.047374 | 0.047374 | 0.0 | 11.53 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 3.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.08 Other | | 0.03111 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 353681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353681 -408.37555 -408.37555 -256.38554 171.44042 -137.77271 -802.82433 -408.37555 0 353700 -408.37809 -408.37809 77.201267 41.762912 8.1604189 181.68047 -408.37809 0 353800 -408.37855 -408.37855 11.896915 10.666735 11.136337 13.887673 -408.37855 0 353900 -408.37855 -408.37855 -0.23747978 -0.6803548 0.98615444 -1.018239 -408.37855 0 354000 -408.37855 -408.37855 -0.13595349 -0.23286161 -0.093856775 -0.081142093 -408.37855 0 354100 -408.37855 -408.37855 -0.034968948 -0.092807236 0.016420985 -0.028520592 -408.37855 0 354157 -408.37855 -408.37855 5.4117394e-05 -0.00046648016 0.00044489402 0.00018393832 -408.37855 0 Loop time of 0.600517 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.375547454 -408.378550938 -408.378550938 Force two-norm initial, final = 0.741188 5.08448e-06 Force max component initial, final = 0.68749 1.07738e-06 Final line search alpha, max atom move = 1 1.07738e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49326 | 0.49326 | 0.49326 | 0.0 | 82.14 Neigh | 0.040872 | 0.040872 | 0.040872 | 0.0 | 6.81 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 2.95 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.07 Other | | 0.0481 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354157 -408.44667 -408.44667 -265.20959 175.6554 -140.19592 -831.08827 -408.44667 0 354200 -408.44977 -408.44977 67.286902 -18.067683 109.73453 110.19386 -408.44977 0 354300 -408.44996 -408.44996 -0.25666716 -1.0150622 -0.72988112 0.97494186 -408.44996 0 354400 -408.44996 -408.44996 -0.83766186 -0.92563784 -0.2152443 -1.3721034 -408.44996 0 354500 -408.44996 -408.44996 -0.0019073963 -0.0078390065 0.0047157616 -0.0025989439 -408.44996 0 354600 -408.44996 -408.44996 -0.000159425 -0.00016706252 -0.000228016 -8.3196493e-05 -408.44996 0 354700 -408.44996 -408.44996 -1.7576359e-07 -1.0099669e-05 1.0359317e-05 -7.8693844e-07 -408.44996 0 354800 -408.44996 -408.44996 -7.8642278e-08 -5.0921962e-08 -3.5060341e-08 -1.4994453e-07 -408.44996 0 354833 -408.44996 -408.44996 -5.4513334e-09 -5.3961084e-09 -7.8073025e-09 -3.1505894e-09 -408.44996 0 Loop time of 0.815904 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.446674288 -408.449958765 -408.449958765 Force two-norm initial, final = 0.767192 1.02487e-11 Force max component initial, final = 0.711518 6.68297e-12 Final line search alpha, max atom move = 1 6.68297e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69158 | 0.69158 | 0.69158 | 0.0 | 84.76 Neigh | 0.033294 | 0.033294 | 0.033294 | 0.0 | 4.08 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 2.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06673 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 354833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354833 -408.517 -408.517 -256.5608 172.69268 -135.65176 -806.72331 -408.517 0 354900 -408.52068 -408.52068 -9.0471578 -17.105728 -13.488068 3.4523225 -408.52068 0 355000 -408.52073 -408.52073 -0.11189902 -0.46830128 0.1809456 -0.048341385 -408.52073 0 355100 -408.52073 -408.52073 -0.15429965 -0.090936712 -0.17677031 -0.19519191 -408.52073 0 355200 -408.52073 -408.52073 0.34354732 0.57377958 0.22723913 0.22962325 -408.52073 0 355300 -408.52073 -408.52073 0.00012999971 0.00044550675 -0.0020256455 0.0019701379 -408.52073 0 355400 -408.52073 -408.52073 -4.4994999e-05 -3.9608596e-05 -4.8307856e-05 -4.7068546e-05 -408.52073 0 355500 -408.52073 -408.52073 1.1776413e-05 7.9603985e-06 1.6123228e-05 1.1245614e-05 -408.52073 0 355600 -408.52073 -408.52073 -7.0309036e-10 1.0106478e-08 6.4934262e-09 -1.8709175e-08 -408.52073 0 355652 -408.52073 -408.52073 -1.9337693e-09 -4.4447481e-09 5.1372735e-10 -1.8702872e-09 -408.52073 0 Loop time of 0.949361 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.516999177 -408.520725603 -408.520725603 Force two-norm initial, final = 0.745433 5.41495e-12 Force max component initial, final = 0.690488 3.80249e-12 Final line search alpha, max atom move = 1 3.80249e-12 Iterations, force evaluations = 819 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80204 | 0.80204 | 0.80204 | 0.0 | 84.48 Neigh | 0.040128 | 0.040128 | 0.040128 | 0.0 | 4.23 Comm | 0.027767 | 0.027767 | 0.027767 | 0.0 | 2.92 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.08 Other | | 0.07849 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 355652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355652 -408.58131 -408.58131 -228.39661 152.26646 -119.67044 -717.78586 -408.58131 0 355700 -408.58373 -408.58373 1.4556172 -13.533606 23.98028 -6.079823 -408.58373 0 355800 -408.58383 -408.58383 -0.92613199 -2.6574718 2.5237041 -2.6446283 -408.58383 0 355900 -408.58383 -408.58383 0.021607558 -0.11771958 0.092134177 0.090408075 -408.58383 0 356000 -408.58383 -408.58383 0.078467646 0.039414335 0.034472771 0.16151583 -408.58383 0 356091 -408.58383 -408.58383 -0.00045085526 0.00070228767 0.00044576541 -0.0025006189 -408.58383 0 Loop time of 0.521898 on 1 procs for 439 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 = -408.581309848 -408.583827716 -408.583827716 Force two-norm initial, final = 0.663265 2.85617e-06 Force max component initial, final = 0.614221 2.14016e-06 Final line search alpha, max atom move = 1 2.14016e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43379 | 0.43379 | 0.43379 | 0.0 | 83.12 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 5.71 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 2.96 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.0423 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356091 -408.63153 -408.63153 -177.46408 115.5658 -90.604971 -557.35306 -408.63153 0 356100 -408.6326 -408.6326 10.072636 47.30944 101.06952 -118.16105 -408.6326 0 356200 -408.63305 -408.63305 6.7615617 6.6508147 27.171153 -13.537283 -408.63305 0 356300 -408.63306 -408.63306 0.15788623 1.885023 -0.93910193 -0.47226239 -408.63306 0 356400 -408.63306 -408.63306 0.084049284 -0.47285368 -0.48461119 1.2096127 -408.63306 0 356500 -408.63306 -408.63306 -0.0001724284 0.01103821 -0.017498486 0.0059429906 -408.63306 0 356600 -408.63306 -408.63306 0.0021287268 0.0020540301 -0.0012705715 0.0056027217 -408.63306 0 356700 -408.63306 -408.63306 4.1684357e-07 -4.6583239e-06 -3.481073e-06 9.3899277e-06 -408.63306 0 356800 -408.63306 -408.63306 1.2784496e-07 4.6870444e-08 1.8343769e-07 1.5322674e-07 -408.63306 0 356899 -408.63306 -408.63306 -3.6948721e-09 2.4530534e-09 -1.4029941e-08 4.9227151e-10 -408.63306 0 Loop time of 0.961165 on 1 procs for 808 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 = -408.631529262 -408.633057199 -408.633057199 Force two-norm initial, final = 0.514574 1.23624e-11 Force max component initial, final = 0.476842 1.20023e-11 Final line search alpha, max atom move = 1 1.20023e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82175 | 0.82175 | 0.82175 | 0.0 | 85.50 Neigh | 0.030917 | 0.030917 | 0.030917 | 0.0 | 3.22 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 2.85 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.08 Other | | 0.08017 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356899 -408.66148 -408.66148 -104.25794 66.120474 -48.482968 -330.41133 -408.66148 0 356900 -408.66151 -408.66151 100.92545 162.19825 106.2871 34.29099 -408.66151 0 357000 -408.66202 -408.66202 2.1627184 0.91613338 -3.3492081 8.92123 -408.66202 0 357100 -408.66202 -408.66202 0.13267787 -0.048724818 0.35511489 0.091643547 -408.66202 0 357200 -408.66202 -408.66202 0.11638294 0.14326778 0.066570934 0.1393101 -408.66202 0 357300 -408.66202 -408.66202 0.00016972705 -0.00010180678 -0.00022330427 0.00083429219 -408.66202 0 357400 -408.66202 -408.66202 1.2427921e-06 -7.1383055e-06 8.0853564e-06 2.7813255e-06 -408.66202 0 357500 -408.66202 -408.66202 5.5574072e-08 8.3536602e-08 1.4999847e-08 6.8185766e-08 -408.66202 0 357513 -408.66202 -408.66202 8.1523785e-09 1.9730758e-08 -1.0177923e-08 1.4904301e-08 -408.66202 0 Loop time of 0.745525 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.661483197 -408.662019797 -408.662019797 Force two-norm initial, final = 0.304194 2.46115e-11 Force max component initial, final = 0.28264 1.68746e-11 Final line search alpha, max atom move = 1 1.68746e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 85.60 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 3.07 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 2.84 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.06252 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 357513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357513 -408.66672 -408.66672 -16.613853 2.8788369 2.4426377 -55.163032 -408.66672 0 357600 -408.66674 -408.66674 0.60541624 0.79493451 0.42570695 0.59560726 -408.66674 0 357700 -408.66674 -408.66674 0.022155058 0.014606231 0.065663085 -0.013804143 -408.66674 0 357800 -408.66674 -408.66674 0.00028680587 0.00022528702 0.00031238735 0.00032274324 -408.66674 0 357900 -408.66674 -408.66674 7.5661066e-08 1.9482668e-06 5.9269447e-07 -2.3139781e-06 -408.66674 0 357932 -408.66674 -408.66674 2.1495407e-08 1.8006797e-08 1.9476608e-08 2.7002816e-08 -408.66674 0 Loop time of 0.499405 on 1 procs for 419 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 = -408.666721666 -408.666737317 -408.666737317 Force two-norm initial, final = 0.049762 7.09312e-11 Force max component initial, final = 0.0471835 2.30971e-11 Final line search alpha, max atom move = 1 2.30971e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43592 | 0.43592 | 0.43592 | 0.0 | 87.29 Neigh | 0.0064669 | 0.0064669 | 0.0064669 | 0.0 | 1.29 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 2.80 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.08 Other | | 0.04256 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357932 -408.64716 -408.64716 70.223769 -67.665128 51.079837 227.2566 -408.64716 0 358000 -408.6474 -408.6474 -2.8169945 -9.5472525 0.1590061 0.93726282 -408.6474 0 358100 -408.64741 -408.64741 -0.0055027199 0.017857236 0.058172831 -0.092538227 -408.64741 0 358200 -408.64741 -408.64741 0.19650138 0.12745873 0.27505207 0.18699333 -408.64741 0 358300 -408.64741 -408.64741 -0.00014722079 -0.0056902974 0.00568888 -0.00044024497 -408.64741 0 358400 -408.64741 -408.64741 7.0060926e-06 5.3081036e-06 5.3992751e-06 1.0310899e-05 -408.64741 0 358497 -408.64741 -408.64741 2.2322206e-08 -2.526506e-08 -4.760196e-09 9.6991873e-08 -408.64741 0 Loop time of 0.710185 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.647158248 -408.647405371 -408.647405371 Force two-norm initial, final = 0.216105 8.61877e-11 Force max component initial, final = 0.194381 8.29559e-11 Final line search alpha, max atom move = 1 8.29559e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61278 | 0.61278 | 0.61278 | 0.0 | 86.28 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.11 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 2.82 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.0617 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 358497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358497 -408.60509 -408.60509 154.2261 -124.52828 98.646833 488.55974 -408.60509 0 358500 -408.60523 -408.60523 223.43147 184.9822 70.708275 414.60394 -408.60523 0 358512 -408.60561 -408.60561 -21.987335 -93.237999 0.099303143 27.17669 -408.60561 0 Loop time of 0.0461709 on 1 procs for 15 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.605088648 -408.605605374 -408.605605374 Force two-norm initial, final = 0.458218 0.0867155 Force max component initial, final = 0.417906 0.0797747 Final line search alpha, max atom move = 8.95033e-07 7.14009e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036619 | 0.036619 | 0.036619 | 0.0 | 79.31 Neigh | 0.0046294 | 0.0046294 | 0.0046294 | 0.0 | 10.03 Comm | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 3.07 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003459 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358512 -408.54531 -408.54531 199.72035 -265.15094 135.61793 728.69407 -408.54531 0 358600 -408.54843 -408.54843 -9.6175733 -9.4292712 5.221767 -24.645216 -408.54843 0 358700 -408.54847 -408.54847 -0.3298837 -0.7926403 -0.13605708 -0.060953731 -408.54847 0 358800 -408.54847 -408.54847 0.077220985 0.15706312 -0.19007213 0.26467196 -408.54847 0 358900 -408.54847 -408.54847 0.025405209 0.12541411 0.039375351 -0.088573832 -408.54847 0 359000 -408.54847 -408.54847 0.15703949 0.19942219 0.10446691 0.16722936 -408.54847 0 359021 -408.54847 -408.54847 0.00078419559 -0.0035265552 0.022348762 -0.01646962 -408.54847 0 Loop time of 0.669198 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.545308648 -408.548474407 -408.548474407 Force two-norm initial, final = 0.699126 3.45952e-05 Force max component initial, final = 0.623398 1.91202e-05 Final line search alpha, max atom move = 1 1.91202e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54144 | 0.54144 | 0.54144 | 0.0 | 80.91 Neigh | 0.052321 | 0.052321 | 0.052321 | 0.0 | 7.82 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.09 Other | | 0.05423 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 359021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359021 -408.47872 -408.47872 260.90908 -193.59065 155.25265 821.06524 -408.47872 0 359100 -408.48165 -408.48165 -5.3143639 9.242555 9.3153629 -34.50101 -408.48165 0 359200 -408.48169 -408.48169 -6.0693339 -4.8496879 -10.216388 -3.1419257 -408.48169 0 359300 -408.48169 -408.48169 0.1208122 0.15125702 -0.15951958 0.37069914 -408.48169 0 359400 -408.48169 -408.48169 -0.072517548 0.1651312 -0.11703169 -0.26565216 -408.48169 0 359500 -408.48169 -408.48169 0.011291526 0.013161805 0.011094611 0.0096181614 -408.48169 0 359600 -408.48169 -408.48169 1.0771625e-05 1.536764e-05 -1.1245301e-05 2.8192536e-05 -408.48169 0 359700 -408.48169 -408.48169 -4.2207153e-07 -4.5743324e-06 -2.2271574e-06 5.5352752e-06 -408.48169 0 359800 -408.48169 -408.48169 1.7683425e-08 2.9235303e-08 -2.2763663e-09 2.609134e-08 -408.48169 0 359805 -408.48169 -408.48169 -1.8464507e-08 -3.720062e-08 1.9260139e-08 -3.7453039e-08 -408.48169 0 Loop time of 0.943884 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.478715443 -408.481693793 -408.481693793 Force two-norm initial, final = 0.764749 5.02167e-11 Force max component initial, final = 0.702537 3.20413e-11 Final line search alpha, max atom move = 1 3.20413e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79475 | 0.79475 | 0.79475 | 0.0 | 84.20 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 4.60 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 2.91 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.08 Other | | 0.07736 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 359805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359805 -408.44068 -408.44068 156.93892 47.936811 -66.023309 488.90327 -408.44068 0 359900 -408.44173 -408.44173 0.23285127 2.69629 -2.1310458 0.13330961 -408.44173 0 360000 -408.44174 -408.44174 -1.2784163 -1.5564412 -1.3782785 -0.90052937 -408.44174 0 360100 -408.44174 -408.44174 0.70323394 0.58035837 0.84033465 0.68900881 -408.44174 0 360200 -408.44174 -408.44174 0.030514194 -0.14467927 0.3078676 -0.071645753 -408.44174 0 360300 -408.44174 -408.44174 -0.012969778 -0.012546849 -0.022476756 -0.0038857288 -408.44174 0 360400 -408.44174 -408.44174 0.0026750956 0.0035687743 0.0021568996 0.0022996128 -408.44174 0 360500 -408.44174 -408.44174 -0.00048211728 -0.0003076046 -0.00064185704 -0.00049689021 -408.44174 0 360600 -408.44174 -408.44174 -5.0893128e-09 -1.7766206e-08 5.7880686e-09 -3.2898008e-09 -408.44174 0 360616 -408.44174 -408.44174 -7.0343996e-09 1.1360522e-09 -1.5088191e-08 -7.15106e-09 -408.44174 0 Loop time of 0.965384 on 1 procs for 811 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 = -408.44068191 -408.441737982 -408.441737982 Force two-norm initial, final = 0.44284 1.76565e-11 Force max component initial, final = 0.418416 1.29156e-11 Final line search alpha, max atom move = 1 1.29156e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82793 | 0.82793 | 0.82793 | 0.0 | 85.76 Neigh | 0.026679 | 0.026679 | 0.026679 | 0.0 | 2.76 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 2.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.08261 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 360616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360616 -408.36473 -408.36473 293.59102 -190.93151 141.57336 930.13121 -408.36473 0 360700 -408.36822 -408.36822 6.4968286 9.3822275 9.067712 1.0405463 -408.36822 0 360800 -408.36824 -408.36824 -1.5774773 -4.3735816 -3.1094074 2.7505572 -408.36824 0 360900 -408.36824 -408.36824 -1.0522679 -2.0717181 -0.75246651 -0.332619 -408.36824 0 361000 -408.36824 -408.36824 -0.19929132 -0.46767545 0.25531219 -0.3855107 -408.36824 0 361100 -408.36824 -408.36824 -0.00041730341 -0.00039300181 -0.00075903567 -9.9872742e-05 -408.36824 0 361200 -408.36824 -408.36824 -1.1260431e-05 -3.4055019e-05 3.191443e-05 -3.1640703e-05 -408.36824 0 361300 -408.36824 -408.36824 -1.7720125e-06 -6.7590882e-06 4.8674657e-06 -3.4244149e-06 -408.36824 0 361400 -408.36824 -408.36824 3.710745e-08 6.5924618e-08 -1.3227753e-07 1.7767526e-07 -408.36824 0 361493 -408.36824 -408.36824 -2.8520697e-09 -4.9272272e-09 -1.8702393e-09 -1.7587425e-09 -408.36824 0 Loop time of 1.03701 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.364731694 -408.368244848 -408.368244848 Force two-norm initial, final = 0.856193 8.75019e-12 Force max component initial, final = 0.796137 4.21947e-12 Final line search alpha, max atom move = 1 4.21947e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88606 | 0.88606 | 0.88606 | 0.0 | 85.44 Neigh | 0.033893 | 0.033893 | 0.033893 | 0.0 | 3.27 Comm | 0.02979 | 0.02979 | 0.02979 | 0.0 | 2.87 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.08 Other | | 0.08629 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 361493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361493 -408.29533 -408.29533 282.50151 -186.17377 137.896 895.78231 -408.29533 0 361500 -408.29726 -408.29726 101.56216 81.255482 127.33282 96.098172 -408.29726 0 361506 -408.29811 -408.29811 10.121969 -22.994028 46.323773 7.0361624 -408.29811 0 Loop time of 0.037493 on 1 procs for 13 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.29532616 -408.298108776 -408.298108776 Force two-norm initial, final = 0.82467 0.0597658 Force max component initial, final = 0.766933 0.0396688 Final line search alpha, max atom move = 1.92327e-06 7.62939e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030907 | 0.030907 | 0.030907 | 0.0 | 82.43 Neigh | 0.0026209 | 0.0026209 | 0.0026209 | 0.0 | 6.99 Comm | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 2.95 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002808 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 361506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361506 -408.2308 -408.2308 274.79113 -197.44399 175.45122 846.36616 -408.2308 0 361600 -408.23583 -408.23583 -33.460238 -46.523062 -31.829305 -22.028346 -408.23583 0 361700 -408.23589 -408.23589 -0.080493201 -0.33013562 -0.7248668 0.81352282 -408.23589 0 361800 -408.23589 -408.23589 0.063690721 0.030881955 0.061121906 0.099068303 -408.23589 0 361868 -408.23589 -408.23589 -0.015538859 -0.0017494272 -0.0085242592 -0.03634289 -408.23589 0 Loop time of 0.482962 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.230802769 -408.235892775 -408.235892775 Force two-norm initial, final = 0.794569 3.86258e-05 Force max component initial, final = 0.724792 3.11204e-05 Final line search alpha, max atom move = 1 3.11204e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38504 | 0.38504 | 0.38504 | 0.0 | 79.72 Neigh | 0.044205 | 0.044205 | 0.044205 | 0.0 | 9.15 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 3.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.08 Other | | 0.03816 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361868 -408.18107 -408.18107 219.41578 -141.0821 107.47032 691.85912 -408.18107 0 361900 -408.18295 -408.18295 90.573327 93.551806 53.495701 124.67247 -408.18295 0 362000 -408.18306 -408.18306 -0.83533148 -1.8775335 -5.0287357 4.4002747 -408.18306 0 362100 -408.18307 -408.18307 -1.2285726 -1.0376149 -1.5903266 -1.0577764 -408.18307 0 362200 -408.18307 -408.18307 0.015427521 0.018924413 0.016351844 0.011006306 -408.18307 0 362284 -408.18307 -408.18307 -2.348959e-05 -2.2461841e-05 -2.0049206e-05 -2.7957724e-05 -408.18307 0 Loop time of 0.521953 on 1 procs for 416 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.181073699 -408.183068234 -408.183068234 Force two-norm initial, final = 0.636005 5.97707e-08 Force max component initial, final = 0.592633 2.3946e-08 Final line search alpha, max atom move = 1 2.3946e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 83.35 Neigh | 0.028604 | 0.028604 | 0.028604 | 0.0 | 5.48 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 2.93 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.08 Other | | 0.04249 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 362284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362284 -408.14031 -408.14031 173.0588 -114.0841 85.323827 547.93667 -408.14031 0 362300 -408.14138 -408.14138 81.682993 -53.152837 224.25712 73.944692 -408.14138 0 362400 -408.14155 -408.14155 -0.61421545 -4.6547551 0.74527034 2.0668384 -408.14155 0 362500 -408.14156 -408.14156 0.31464723 -0.71484982 1.5751684 0.083623129 -408.14156 0 362600 -408.14156 -408.14156 0.13301576 -0.65377395 1.3200568 -0.26723559 -408.14156 0 362700 -408.14156 -408.14156 -0.00051988198 0.014097377 0.016198559 -0.031855582 -408.14156 0 362800 -408.14156 -408.14156 -0.0021218959 -0.002264367 -0.0012501236 -0.002851197 -408.14156 0 362900 -408.14156 -408.14156 -1.5340813e-05 1.5269348e-05 -0.00012168177 6.0389978e-05 -408.14156 0 362998 -408.14156 -408.14156 3.1687127e-07 -1.872481e-06 -2.7434976e-06 5.5665924e-06 -408.14156 0 Loop time of 0.838673 on 1 procs for 714 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.14030535 -408.141556363 -408.141556363 Force two-norm initial, final = 0.503927 4.00168e-08 Force max component initial, final = 0.469449 8.28578e-09 Final line search alpha, max atom move = 1 8.28578e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7123 | 0.7123 | 0.7123 | 0.0 | 84.93 Neigh | 0.033333 | 0.033333 | 0.033333 | 0.0 | 3.97 Comm | 0.024277 | 0.024277 | 0.024277 | 0.0 | 2.89 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.08 Other | | 0.06796 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362998 -408.1116 -408.1116 122.18279 -81.037207 58.03512 389.55047 -408.1116 0 363000 -408.11164 -408.11164 -2.0464912 23.655798 25.25474 -55.050012 -408.11164 0 363100 -408.11223 -408.11223 -0.9861217 -0.46772942 -1.1770898 -1.3135458 -408.11223 0 363200 -408.11223 -408.11223 0.038697226 -0.014281505 0.030104124 0.10026906 -408.11223 0 363300 -408.11223 -408.11223 0.0069675151 -0.031472976 -0.02940932 0.081784841 -408.11223 0 363318 -408.11223 -408.11223 0.0078588306 0.006402167 0.02212692 -0.0049525955 -408.11223 0 Loop time of 0.391987 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.111596126 -408.112230289 -408.112230289 Force two-norm initial, final = 0.357825 2.30156e-05 Force max component initial, final = 0.333807 1.89624e-05 Final line search alpha, max atom move = 1 1.89624e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32485 | 0.32485 | 0.32485 | 0.0 | 82.87 Neigh | 0.023961 | 0.023961 | 0.023961 | 0.0 | 6.11 Comm | 0.011489 | 0.011489 | 0.011489 | 0.0 | 2.93 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.09 Other | | 0.03125 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 363318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363318 -408.09498 -408.09498 71.267308 -45.625239 35.015878 224.41128 -408.09498 0 363400 -408.09519 -408.09519 -2.2235371 -3.9875497 -7.1631984 4.4801368 -408.09519 0 363500 -408.09519 -408.09519 -1.0983651 -1.3418389 -0.83814658 -1.1151097 -408.09519 0 363600 -408.09519 -408.09519 -0.013607967 -0.020572512 -0.013203535 -0.0070478554 -408.09519 0 363638 -408.09519 -408.09519 -0.0031191097 -0.0058216673 -0.0028428676 -0.00069279427 -408.09519 0 Loop time of 0.375851 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.094983228 -408.095194857 -408.095194857 Force two-norm initial, final = 0.206107 5.69987e-06 Force max component initial, final = 0.192322 4.98975e-06 Final line search alpha, max atom move = 1 4.98975e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31959 | 0.31959 | 0.31959 | 0.0 | 85.03 Neigh | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.96 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 2.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.08 Other | | 0.03031 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363638 -408.09127 -408.09127 15.682522 -9.5366335 10.312642 46.271557 -408.09127 0 363700 -408.09129 -408.09129 -0.56809049 0.95343187 -1.6352179 -1.0224855 -408.09129 0 363800 -408.09129 -408.09129 -0.0099667614 -0.013116817 0.03252023 -0.049303698 -408.09129 0 363900 -408.09129 -408.09129 -0.0010561176 -0.0020557865 -0.00014921579 -0.00096335063 -408.09129 0 363902 -408.09129 -408.09129 -0.0026005538 0.00054350081 0.0064557754 -0.014800938 -408.09129 0 Loop time of 0.32577 on 1 procs for 264 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 = -408.091273827 -408.091285652 -408.091285652 Force two-norm initial, final = 0.0436116 1.39291e-05 Force max component initial, final = 0.0396578 1.26854e-05 Final line search alpha, max atom move = 1 1.26854e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28362 | 0.28362 | 0.28362 | 0.0 | 87.06 Neigh | 0.0052021 | 0.0052021 | 0.0052021 | 0.0 | 1.60 Comm | 0.0088973 | 0.0088973 | 0.0088973 | 0.0 | 2.73 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.08 Other | | 0.02771 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363902 -408.09992 -408.09992 -35.842902 22.578375 -18.815201 -111.29188 -408.09992 0 364000 -408.09997 -408.09997 6.4655248 9.7009675 2.3048591 7.3907478 -408.09997 0 364100 -408.09997 -408.09997 -0.57476247 -0.82150351 -1.4120908 0.50930686 -408.09997 0 364200 -408.09997 -408.09997 -0.3041397 -0.389104 0.12491783 -0.64823294 -408.09997 0 364300 -408.09997 -408.09997 -0.013594463 0.054131345 -0.17995574 0.085041009 -408.09997 0 364400 -408.09997 -408.09997 -0.00010578273 -0.00036063361 -0.00070880776 0.00075209319 -408.09997 0 364500 -408.09997 -408.09997 -2.6717919e-06 -1.1457733e-05 -1.3570901e-05 1.7013259e-05 -408.09997 0 364600 -408.09997 -408.09997 -1.4400887e-07 -5.4123612e-07 -5.8045837e-07 6.8966789e-07 -408.09997 0 364605 -408.09997 -408.09997 2.0214144e-06 3.3460376e-06 1.5041579e-06 1.2140477e-06 -408.09997 0 Loop time of 0.832369 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.099918321 -408.099971433 -408.099971433 Force two-norm initial, final = 0.102386 4.29629e-09 Force max component initial, final = 0.0953862 2.86767e-09 Final line search alpha, max atom move = 1 2.86767e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72754 | 0.72754 | 0.72754 | 0.0 | 87.41 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 1.36 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 2.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.09 Other | | 0.07002 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 364605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364605 -408.12084 -408.12084 -85.951185 55.679478 -40.794894 -272.73814 -408.12084 0 364700 -408.12116 -408.12116 -0.091924008 -2.3542984 1.6999815 0.37854486 -408.12116 0 364800 -408.12116 -408.12116 0.028750763 -0.11926842 0.1517424 0.053778304 -408.12116 0 364900 -408.12116 -408.12116 -0.018894834 -0.034927109 0.0062012986 -0.027958692 -408.12116 0 365000 -408.12116 -408.12116 0.00087124393 -0.019242006 0.00074822881 0.021107509 -408.12116 0 365100 -408.12116 -408.12116 3.4048878e-05 8.9346876e-05 0.00021505992 -0.00020226016 -408.12116 0 365200 -408.12116 -408.12116 1.1075956e-06 -7.3830171e-07 2.9850303e-07 3.7625855e-06 -408.12116 0 365293 -408.12116 -408.12116 -2.0484787e-09 8.6442911e-09 -6.1735518e-09 -8.6161753e-09 -408.12116 0 Loop time of 0.84233 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.120835456 -408.121158338 -408.121158338 Force two-norm initial, final = 0.250304 1.29305e-11 Force max component initial, final = 0.23375 7.40759e-12 Final line search alpha, max atom move = 1 7.40759e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72239 | 0.72239 | 0.72239 | 0.0 | 85.76 Neigh | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.94 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.82 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.07048 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 365293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365293 -408.15379 -408.15379 -133.67524 88.702864 -63.750681 -425.97791 -408.15379 0 365300 -408.15434 -408.15434 -20.833732 -54.170408 -16.935523 8.6047358 -408.15434 0 365400 -408.15458 -408.15458 -13.318412 -10.775389 -17.517011 -11.662836 -408.15458 0 365500 -408.15459 -408.15459 0.42953481 1.0988087 0.2023722 -0.012576509 -408.15459 0 365600 -408.15459 -408.15459 0.22992635 0.23698921 0.063709229 0.3890806 -408.15459 0 365700 -408.15459 -408.15459 0.0022334093 0.0044373154 0.0033528832 -0.0010899706 -408.15459 0 365800 -408.15459 -408.15459 2.8170425e-06 2.6037613e-06 2.9594091e-06 2.8879572e-06 -408.15459 0 365900 -408.15459 -408.15459 -2.95213e-08 1.03775e-07 -1.5803872e-07 -3.4300177e-08 -408.15459 0 365966 -408.15459 -408.15459 2.5186304e-09 1.9191387e-09 4.8282471e-10 5.1539279e-09 -408.15459 0 Loop time of 0.813099 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.153791911 -408.154589863 -408.154589863 Force two-norm initial, final = 0.391258 6.34723e-12 Force max component initial, final = 0.365052 4.41701e-12 Final line search alpha, max atom move = 1 4.41701e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67801 | 0.67801 | 0.67801 | 0.0 | 83.39 Neigh | 0.046341 | 0.046341 | 0.046341 | 0.0 | 5.70 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 2.94 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.08 Other | | 0.06403 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 365966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365966 -408.19852 -408.19852 -179.16371 116.843 -88.09683 -566.23729 -408.19852 0 366000 -408.19985 -408.19985 -15.343142 28.637221 -30.06867 -44.597978 -408.19985 0 366100 -408.19995 -408.19995 1.467192 4.746334 1.068936 -1.4136938 -408.19995 0 366200 -408.19995 -408.19995 0.56119986 0.39417126 0.37952034 0.90990797 -408.19995 0 366300 -408.19995 -408.19995 0.32900271 0.84334361 0.39009489 -0.24643035 -408.19995 0 366400 -408.19995 -408.19995 0.033626424 0.051514221 0.029757562 0.019607488 -408.19995 0 366500 -408.19995 -408.19995 0.0015450151 0.0017538368 0.0018764829 0.0010047258 -408.19995 0 366600 -408.19995 -408.19995 7.0834536e-05 5.6858182e-05 0.00012153375 3.4111672e-05 -408.19995 0 366700 -408.19995 -408.19995 -2.0038811e-06 1.2300938e-06 -5.0527239e-06 -2.1890131e-06 -408.19995 0 366740 -408.19995 -408.19995 -9.7057907e-08 -7.5116019e-08 -1.0253373e-07 -1.1352397e-07 -408.19995 0 Loop time of 0.962732 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.198519848 -408.199952509 -408.199952509 Force two-norm initial, final = 0.520452 1.47447e-10 Force max component initial, final = 0.485184 9.72807e-11 Final line search alpha, max atom move = 1 9.72807e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81109 | 0.81109 | 0.81109 | 0.0 | 84.25 Neigh | 0.044176 | 0.044176 | 0.044176 | 0.0 | 4.59 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 2.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.07867 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 366740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366740 -408.25445 -408.25445 -221.36393 134.06138 -107.26456 -690.8886 -408.25445 0 366800 -408.25654 -408.25654 -6.7074968 -3.6901022 -18.981847 2.549459 -408.25654 0 366900 -408.25661 -408.25661 0.55277733 1.1731899 0.50347673 -0.018334639 -408.25661 0 367000 -408.25661 -408.25661 0.055248725 0.19395565 0.081399883 -0.10960936 -408.25661 0 367100 -408.25661 -408.25661 -0.001527115 -0.0017909326 -0.0026721327 -0.00011827966 -408.25661 0 367200 -408.25661 -408.25661 0.01203762 0.024853757 0.012423423 -0.0011643204 -408.25661 0 367266 -408.25661 -408.25661 -0.0021135173 -0.00047252317 0.0099673186 -0.015835347 -408.25661 0 Loop time of 0.673288 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.254452975 -408.256612064 -408.256612064 Force two-norm initial, final = 0.633693 1.74309e-05 Force max component initial, final = 0.591885 1.35674e-05 Final line search alpha, max atom move = 1 1.35674e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55753 | 0.55753 | 0.55753 | 0.0 | 82.81 Neigh | 0.041139 | 0.041139 | 0.041139 | 0.0 | 6.11 Comm | 0.019905 | 0.019905 | 0.019905 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.08 Other | | 0.05407 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 367266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367266 -408.31885 -408.31885 -248.29427 158.95317 -120.97823 -782.85775 -408.31885 0 367300 -408.32145 -408.32145 -83.84791 -91.437972 -163.25506 3.1493038 -408.32145 0 367400 -408.32167 -408.32167 -4.4496802 4.8097196 0.055104214 -18.213864 -408.32167 0 367500 -408.32168 -408.32168 0.51772041 0.05078744 -0.13843302 1.6408068 -408.32168 0 367600 -408.32168 -408.32168 1.2593175 0.24150182 2.0994592 1.4369915 -408.32168 0 367700 -408.32168 -408.32168 -0.00014591699 1.3627798e-05 -0.00097883898 0.0005274602 -408.32168 0 367800 -408.32168 -408.32168 -3.0882501e-06 6.1009891e-06 -4.9217574e-05 3.3851835e-05 -408.32168 0 367900 -408.32168 -408.32168 1.7426055e-08 2.5018276e-08 8.2116916e-09 1.9048197e-08 -408.32168 0 367964 -408.32168 -408.32168 -9.2135507e-09 -2.8166119e-09 -1.4013093e-08 -1.0810947e-08 -408.32168 0 Loop time of 0.882196 on 1 procs for 698 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.31884711 -408.321678339 -408.321678339 Force two-norm initial, final = 0.719528 1.62379e-11 Force max component initial, final = 0.670528 1.20003e-11 Final line search alpha, max atom move = 1 1.20003e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73451 | 0.73451 | 0.73451 | 0.0 | 83.26 Neigh | 0.049975 | 0.049975 | 0.049975 | 0.0 | 5.66 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 2.91 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.07115 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 367964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367964 -408.39022 -408.39022 -270.94945 165.61935 -132.89556 -845.57215 -408.39022 0 368000 -408.39328 -408.39328 -88.282206 -17.928235 -205.47026 -41.448127 -408.39328 0 368100 -408.39355 -408.39355 5.6658841 -1.5329617 -0.018209805 18.548824 -408.39355 0 368200 -408.39357 -408.39357 -2.8595106 -6.949036 -1.6109896 -0.018506124 -408.39357 0 368300 -408.39357 -408.39357 0.42626623 0.60666917 0.18925754 0.48287199 -408.39357 0 368400 -408.39357 -408.39357 -0.061134121 -0.13388141 0.049726697 -0.099247646 -408.39357 0 368453 -408.39357 -408.39357 -0.0007238215 -0.0027394263 -0.0012747455 0.0018427073 -408.39357 0 Loop time of 0.664453 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.390220576 -408.393569977 -408.393569977 Force two-norm initial, final = 0.776697 3.13326e-06 Force max component initial, final = 0.724067 2.34467e-06 Final line search alpha, max atom move = 1 2.34467e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52044 | 0.52044 | 0.52044 | 0.0 | 78.33 Neigh | 0.071731 | 0.071731 | 0.071731 | 0.0 | 10.80 Comm | 0.020845 | 0.020845 | 0.020845 | 0.0 | 3.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.05082 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 129 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 : 368453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368453 -408.46369 -408.46369 -271.64385 169.0307 -129.44383 -854.51842 -408.46369 0 368500 -408.46697 -408.46697 -7.5560025 -17.747229 -28.262691 23.341913 -408.46697 0 368600 -408.46718 -408.46718 -0.34206132 -0.41759936 0.045675884 -0.65426049 -408.46718 0 368700 -408.46718 -408.46718 -0.2442981 -0.41518811 0.27386389 -0.59157007 -408.46718 0 368800 -408.46718 -408.46718 -0.22225691 -0.13931588 -0.27935297 -0.24810187 -408.46718 0 368900 -408.46718 -408.46718 -0.0058497702 -0.0036099406 -0.0082132787 -0.0057260912 -408.46718 0 369000 -408.46718 -408.46718 1.1534163e-05 0.00011208858 -2.4364793e-05 -5.3121299e-05 -408.46718 0 369100 -408.46718 -408.46718 2.9149587e-06 2.0076008e-06 3.9003054e-06 2.8369698e-06 -408.46718 0 369196 -408.46718 -408.46718 -4.014472e-08 -7.1141919e-08 2.7255889e-09 -5.2017828e-08 -408.46718 0 Loop time of 0.882609 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.463687896 -408.467177465 -408.467177465 Force two-norm initial, final = 0.785158 7.5599e-11 Force max component initial, final = 0.731539 6.08735e-11 Final line search alpha, max atom move = 1 6.08735e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7509 | 0.7509 | 0.7509 | 0.0 | 85.08 Neigh | 0.034655 | 0.034655 | 0.034655 | 0.0 | 3.93 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.07115 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 369196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369196 -408.53457 -408.53457 -257.03917 155.62735 -118.9745 -807.77036 -408.53457 0 369200 -408.53565 -408.53565 -942.65777 -1514.423 -502.62408 -810.92628 -408.53565 0 369300 -408.53829 -408.53829 8.1541571 -31.625371 27.077412 29.01043 -408.53829 0 369400 -408.53832 -408.53832 -1.4139057 -1.3903209 0.34663534 -3.1980315 -408.53832 0 369500 -408.53832 -408.53832 -0.3949012 0.42199369 0.28258865 -1.8892859 -408.53832 0 369600 -408.53832 -408.53832 0.30979887 0.45612099 0.28360979 0.18966582 -408.53832 0 369700 -408.53832 -408.53832 -0.036117332 -0.16021567 0.047835891 0.0040277809 -408.53832 0 369800 -408.53832 -408.53832 -0.0062141004 -0.021230107 -0.019658603 0.022246409 -408.53832 0 369852 -408.53832 -408.53832 -0.020570296 0.013859706 -0.042338096 -0.033232499 -408.53832 0 Loop time of 0.798081 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.534569199 -408.538318111 -408.538318111 Force two-norm initial, final = 0.741601 5.73132e-05 Force max component initial, final = 0.691345 3.62303e-05 Final line search alpha, max atom move = 1 3.62303e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65714 | 0.65714 | 0.65714 | 0.0 | 82.34 Neigh | 0.054562 | 0.054562 | 0.054562 | 0.0 | 6.84 Comm | 0.023527 | 0.023527 | 0.023527 | 0.0 | 2.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.0621 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 369852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369852 -408.59708 -408.59708 -220.89351 126.89161 -96.322424 -693.24972 -408.59708 0 369900 -408.59929 -408.59929 18.805405 27.646505 11.773169 16.99654 -408.59929 0 370000 -408.59943 -408.59943 0.26696005 1.1692618 -0.51751104 0.14912937 -408.59943 0 370100 -408.59943 -408.59943 0.0098058878 0.039874299 -0.11609165 0.10563501 -408.59943 0 370200 -408.59943 -408.59943 0.11439667 0.16928843 0.058892183 0.1150094 -408.59943 0 370296 -408.59943 -408.59943 0.0042870311 0.0046472199 0.0018332276 0.0063806456 -408.59943 0 Loop time of 0.554344 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.597075851 -408.599427912 -408.599427912 Force two-norm initial, final = 0.635181 1.47716e-05 Force max component initial, final = 0.593192 5.46056e-06 Final line search alpha, max atom move = 1 5.46056e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46198 | 0.46198 | 0.46198 | 0.0 | 83.34 Neigh | 0.030983 | 0.030983 | 0.030983 | 0.0 | 5.59 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.08 Other | | 0.0444 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 370296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370296 -408.64305 -408.64305 -162.03083 82.238899 -60.774696 -507.55668 -408.64305 0 370300 -408.64351 -408.64351 -617.73762 -990.49141 -380.19541 -482.52603 -408.64351 0 370400 -408.6443 -408.6443 0.38079207 4.4962982 -12.973733 9.6198111 -408.6443 0 370500 -408.64431 -408.64431 0.33397748 -2.2683383 4.2151193 -0.94484853 -408.64431 0 370600 -408.64431 -408.64431 1.3425379 -0.017067072 1.2645734 2.7801075 -408.64431 0 370700 -408.64431 -408.64431 0.039539993 0.49455382 -0.21397576 -0.16195808 -408.64431 0 370800 -408.64431 -408.64431 0.14096194 0.22010554 0.17732199 0.025458291 -408.64431 0 370900 -408.64431 -408.64431 0.01474494 0.011913639 0.019406762 0.012914419 -408.64431 0 371000 -408.64431 -408.64431 6.8332479e-05 -0.00045020862 -0.0071383703 0.0077935764 -408.64431 0 371100 -408.64431 -408.64431 4.4421738e-06 3.216243e-06 5.7197775e-06 4.390501e-06 -408.64431 0 371162 -408.64431 -408.64431 6.0372994e-08 7.1763559e-08 6.5568936e-08 4.3786488e-08 -408.64431 0 Loop time of 1.06345 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.643047632 -408.644312307 -408.644312307 Force two-norm initial, final = 0.462839 1.36174e-10 Force max component initial, final = 0.434218 6.13759e-11 Final line search alpha, max atom move = 1 6.13759e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90094 | 0.90094 | 0.90094 | 0.0 | 84.72 Neigh | 0.044552 | 0.044552 | 0.044552 | 0.0 | 4.19 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 2.87 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.08 Other | | 0.08641 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 371162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371162 -408.66646 -408.66646 -80.37369 27.662549 -10.611237 -258.17238 -408.66646 0 371200 -408.66677 -408.66677 28.036242 81.151225 -13.114355 16.071856 -408.66677 0 371300 -408.66679 -408.66679 -0.65801059 -2.5493145 1.6653103 -1.0900276 -408.66679 0 371400 -408.66679 -408.66679 -0.54972745 0.27055493 -2.0411834 0.12144618 -408.66679 0 371500 -408.66679 -408.66679 -0.010782699 -0.23617996 0.40297269 -0.19914083 -408.66679 0 371600 -408.66679 -408.66679 0.024454134 0.069538252 0.044021369 -0.040197219 -408.66679 0 371700 -408.66679 -408.66679 0.00054748396 -9.4335768e-05 0.00026981337 0.0014669743 -408.66679 0 371800 -408.66679 -408.66679 -2.0009731e-05 -1.8051304e-05 -2.1156549e-05 -2.082134e-05 -408.66679 0 371900 -408.66679 -408.66679 -1.2689915e-07 -5.7777202e-08 -1.7585785e-08 -3.0533445e-07 -408.66679 0 372000 -408.66679 -408.66679 -1.149745e-08 -3.2726954e-08 -1.6517357e-08 1.4751962e-08 -408.66679 0 372008 -408.66679 -408.66679 -5.8339924e-09 -6.5149689e-09 -2.1802072e-09 -8.8068012e-09 -408.66679 0 Loop time of 1.01718 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.666460454 -408.666789102 -408.666789102 Force two-norm initial, final = 0.232869 1.11859e-11 Force max component initial, final = 0.220838 7.53375e-12 Final line search alpha, max atom move = 1 7.53375e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88374 | 0.88374 | 0.88374 | 0.0 | 86.88 Neigh | 0.019601 | 0.019601 | 0.019601 | 0.0 | 1.93 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 2.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.09 Other | | 0.0846 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 372008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372008 -408.66517 -408.66517 5.0246115 -40.315746 35.803686 19.585894 -408.66517 0 372100 -408.66517 -408.66517 0.68236376 1.3915011 0.28289986 0.37269036 -408.66517 0 372200 -408.66517 -408.66517 0.35517839 0.17739559 0.72402338 0.16411619 -408.66517 0 372300 -408.66517 -408.66517 0.051941824 0.073077146 0.054395949 0.028352377 -408.66517 0 372368 -408.66517 -408.66517 -0.00064557032 -0.0020464885 0.001317149 -0.0012073715 -408.66517 0 Loop time of 0.415897 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.66516704 -408.665170005 -408.665170005 Force two-norm initial, final = 0.0493312 1.00029e-05 Force max component initial, final = 0.0344835 2.31672e-06 Final line search alpha, max atom move = 1 2.31672e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36926 | 0.36926 | 0.36926 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 2.68 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.09 Other | | 0.03508 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372368 -408.63934 -408.63934 92.779579 -107.78164 86.532812 299.58757 -408.63934 0 372400 -408.63975 -408.63975 21.085165 31.074397 10.270823 21.910275 -408.63975 0 372500 -408.63977 -408.63977 1.7891514 -0.32291517 3.9055079 1.7848613 -408.63977 0 372600 -408.63977 -408.63977 0.80383361 1.3600127 0.10092193 0.95056615 -408.63977 0 372700 -408.63977 -408.63977 0.54682501 -0.10333475 1.1412971 0.60251267 -408.63977 0 372800 -408.63977 -408.63977 -0.0057588644 0.010245168 -0.00058169802 -0.026940063 -408.63977 0 372900 -408.63977 -408.63977 0.000481731 0.00072412027 0.00031555292 0.00040551981 -408.63977 0 373000 -408.63977 -408.63977 3.5186735e-07 -5.6544768e-06 2.7924674e-06 3.9176116e-06 -408.63977 0 373076 -408.63977 -408.63977 5.8789837e-08 3.8673774e-07 -1.1364039e-07 -9.6727842e-08 -408.63977 0 Loop time of 0.81518 on 1 procs for 708 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 = -408.639336263 -408.639766508 -408.639766508 Force two-norm initial, final = 0.293264 4.07711e-10 Force max component initial, final = 0.256249 3.30863e-10 Final line search alpha, max atom move = 1 3.30863e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70749 | 0.70749 | 0.70749 | 0.0 | 86.79 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 2.22 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 2.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.06636 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 373076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373076 -408.59236 -408.59236 174.43569 -157.50794 129.53807 551.27694 -408.59236 0 373100 -408.59359 -408.59359 5.3272741 33.529676 11.488087 -29.035941 -408.59359 0 373200 -408.59374 -408.59374 0.3243102 -0.72091121 -0.47709041 2.1709322 -408.59374 0 373300 -408.59374 -408.59374 -0.15858176 -0.19581463 -0.12510191 -0.15482873 -408.59374 0 373400 -408.59374 -408.59374 -0.18661374 -0.20242383 -0.1310467 -0.22637067 -408.59374 0 373500 -408.59374 -408.59374 0.0025823249 0.034179118 0.035701035 -0.062133178 -408.59374 0 373600 -408.59374 -408.59374 0.0015349338 0.0010888295 0.0036726846 -0.0001567126 -408.59374 0 373700 -408.59374 -408.59374 2.4045331e-05 -2.3756758e-06 7.8484867e-06 6.6663183e-05 -408.59374 0 373746 -408.59374 -408.59374 2.989136e-07 -3.7001422e-07 -3.944729e-08 1.3062023e-06 -408.59374 0 Loop time of 0.830362 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.592361625 -408.593741935 -408.593741935 Force two-norm initial, final = 0.523056 2.50299e-09 Force max component initial, final = 0.471563 1.11719e-09 Final line search alpha, max atom move = 1 1.11719e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71354 | 0.71354 | 0.71354 | 0.0 | 85.93 Neigh | 0.023915 | 0.023915 | 0.023915 | 0.0 | 2.88 Comm | 0.023221 | 0.023221 | 0.023221 | 0.0 | 2.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.08 Other | | 0.06889 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 373746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373746 -408.53196 -408.53196 228.91377 -191.11128 158.07152 719.78108 -408.53196 0 373800 -408.53423 -408.53423 2.5811166 -8.5329497 5.6423089 10.633991 -408.53423 0 373900 -408.53429 -408.53429 0.62054051 -1.6789686 3.0669843 0.47360583 -408.53429 0 374000 -408.53429 -408.53429 -1.3151957 -1.1972815 -0.297724 -2.4505817 -408.53429 0 374100 -408.53429 -408.53429 3.087786e-06 -0.00010579922 6.3849006e-05 5.1213574e-05 -408.53429 0 374200 -408.53429 -408.53429 -2.9869131e-08 -1.5885624e-06 -1.2002398e-06 2.6991947e-06 -408.53429 0 374300 -408.53429 -408.53429 5.9040037e-08 1.2882931e-07 -5.8283756e-08 1.0657456e-07 -408.53429 0 374349 -408.53429 -408.53429 -2.7409384e-09 5.6262174e-10 -6.4470718e-09 -2.3383653e-09 -408.53429 0 Loop time of 0.764311 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.531959051 -408.534294012 -408.534294012 Force two-norm initial, final = 0.678329 6.93964e-12 Force max component initial, final = 0.615787 5.51606e-12 Final line search alpha, max atom move = 1 5.51606e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64198 | 0.64198 | 0.64198 | 0.0 | 83.99 Neigh | 0.035999 | 0.035999 | 0.035999 | 0.0 | 4.71 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 2.89 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.08 Other | | 0.06353 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 374349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374349 -408.46537 -408.46537 257.77088 -213.54708 171.58175 815.27797 -408.46537 0 374400 -408.46821 -408.46821 -18.760489 -7.378757 -8.0096425 -40.893069 -408.46821 0 374500 -408.4683 -408.4683 -0.2714226 -0.38068727 -0.045137086 -0.38844345 -408.4683 0 374600 -408.4683 -408.4683 -0.71218044 -0.94522773 -0.28606281 -0.90525079 -408.4683 0 374700 -408.4683 -408.4683 0.18946144 -0.044041494 0.23603044 0.37639536 -408.4683 0 374800 -408.4683 -408.4683 0.0042291766 -0.0022818039 -0.0054801829 0.020449517 -408.4683 0 374900 -408.4683 -408.4683 2.5123161e-05 -0.00055484552 0.0007555757 -0.0001253607 -408.4683 0 374922 -408.4683 -408.4683 -7.1093326e-06 -0.00010682684 0.000152601 -6.7102155e-05 -408.4683 0 Loop time of 0.698814 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.465365506 -408.4683039 -408.4683039 Force two-norm initial, final = 0.766298 2.75401e-07 Force max component initial, final = 0.697616 1.30592e-07 Final line search alpha, max atom move = 1 1.30592e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60003 | 0.60003 | 0.60003 | 0.0 | 85.86 Neigh | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.90 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 2.80 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05826 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 374922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374922 -408.39814 -408.39814 266.84634 -211.34431 171.63552 840.24781 -408.39814 0 374954 -408.401 -408.401 29.118833 175.4777 98.072923 -186.19412 -408.401 0 Loop time of 0.0693271 on 1 procs for 32 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.398140934 -408.401001044 -408.401001044 Force two-norm initial, final = 0.786762 0.235303 Force max component initial, final = 0.719137 0.159308 Final line search alpha, max atom move = 1.97961e-07 3.15368e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053724 | 0.053724 | 0.053724 | 0.0 | 77.49 Neigh | 0.0080075 | 0.0080075 | 0.0080075 | 0.0 | 11.55 Comm | 0.0023153 | 0.0023153 | 0.0023153 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.08 Other | | 0.005224 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 374954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374954 -408.33438 -408.33438 287.08537 -25.836271 259.32869 627.76369 -408.33438 0 375000 -408.33719 -408.33719 8.8667619 11.231829 -21.196116 36.564574 -408.33719 0 375100 -408.33757 -408.33757 -0.081941172 1.5787857 -1.8641309 0.03952175 -408.33757 0 375200 -408.33757 -408.33757 0.39473463 0.22621567 0.63354715 0.32444108 -408.33757 0 375300 -408.33757 -408.33757 0.15878162 1.1567761 -0.15129442 -0.52913679 -408.33757 0 375400 -408.33757 -408.33757 -0.10756917 0.16209404 -0.15935359 -0.32544794 -408.33757 0 375500 -408.33757 -408.33757 -0.013896411 -0.012700382 -0.020876772 -0.0081120809 -408.33757 0 375531 -408.33757 -408.33757 0.00083679669 -0.00018198082 0.0016237285 0.0010686424 -408.33757 0 Loop time of 0.717744 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.334375143 -408.337574152 -408.337574152 Force two-norm initial, final = 0.614257 3.92207e-06 Force max component initial, final = 0.537391 1.39015e-06 Final line search alpha, max atom move = 1 1.39015e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59628 | 0.59628 | 0.59628 | 0.0 | 83.08 Neigh | 0.04189 | 0.04189 | 0.04189 | 0.0 | 5.84 Comm | 0.021164 | 0.021164 | 0.021164 | 0.0 | 2.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.05768 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375531 -408.27984 -408.27984 225.56607 -176.149 137.65534 715.19186 -408.27984 0 375600 -408.28196 -408.28196 26.299778 15.262521 31.163659 32.473154 -408.28196 0 375700 -408.28201 -408.28201 -2.9744682 -7.1700889 -3.7189788 1.9656629 -408.28201 0 375800 -408.28201 -408.28201 -0.51040564 -1.538557 0.90704152 -0.89970144 -408.28201 0 375900 -408.28201 -408.28201 0.020501087 0.054478872 0.037327011 -0.030302622 -408.28201 0 376000 -408.28201 -408.28201 0.0018153984 0.0087447835 -0.0025577978 -0.00074079058 -408.28201 0 376100 -408.28201 -408.28201 6.7411584e-05 -0.0003411773 0.00023328298 0.00031012907 -408.28201 0 376200 -408.28201 -408.28201 9.4037767e-06 9.3411212e-05 -7.4275528e-06 -5.7772329e-05 -408.28201 0 376247 -408.28201 -408.28201 -1.3861534e-06 7.708374e-06 -8.1679874e-06 -3.6988466e-06 -408.28201 0 Loop time of 0.85799 on 1 procs for 716 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.279838817 -408.282009666 -408.282009666 Force two-norm initial, final = 0.666977 1.9598e-08 Force max component initial, final = 0.612386 6.99486e-09 Final line search alpha, max atom move = 1 6.99486e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72869 | 0.72869 | 0.72869 | 0.0 | 84.93 Neigh | 0.034103 | 0.034103 | 0.034103 | 0.0 | 3.97 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 2.86 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.08 Other | | 0.06985 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 376247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376247 -408.23422 -408.23422 190.03267 -141.11517 115.28692 595.92626 -408.23422 0 376300 -408.23568 -408.23568 -3.993555 -13.007779 -4.3464424 5.3735564 -408.23568 0 376400 -408.23572 -408.23572 -2.521275 -5.6016378 3.6082124 -5.5703997 -408.23572 0 376500 -408.23573 -408.23573 -0.17801286 -0.99158622 0.59273959 -0.13519195 -408.23573 0 376600 -408.23573 -408.23573 0.1354456 1.126486 -1.5533368 0.83318755 -408.23573 0 376700 -408.23573 -408.23573 -0.3273581 -0.46563269 -0.28448398 -0.23195761 -408.23573 0 376800 -408.23573 -408.23573 -0.0060276911 -0.0034363054 -0.0073679676 -0.0072788003 -408.23573 0 376823 -408.23573 -408.23573 0.0084547855 0.0036002447 0.020809737 0.00095437438 -408.23573 0 Loop time of 0.696664 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.23422416 -408.235725766 -408.235725766 Force two-norm initial, final = 0.554548 1.89411e-05 Force max component initial, final = 0.510369 1.78244e-05 Final line search alpha, max atom move = 1 1.78244e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5991 | 0.5991 | 0.5991 | 0.0 | 86.00 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.78 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 2.83 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.08 Other | | 0.05782 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 376823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376823 -408.19989 -408.19989 143.91142 -108.2645 86.972608 453.02616 -408.19989 0 376900 -408.20075 -408.20075 26.781826 11.133958 37.793792 31.417729 -408.20075 0 377000 -408.20075 -408.20075 4.0972918 5.241301 2.3694455 4.681129 -408.20075 0 377100 -408.20076 -408.20076 -0.58270599 -0.014290089 -0.65226517 -1.0815627 -408.20076 0 377200 -408.20076 -408.20076 -0.060618889 0.2745149 -0.44340199 -0.012969578 -408.20076 0 377300 -408.20076 -408.20076 -0.013150154 -0.0041758723 -0.013369667 -0.021904924 -408.20076 0 377314 -408.20076 -408.20076 -0.0001040848 -0.0023559034 -0.0021236056 0.0041672546 -408.20076 0 Loop time of 0.574503 on 1 procs for 491 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 = -408.19988808 -408.200756277 -408.200756277 Force two-norm initial, final = 0.421517 9.71663e-06 Force max component initial, final = 0.388054 3.56939e-06 Final line search alpha, max atom move = 1 3.56939e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49261 | 0.49261 | 0.49261 | 0.0 | 85.75 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.24 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 2.82 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.08 Other | | 0.04654 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 377314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377314 -408.178 -408.178 91.068009 -70.496488 56.701456 286.99906 -408.178 0 377331 -408.17831 -408.17831 -102.3306 -91.943673 -201.53022 -13.517906 -408.17831 0 Loop time of 0.051775 on 1 procs for 17 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.177998523 -408.178305623 -408.178305623 Force two-norm initial, final = 0.268183 0.190376 Force max component initial, final = 0.245872 0.172656 Final line search alpha, max atom move = 2.25278e-07 3.88956e-08 Iterations, force evaluations = 17 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040345 | 0.040345 | 0.040345 | 0.0 | 77.92 Neigh | 0.0060503 | 0.0060503 | 0.0060503 | 0.0 | 11.69 Comm | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003706 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 377331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377331 -408.1677 -408.1677 -58.929056 -122.86911 -175.49899 121.58093 -408.1677 0 377335 -408.16791 -408.16791 17.432363 32.356891 61.223709 -41.283511 -408.16791 0 Loop time of 0.027437 on 1 procs for 4 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.167702095 -408.167913251 -408.167913251 Force two-norm initial, final = 0.214661 0.0781048 Force max component initial, final = 0.150373 0.0524626 Final line search alpha, max atom move = 1.11828e-06 5.8668e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023029 | 0.023029 | 0.023029 | 0.0 | 83.93 Neigh | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 5.41 Comm | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.07 Other | | 0.00211 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 377335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377335 -408.17003 -408.17003 9.6060715 42.240411 57.318095 -70.740291 -408.17003 0 377400 -408.17017 -408.17017 10.413675 19.009046 18.177972 -5.9459935 -408.17017 0 377500 -408.17018 -408.17018 1.0392347 0.33421575 1.0720153 1.7114731 -408.17018 0 377600 -408.17018 -408.17018 1.8354786 1.7632017 2.078881 1.6643531 -408.17018 0 377700 -408.17018 -408.17018 2.0932145 3.1761523 2.1729644 0.93052693 -408.17018 0 377800 -408.17018 -408.17018 -0.0087884614 -0.0044432814 -0.0093187612 -0.012603342 -408.17018 0 377900 -408.17018 -408.17018 6.8087148e-05 9.9316656e-05 -0.00015268379 0.00025762858 -408.17018 0 378000 -408.17018 -408.17018 -1.1019146e-07 -1.5849887e-05 3.3663304e-05 -1.8143991e-05 -408.17018 0 378100 -408.17018 -408.17018 5.1366908e-08 1.1535141e-06 9.6684909e-07 -1.9662624e-06 -408.17018 0 378200 -408.17018 -408.17018 1.0455133e-08 4.8658362e-09 6.612396e-09 1.9887166e-08 -408.17018 0 378249 -408.17018 -408.17018 -4.7352157e-09 -2.2999328e-08 -8.9179154e-10 9.6854726e-09 -408.17018 0 Loop time of 1.07738 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.170030104 -408.170177798 -408.170177798 Force two-norm initial, final = 0.0908852 2.39952e-11 Force max component initial, final = 0.0606093 1.9705e-11 Final line search alpha, max atom move = 1 1.9705e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93605 | 0.93605 | 0.93605 | 0.0 | 86.88 Neigh | 0.019723 | 0.019723 | 0.019723 | 0.0 | 1.83 Comm | 0.03005 | 0.03005 | 0.03005 | 0.0 | 2.79 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.09048 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 378249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378249 -408.18533 -408.18533 -62.292923 41.93694 -35.954437 -192.86127 -408.18533 0 378300 -408.18549 -408.18549 -7.37467 0.45097052 -10.992098 -11.582882 -408.18549 0 378400 -408.18549 -408.18549 1.4234051 1.4809208 0.11674043 2.6725541 -408.18549 0 378500 -408.18549 -408.18549 0.42940924 0.18210173 0.52379236 0.58233362 -408.18549 0 378600 -408.18549 -408.18549 0.12280893 0.083708642 0.11355388 0.17116425 -408.18549 0 378700 -408.18549 -408.18549 -0.00075892128 -9.8357056e-05 5.0005087e-05 -0.0022284119 -408.18549 0 378800 -408.18549 -408.18549 -0.00020213627 -0.00012645333 -0.00021601423 -0.00026394127 -408.18549 0 378900 -408.18549 -408.18549 -6.8611855e-08 -4.2286792e-07 -6.7082244e-08 2.841146e-07 -408.18549 0 378918 -408.18549 -408.18549 4.2910199e-08 -4.1243967e-08 -6.5302618e-08 2.3527718e-07 -408.18549 0 Loop time of 0.806465 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.185334963 -408.185494821 -408.185494821 Force two-norm initial, final = 0.178309 2.50637e-10 Force max component initial, final = 0.165244 2.01591e-10 Final line search alpha, max atom move = 1 2.01591e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69836 | 0.69836 | 0.69836 | 0.0 | 86.60 Neigh | 0.016132 | 0.016132 | 0.016132 | 0.0 | 2.00 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 2.80 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06855 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 378918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378918 -408.21232 -408.21232 -108.72424 81.938847 -65.08979 -343.02179 -408.21232 0 379000 -408.21283 -408.21283 -0.099183922 -3.5047449 -5.8380851 9.0452782 -408.21283 0 379100 -408.21284 -408.21284 -1.4452356 -0.19533821 -0.84938422 -3.2909842 -408.21284 0 379200 -408.21284 -408.21284 -0.11852325 -0.26990234 0.16989066 -0.25555806 -408.21284 0 379300 -408.21284 -408.21284 0.0044039844 0.022986012 0.0053279137 -0.015101973 -408.21284 0 379400 -408.21284 -408.21284 8.4164187e-07 -1.9402885e-05 3.2154385e-05 -1.0226574e-05 -408.21284 0 379467 -408.21284 -408.21284 -1.2063756e-07 -1.3412999e-07 -1.1295227e-07 -1.1483041e-07 -408.21284 0 Loop time of 0.641882 on 1 procs for 549 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 = -408.21231691 -408.212836822 -408.212836822 Force two-norm initial, final = 0.318916 3.24228e-10 Force max component initial, final = 0.293884 1.14895e-10 Final line search alpha, max atom move = 1 1.14895e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54173 | 0.54173 | 0.54173 | 0.0 | 84.40 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 4.59 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 2.91 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.05146 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379467 -408.25052 -408.25052 -151.08412 118.25202 -90.923379 -480.581 -408.25052 0 379500 -408.25148 -408.25148 -17.958138 -23.286415 -15.562965 -15.025034 -408.25148 0 379600 -408.25156 -408.25156 -0.41487838 0.22239431 0.13203091 -1.5990604 -408.25156 0 379700 -408.25156 -408.25156 -0.02479065 0.083607136 -0.20542572 0.047446633 -408.25156 0 379800 -408.25156 -408.25156 -0.03638551 -0.047148327 -0.058328651 -0.003679553 -408.25156 0 379900 -408.25156 -408.25156 4.6055517e-06 -0.0010671629 -0.0031028304 0.0041838099 -408.25156 0 380000 -408.25156 -408.25156 2.2244166e-06 8.869197e-05 -5.5775226e-05 -2.6243494e-05 -408.25156 0 380100 -408.25156 -408.25156 -1.6044169e-08 4.5189455e-07 -1.7468184e-07 -3.2534521e-07 -408.25156 0 380185 -408.25156 -408.25156 4.5627477e-09 -3.429718e-09 -1.0875231e-08 2.7993192e-08 -408.25156 0 Loop time of 0.810047 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.250517856 -408.251559808 -408.251559808 Force two-norm initial, final = 0.447659 2.60408e-11 Force max component initial, final = 0.411693 2.39822e-11 Final line search alpha, max atom move = 1 2.39822e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69412 | 0.69412 | 0.69412 | 0.0 | 85.69 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 3.21 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 2.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.08 Other | | 0.06613 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 380185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380185 -408.29988 -408.29988 -193.63595 142.43616 -117.125 -606.21902 -408.29988 0 380200 -408.30128 -408.30128 23.684972 10.134581 68.491693 -7.5713579 -408.30128 0 380300 -408.30155 -408.30155 -2.5724247 -2.9498332 -1.7059963 -3.0614447 -408.30155 0 380400 -408.30155 -408.30155 -0.86492782 -2.5401407 1.8484392 -1.903082 -408.30155 0 380500 -408.30155 -408.30155 -0.20597448 0.86377698 -0.32216691 -1.1595335 -408.30155 0 380600 -408.30155 -408.30155 -0.055243866 -0.087816116 -0.029760279 -0.048155202 -408.30155 0 380700 -408.30155 -408.30155 -0.0022799479 -0.0059087255 -0.00091082927 -2.0288894e-05 -408.30155 0 380800 -408.30155 -408.30155 -0.00024398123 -0.00043203368 0.00033961032 -0.00063952033 -408.30155 0 380900 -408.30155 -408.30155 6.8579202e-05 9.2957165e-05 -0.00011272637 0.00022550681 -408.30155 0 380975 -408.30155 -408.30155 -4.7095513e-09 -1.4437727e-09 2.198447e-08 -3.4669351e-08 -408.30155 0 Loop time of 0.965297 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.29987837 -408.301553109 -408.301553109 Force two-norm initial, final = 0.563752 8.13589e-11 Force max component initial, final = 0.519244 2.96979e-11 Final line search alpha, max atom move = 1 2.96979e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81677 | 0.81677 | 0.81677 | 0.0 | 84.61 Neigh | 0.039024 | 0.039024 | 0.039024 | 0.0 | 4.04 Comm | 0.027936 | 0.027936 | 0.027936 | 0.0 | 2.89 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.08 Other | | 0.08057 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 380975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380975 -408.35862 -408.35862 -227.07499 166.16959 -139.15347 -708.24109 -408.35862 0 381000 -408.36063 -408.36063 -13.946091 -94.052807 24.982358 27.232176 -408.36063 0 381100 -408.36092 -408.36092 -0.80654554 -3.1617649 4.3960746 -3.6539463 -408.36092 0 381200 -408.36092 -408.36092 0.60044574 0.36362249 0.73381294 0.7039018 -408.36092 0 381300 -408.36092 -408.36092 0.040602314 0.015515948 0.017522926 0.088768069 -408.36092 0 381400 -408.36092 -408.36092 0.001081794 0.0022175059 0.0040634379 -0.0030355618 -408.36092 0 381500 -408.36092 -408.36092 -2.4714454e-05 -9.6324847e-05 1.7227855e-05 4.9536292e-06 -408.36092 0 381600 -408.36092 -408.36092 -1.1442711e-07 -2.8964761e-06 1.6638209e-06 8.8937385e-07 -408.36092 0 381700 -408.36092 -408.36092 1.3655478e-08 2.1638203e-08 1.198172e-08 7.3465099e-09 -408.36092 0 381760 -408.36092 -408.36092 9.8631585e-11 -1.930735e-09 -1.0785373e-09 3.305167e-09 -408.36092 0 Loop time of 0.929213 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 = -408.358616866 -408.36092256 -408.36092256 Force two-norm initial, final = 0.658854 5.10186e-12 Force max component initial, final = 0.606515 2.83075e-12 Final line search alpha, max atom move = 1 2.83075e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79042 | 0.79042 | 0.79042 | 0.0 | 85.06 Neigh | 0.034374 | 0.034374 | 0.034374 | 0.0 | 3.70 Comm | 0.026931 | 0.026931 | 0.026931 | 0.0 | 2.90 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.07655 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 381760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381760 -408.42318 -408.42318 -243.08511 187.81607 -152.94282 -764.12859 -408.42318 0 381800 -408.42576 -408.42576 -152.49905 -157.65991 -172.9986 -126.83863 -408.42576 0 381900 -408.42593 -408.42593 6.0959001 8.6444909 2.6226863 7.020523 -408.42593 0 382000 -408.42593 -408.42593 0.64027784 -1.5521496 1.1921483 2.2808348 -408.42593 0 382100 -408.42593 -408.42593 0.42410545 0.25078219 0.014947058 1.0065871 -408.42593 0 382200 -408.42593 -408.42593 -0.0066509225 -0.0066531436 -0.033862081 0.020562457 -408.42593 0 382300 -408.42593 -408.42593 -0.00067983477 -0.00055479513 -0.00062685652 -0.00085785265 -408.42593 0 382400 -408.42593 -408.42593 5.0748642e-06 6.1761646e-06 1.1521786e-05 -2.4733577e-06 -408.42593 0 382500 -408.42593 -408.42593 1.026278e-06 7.4665641e-07 8.2702925e-07 1.5051483e-06 -408.42593 0 382583 -408.42593 -408.42593 -1.2482816e-07 -1.0093313e-07 -1.3927133e-07 -1.3428002e-07 -408.42593 0 Loop time of 0.983069 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.423181541 -408.425934265 -408.425934265 Force two-norm initial, final = 0.713515 1.87106e-10 Force max component initial, final = 0.654233 1.19225e-10 Final line search alpha, max atom move = 1 1.19225e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83464 | 0.83464 | 0.83464 | 0.0 | 84.90 Neigh | 0.038953 | 0.038953 | 0.038953 | 0.0 | 3.96 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 2.88 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.0802 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382583 -408.49051 -408.49051 -248.92918 192.46773 -160.11623 -779.13904 -408.49051 0 382600 -408.49296 -408.49296 -112.76067 -48.702943 -205.65872 -83.920329 -408.49296 0 382700 -408.49397 -408.49397 -2.9348236 19.382135 -16.265787 -11.920819 -408.49397 0 382800 -408.494 -408.494 0.007393888 -0.31896796 1.1088635 -0.76771391 -408.494 0 382900 -408.494 -408.494 1.7135093 0.71857626 2.275096 2.1468555 -408.494 0 383000 -408.494 -408.494 0.19290949 0.23111592 0.19709558 0.15051696 -408.494 0 383051 -408.494 -408.494 -0.00013847125 0.00022861777 -0.00035049081 -0.00029354072 -408.494 0 Loop time of 0.628081 on 1 procs for 468 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 = -408.490506372 -408.493996462 -408.493996462 Force two-norm initial, final = 0.728745 2.0955e-06 Force max component initial, final = 0.666933 3.54679e-07 Final line search alpha, max atom move = 1 3.54679e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49641 | 0.49641 | 0.49641 | 0.0 | 79.04 Neigh | 0.062762 | 0.062762 | 0.062762 | 0.0 | 9.99 Comm | 0.019368 | 0.019368 | 0.019368 | 0.0 | 3.08 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.08 Other | | 0.04892 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 383051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383051 -408.55571 -408.55571 -233.92146 190.21715 -156.41917 -735.56236 -408.55571 0 383100 -408.55823 -408.55823 12.338317 24.067934 11.522849 1.4241674 -408.55823 0 383200 -408.55834 -408.55834 4.9730777 -0.63844001 6.8953628 8.6623102 -408.55834 0 383300 -408.55835 -408.55835 -0.077962484 0.0040027974 -0.13246965 -0.1054206 -408.55835 0 383400 -408.55835 -408.55835 -0.24848888 -0.63290403 0.064308401 -0.176871 -408.55835 0 383500 -408.55835 -408.55835 3.7124431e-05 -0.00055808045 -0.0016247795 0.0022942333 -408.55835 0 383600 -408.55835 -408.55835 -5.4019059e-07 -7.7706912e-06 2.1039344e-06 4.046185e-06 -408.55835 0 383700 -408.55835 -408.55835 -1.9367424e-08 -2.5906093e-08 -4.2024432e-08 9.8282523e-09 -408.55835 0 383756 -408.55835 -408.55835 2.429788e-08 2.0484431e-08 2.9859031e-08 2.2550179e-08 -408.55835 0 Loop time of 0.843366 on 1 procs for 705 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 = -408.555712362 -408.558345435 -408.558345435 Force two-norm initial, final = 0.690884 3.66028e-11 Force max component initial, final = 0.629487 2.55505e-11 Final line search alpha, max atom move = 1 2.55505e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70975 | 0.70975 | 0.70975 | 0.0 | 84.16 Neigh | 0.040306 | 0.040306 | 0.040306 | 0.0 | 4.78 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 2.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.06809 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383756 -408.61141 -408.61141 -198.17509 169.62271 -140.36722 -623.78077 -408.61141 0 383800 -408.61319 -408.61319 25.230917 89.145647 -12.508481 -0.94441318 -408.61319 0 383900 -408.61332 -408.61332 0.97119144 -17.129534 3.1849476 16.858161 -408.61332 0 384000 -408.61332 -408.61332 -2.2998425 -2.3933057 -2.4932223 -2.0129996 -408.61332 0 384100 -408.61332 -408.61332 -0.045256902 1.1457069 -0.22373216 -1.0577454 -408.61332 0 384200 -408.61332 -408.61332 -0.01136297 0.024405807 -0.087026865 0.028532149 -408.61332 0 384291 -408.61332 -408.61332 0.00017440481 -8.6068365e-05 -0.0016374732 0.002246756 -408.61332 0 Loop time of 0.651373 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.611406582 -408.613322693 -408.613322693 Force two-norm initial, final = 0.589241 2.41413e-06 Force max component initial, final = 0.533716 1.92263e-06 Final line search alpha, max atom move = 1 1.92263e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54129 | 0.54129 | 0.54129 | 0.0 | 83.10 Neigh | 0.03705 | 0.03705 | 0.03705 | 0.0 | 5.69 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 2.98 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.05301 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 384291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384291 -408.65125 -408.65125 -139.79744 132.22741 -110.66743 -440.9523 -408.65125 0 384300 -408.65193 -408.65193 112.12426 160.24897 96.513445 79.610355 -408.65193 0 384400 -408.65221 -408.65221 -0.42725191 4.002645 4.1420976 -9.4264984 -408.65221 0 384500 -408.65222 -408.65222 -0.27335988 -0.82345953 1.0453921 -1.0420122 -408.65222 0 384600 -408.65222 -408.65222 -1.2061615 -0.56790582 -1.5400531 -1.5105256 -408.65222 0 384700 -408.65222 -408.65222 0.0099026645 0.0089318626 0.0033741687 0.017401962 -408.65222 0 384800 -408.65222 -408.65222 -0.0018404964 -0.0037137094 -0.0015346286 -0.00027315118 -408.65222 0 384900 -408.65222 -408.65222 9.8980189e-06 2.3890155e-05 -3.0008173e-05 3.5812075e-05 -408.65222 0 385000 -408.65222 -408.65222 9.4069864e-08 7.2163154e-08 1.1847486e-07 9.1571576e-08 -408.65222 0 385100 -408.65222 -408.65222 -1.9157421e-09 -9.0325626e-10 -4.0434292e-09 -8.0054076e-10 -408.65222 0 385124 -408.65222 -408.65222 -5.5282858e-09 -6.0108369e-09 -5.5694261e-09 -5.0045945e-09 -408.65222 0 Loop time of 0.981609 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.651253612 -408.652218406 -408.652218406 Force two-norm initial, final = 0.421566 9.48109e-12 Force max component initial, final = 0.377221 5.14051e-12 Final line search alpha, max atom move = 1 5.14051e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82905 | 0.82905 | 0.82905 | 0.0 | 84.46 Neigh | 0.043316 | 0.043316 | 0.043316 | 0.0 | 4.41 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 2.91 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.07972 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 385124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385124 -408.669 -408.669 -60.615302 81.660406 -67.722425 -195.78389 -408.669 0 385200 -408.66919 -408.66919 -2.3935607 -2.2477466 -0.8920991 -4.0408363 -408.66919 0 385300 -408.6692 -408.6692 0.036676226 0.26145867 -0.43061566 0.27918566 -408.6692 0 385400 -408.6692 -408.6692 0.70256548 0.84799496 0.49703414 0.76266732 -408.6692 0 385500 -408.6692 -408.6692 -0.04567466 -0.11747467 0.023310969 -0.042860275 -408.6692 0 385560 -408.6692 -408.6692 -0.00038724585 -0.0028294845 -1.4448294e-05 0.0016821952 -408.6692 0 Loop time of 0.520724 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.669003233 -408.669196014 -408.669196014 Force two-norm initial, final = 0.197543 7.02204e-06 Force max component initial, final = 0.167468 2.41988e-06 Final line search alpha, max atom move = 1 2.41988e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43824 | 0.43824 | 0.43824 | 0.0 | 84.16 Neigh | 0.024204 | 0.024204 | 0.024204 | 0.0 | 4.65 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 2.95 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.10 Other | | 0.04233 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385560 -408.66167 -408.66167 27.594156 16.41638 -19.465054 85.831141 -408.66167 0 385600 -408.6617 -408.6617 -2.0917238 0.91633722 -6.6944404 -0.49706827 -408.6617 0 385700 -408.6617 -408.6617 -0.78192488 0.91160252 -2.8252838 -0.43209334 -408.6617 0 385800 -408.6617 -408.6617 -0.41326484 -1.2209239 -1.0158489 0.99697833 -408.6617 0 385900 -408.6617 -408.6617 -0.27925413 -0.54985915 0.2466456 -0.53454884 -408.6617 0 386000 -408.6617 -408.6617 -0.017511228 -0.030730203 -0.0030228774 -0.018780603 -408.6617 0 386100 -408.6617 -408.6617 -4.6984111e-05 -0.00010387345 -6.7354763e-05 3.027588e-05 -408.6617 0 386200 -408.6617 -408.6617 -1.1665859e-06 8.2172513e-06 -5.4185713e-06 -6.2984376e-06 -408.6617 0 386267 -408.6617 -408.6617 5.0929964e-09 -1.5006906e-07 -1.6318456e-07 3.2853262e-07 -408.6617 0 Loop time of 0.823374 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.661670113 -408.661704731 -408.661704731 Force two-norm initial, final = 0.0798641 4.0397e-10 Force max component initial, final = 0.0734139 2.80998e-10 Final line search alpha, max atom move = 1 2.80998e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72419 | 0.72419 | 0.72419 | 0.0 | 87.95 Neigh | 0.0055432 | 0.0055432 | 0.0055432 | 0.0 | 0.67 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 2.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.09 Other | | 0.07005 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 386267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386267 -408.62934 -408.62934 118.5558 -51.908899 35.476429 372.09988 -408.62934 0 386300 -408.62994 -408.62994 0.075848496 -5.5889979 -12.815042 18.631585 -408.62994 0 386400 -408.62998 -408.62998 -0.74376298 -1.7479876 -1.3676377 0.88433642 -408.62998 0 386500 -408.62998 -408.62998 0.092918182 0.15577447 0.19644798 -0.073467903 -408.62998 0 386600 -408.62998 -408.62998 0.013345608 0.0086823262 0.0094699755 0.021884523 -408.62998 0 386700 -408.62998 -408.62998 0.0012069509 -0.025674649 0.020524168 0.0087713339 -408.62998 0 386800 -408.62998 -408.62998 0.00031402418 0.00022716668 0.00053803909 0.00017686676 -408.62998 0 386837 -408.62998 -408.62998 -2.346925e-05 -7.1549076e-06 2.9310224e-06 -6.6183866e-05 -408.62998 0 Loop time of 0.676685 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.629341367 -408.629983531 -408.629983531 Force two-norm initial, final = 0.337459 6.21875e-08 Force max component initial, final = 0.318275 5.66053e-08 Final line search alpha, max atom move = 1 5.66053e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57868 | 0.57868 | 0.57868 | 0.0 | 85.52 Neigh | 0.021506 | 0.021506 | 0.021506 | 0.0 | 3.18 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.89 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.08 Other | | 0.05623 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 386837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386837 -408.5767 -408.5767 195.4582 -109.32808 78.93282 616.76986 -408.5767 0 386846 -408.57752 -408.57752 -64.252976 -125.2331 50.069364 -117.59519 -408.57752 0 Loop time of 0.040025 on 1 procs for 9 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.576701363 -408.577523392 -408.577523392 Force two-norm initial, final = 0.564271 0.168732 Force max component initial, final = 0.527602 0.107162 Final line search alpha, max atom move = 3.57799e-07 3.83424e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032732 | 0.032732 | 0.032732 | 0.0 | 81.78 Neigh | 0.0028319 | 0.0028319 | 0.0028319 | 0.0 | 7.08 Comm | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.003207 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 386846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386846 -408.50855 -408.50855 191.09996 -280.71308 164.24107 689.7719 -408.50855 0 386900 -408.51236 -408.51236 -17.102569 -13.106231 -25.909714 -12.291763 -408.51236 0 386941 -408.51251 -408.51251 -5.7709045 -7.0318465 27.29795 -37.578817 -408.51251 0 Loop time of 0.165061 on 1 procs for 95 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.508545638 -408.512507944 -408.512507944 Force two-norm initial, final = 0.67906 0.0429166 Force max component initial, final = 0.59017 0.032147 Final line search alpha, max atom move = 5.84334e-06 1.87846e-07 Iterations, force evaluations = 95 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11689 | 0.11689 | 0.11689 | 0.0 | 70.82 Neigh | 0.030635 | 0.030635 | 0.030635 | 0.0 | 18.56 Comm | 0.0058653 | 0.0058653 | 0.0058653 | 0.0 | 3.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.06 Other | | 0.01155 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 386941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386941 -408.43615 -408.43615 281.72347 -184.77417 161.73545 868.20913 -408.43615 0 387000 -408.43968 -408.43968 -58.90255 -19.112472 -56.638333 -100.95684 -408.43968 0 387100 -408.43992 -408.43992 3.9892112 3.3335929 2.9024237 5.731617 -408.43992 0 387200 -408.43992 -408.43992 0.38234626 0.33276771 0.36806385 0.44620721 -408.43992 0 387300 -408.43993 -408.43993 0.072993414 0.52129352 -0.74617277 0.44385949 -408.43993 0 387400 -408.43993 -408.43993 0.0010723784 0.004731247 -0.00090145143 -0.00061266033 -408.43993 0 387500 -408.43993 -408.43993 8.741021e-05 9.6609533e-05 0.0002456884 -8.0067308e-05 -408.43993 0 387599 -408.43993 -408.43993 -3.4496505e-05 -0.00012249007 -5.0671911e-05 6.9672467e-05 -408.43993 0 Loop time of 0.769973 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.436154541 -408.439925392 -408.439925392 Force two-norm initial, final = 0.805181 1.28871e-07 Force max component initial, final = 0.742964 1.04871e-07 Final line search alpha, max atom move = 1 1.04871e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64158 | 0.64158 | 0.64158 | 0.0 | 83.33 Neigh | 0.045066 | 0.045066 | 0.045066 | 0.0 | 5.85 Comm | 0.022382 | 0.022382 | 0.022382 | 0.0 | 2.91 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.08 Other | | 0.06019 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 387599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387599 -408.401 -408.401 149.92925 46.155093 -65.161818 468.79448 -408.401 0 387600 -408.40105 -408.40105 -157.66153 -174.25425 -221.61563 -77.114716 -408.40105 0 387700 -408.40196 -408.40196 0.061103869 -3.1356047 5.4594778 -2.1405615 -408.40196 0 387800 -408.40197 -408.40197 0.48007321 0.6190171 1.911364 -1.0901614 -408.40197 0 387900 -408.40197 -408.40197 0.23515584 0.083030937 0.42611032 0.19632627 -408.40197 0 388000 -408.40197 -408.40197 0.04178674 0.062175484 0.0035755377 0.059609198 -408.40197 0 388100 -408.40197 -408.40197 0.00063596351 0.00079555949 0.0007615938 0.00035073723 -408.40197 0 388200 -408.40197 -408.40197 2.5586578e-06 4.7207312e-05 4.2295603e-06 -4.3760899e-05 -408.40197 0 388300 -408.40197 -408.40197 8.3792517e-06 6.7065736e-06 1.1322612e-05 7.1085694e-06 -408.40197 0 388400 -408.40197 -408.40197 -1.1644709e-08 -2.138341e-08 -1.0312346e-08 -3.2383721e-09 -408.40197 0 388415 -408.40197 -408.40197 -5.1721182e-09 -5.3709434e-09 -4.897539e-09 -5.2478721e-09 -408.40197 0 Loop time of 0.960102 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.401002099 -408.401965702 -408.401965702 Force two-norm initial, final = 0.424702 9.15055e-12 Force max component initial, final = 0.401263 4.59787e-12 Final line search alpha, max atom move = 1 4.59787e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82438 | 0.82438 | 0.82438 | 0.0 | 85.86 Neigh | 0.027569 | 0.027569 | 0.027569 | 0.0 | 2.87 Comm | 0.027224 | 0.027224 | 0.027224 | 0.0 | 2.84 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.07999 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 388415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388415 -408.32115 -408.32115 310.59857 -176.30808 123.01401 985.08978 -408.32115 0 388500 -408.32519 -408.32519 -20.567573 -19.364902 -23.686644 -18.651175 -408.32519 0 388600 -408.32525 -408.32525 -0.63741855 -0.83287775 -1.2795822 0.2002043 -408.32525 0 388700 -408.32526 -408.32526 0.72987908 1.9590008 0.85632434 -0.62568793 -408.32526 0 388800 -408.32526 -408.32526 -0.038588715 -0.068455028 -0.082659622 0.035348504 -408.32526 0 388900 -408.32526 -408.32526 0.10818352 0.034498614 0.22553819 0.064513751 -408.32526 0 389000 -408.32526 -408.32526 0.069711086 0.18160553 0.13282958 -0.10530185 -408.32526 0 389100 -408.32526 -408.32526 0.034546163 0.017327832 0.030707686 0.055602971 -408.32526 0 389200 -408.32526 -408.32526 -4.4836319e-06 -0.00012939336 0.00012934391 -1.340145e-05 -408.32526 0 389300 -408.32526 -408.32526 -2.3702281e-08 -4.35609e-08 -4.0267544e-08 1.2721602e-08 -408.32526 0 389370 -408.32526 -408.32526 -9.31374e-08 -1.3279795e-07 -4.6279307e-08 -1.0033494e-07 -408.32526 0 Loop time of 1.12304 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.321154998 -408.325255428 -408.325255428 Force two-norm initial, final = 0.899544 1.48806e-10 Force max component initial, final = 0.843294 1.13739e-10 Final line search alpha, max atom move = 1 1.13739e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96495 | 0.96495 | 0.96495 | 0.0 | 85.92 Neigh | 0.031975 | 0.031975 | 0.031975 | 0.0 | 2.85 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 2.82 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.09328 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389370 -408.24987 -408.24987 295.01328 -169.53134 121.03238 933.53879 -408.24987 0 389386 -408.25291 -408.25291 -95.326925 -178.67238 175.88938 -283.19778 -408.25291 0 Loop time of 0.0462358 on 1 procs for 16 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.249872757 -408.252910843 -408.252910843 Force two-norm initial, final = 0.852777 0.325622 Force max component initial, final = 0.799382 0.242442 Final line search alpha, max atom move = 9.58628e-08 2.32412e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036038 | 0.036038 | 0.036038 | 0.0 | 77.94 Neigh | 0.0052578 | 0.0052578 | 0.0052578 | 0.0 | 11.37 Comm | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.08 Other | | 0.003455 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389386 -408.18462 -408.18462 175.78015 -339.92596 289.14186 578.12456 -408.18462 0 389400 -408.1882 -408.1882 252.51982 793.98736 -92.577503 56.149609 -408.1882 0 389500 -408.1896 -408.1896 5.3816957 8.2289068 2.8249185 5.0912619 -408.1896 0 389600 -408.18964 -408.18964 -1.5245373 -5.4417826 5.3965382 -4.5283673 -408.18964 0 389700 -408.18964 -408.18964 -0.25709608 1.0041666 0.77625421 -2.5517091 -408.18964 0 389800 -408.18964 -408.18964 -0.00011854288 -0.00041659786 -0.00096984895 0.0010308182 -408.18964 0 389900 -408.18964 -408.18964 -0.00038402676 -0.00047685071 -5.3870648e-05 -0.00062135893 -408.18964 0 390000 -408.18964 -408.18964 -9.3720454e-08 1.2640925e-07 1.5486057e-06 -1.9561763e-06 -408.18964 0 390100 -408.18964 -408.18964 -1.3155009e-07 -7.3794315e-09 -1.7230564e-07 -2.1496519e-07 -408.18964 0 390132 -408.18964 -408.18964 -1.9954264e-08 2.3809456e-08 -7.2987501e-08 -1.0684748e-08 -408.18964 0 Loop time of 0.932527 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.184615709 -408.189643543 -408.189643543 Force two-norm initial, final = 0.667413 6.71102e-11 Force max component initial, final = 0.495204 6.25143e-11 Final line search alpha, max atom move = 1 6.25143e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78033 | 0.78033 | 0.78033 | 0.0 | 83.68 Neigh | 0.047228 | 0.047228 | 0.047228 | 0.0 | 5.06 Comm | 0.027147 | 0.027147 | 0.027147 | 0.0 | 2.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.08 Other | | 0.07685 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390132 -408.13435 -408.13435 223.30467 -130.7872 94.78244 705.91876 -408.13435 0 390200 -408.13639 -408.13639 -3.4846086 -0.036372804 7.8644791 -18.281932 -408.13639 0 390300 -408.13641 -408.13641 -0.090274462 -0.10482896 -0.015371047 -0.15062338 -408.13641 0 390400 -408.13641 -408.13641 -1.0577908 -1.4002686 -1.2788653 -0.49423838 -408.13641 0 390417 -408.13641 -408.13641 -0.019780777 -0.083203802 0.033999905 -0.010138435 -408.13641 0 Loop time of 0.313921 on 1 procs for 285 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 = -408.134351293 -408.13640899 -408.13640899 Force two-norm initial, final = 0.644952 0.000115604 Force max component initial, final = 0.604786 7.13079e-05 Final line search alpha, max atom move = 1 7.13079e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2671 | 0.2671 | 0.2671 | 0.0 | 85.09 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 4.26 Comm | 0.0089259 | 0.0089259 | 0.0089259 | 0.0 | 2.84 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.08 Other | | 0.02422 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 390417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390417 -408.09359 -408.09359 174.8436 -105.86296 75.316732 555.07702 -408.09359 0 390500 -408.09485 -408.09485 -1.7622639 7.4452714 -14.791614 2.0595511 -408.09485 0 390600 -408.09486 -408.09486 0.13673571 3.4790497 -5.5870955 2.5182529 -408.09486 0 390700 -408.09486 -408.09486 0.080139269 -0.14117764 0.26588297 0.11571247 -408.09486 0 390800 -408.09486 -408.09486 -0.00011646277 -3.8376929e-05 -0.0001069033 -0.0002041081 -408.09486 0 390900 -408.09486 -408.09486 -6.3267875e-07 -4.8789193e-06 7.7408617e-06 -4.7599787e-06 -408.09486 0 390946 -408.09486 -408.09486 1.0480748e-07 5.7295485e-08 1.5458306e-07 1.0254388e-07 -408.09486 0 Loop time of 0.64723 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 = -408.093589815 -408.094863222 -408.094863222 Force two-norm initial, final = 0.507495 1.67033e-10 Force max component initial, final = 0.475657 1.32484e-10 Final line search alpha, max atom move = 1 1.32484e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54596 | 0.54596 | 0.54596 | 0.0 | 84.35 Neigh | 0.028976 | 0.028976 | 0.028976 | 0.0 | 4.48 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 2.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.08 Other | | 0.05298 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390946 -408.06487 -408.06487 123.84322 -74.488147 53.615635 392.40218 -408.06487 0 391000 -408.0655 -408.0655 9.1921183 14.938627 8.3904487 4.2472792 -408.0655 0 391100 -408.06551 -408.06551 0.97979079 -0.41499665 0.71569872 2.6386703 -408.06551 0 391200 -408.06551 -408.06551 0.44313756 0.29864394 0.6080594 0.42270935 -408.06551 0 391300 -408.06551 -408.06551 -0.025499213 -0.025920695 -0.025158677 -0.025418266 -408.06551 0 391400 -408.06551 -408.06551 4.4428807e-06 -5.3925464e-06 1.3311507e-05 5.4096813e-06 -408.06551 0 391500 -408.06551 -408.06551 7.5301242e-10 -2.9770719e-09 -4.1080851e-09 9.3441942e-09 -408.06551 0 391509 -408.06551 -408.06551 -1.2203739e-08 -8.1012588e-09 -2.237337e-08 -6.1365882e-09 -408.06551 0 Loop time of 0.636589 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.064872641 -408.065511485 -408.065511485 Force two-norm initial, final = 0.358647 2.96985e-11 Force max component initial, final = 0.336315 1.91774e-11 Final line search alpha, max atom move = 1 1.91774e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54859 | 0.54859 | 0.54859 | 0.0 | 86.18 Neigh | 0.01654 | 0.01654 | 0.01654 | 0.0 | 2.60 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 2.83 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.05271 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 391509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391509 -408.04835 -408.04835 71.947588 -40.436074 32.336637 223.9422 -408.04835 0 391600 -408.04855 -408.04855 1.6219038 -2.5391235 6.500986 0.90384882 -408.04855 0 391700 -408.04855 -408.04855 0.49684136 1.2008882 -0.37229848 0.6619344 -408.04855 0 391800 -408.04855 -408.04855 0.1648079 -0.054688168 0.34979884 0.19931304 -408.04855 0 391900 -408.04855 -408.04855 -0.036063667 -0.039346831 -0.044436483 -0.024407686 -408.04855 0 392000 -408.04855 -408.04855 -7.1912836e-06 -6.7817352e-07 -1.0850733e-06 -1.9810604e-05 -408.04855 0 392100 -408.04855 -408.04855 -6.9507061e-08 -3.1539113e-07 -8.5925396e-08 1.9279534e-07 -408.04855 0 392152 -408.04855 -408.04855 1.9070695e-08 2.6347013e-08 1.7871671e-08 1.2993401e-08 -408.04855 0 Loop time of 0.716863 on 1 procs for 643 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 = -408.048345517 -408.048554817 -408.048554817 Force two-norm initial, final = 0.20452 4.03474e-11 Force max component initial, final = 0.191958 2.25864e-11 Final line search alpha, max atom move = 1 2.25864e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 86.39 Neigh | 0.017126 | 0.017126 | 0.017126 | 0.0 | 2.39 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 2.84 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.05937 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392152 -408.04531 -408.04531 12.210604 -9.9785173 4.3573824 42.252947 -408.04531 0 392195 -408.04532 -408.04532 2.0848726 3.4907123 0.058853347 2.7050522 -408.04532 0 Loop time of 0.07073 on 1 procs for 43 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.045311422 -408.045320733 -408.045320733 Force two-norm initial, final = 0.0394177 0.00414677 Force max component initial, final = 0.0362208 0.00299243 Final line search alpha, max atom move = 0.000488281 1.46115e-06 Iterations, force evaluations = 43 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059791 | 0.059791 | 0.059791 | 0.0 | 84.53 Neigh | 0.003556 | 0.003556 | 0.003556 | 0.0 | 5.03 Comm | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.09 Other | | 0.005308 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392195 -408.05388 -408.05388 -33.006767 27.289357 -13.148822 -113.16084 -408.05388 0 392200 -408.05392 -408.05392 -13.774332 -30.287202 78.329737 -89.365532 -408.05392 0 392300 -408.05394 -408.05394 -0.59042759 -5.0679783 -1.1585195 4.455215 -408.05394 0 392400 -408.05394 -408.05394 0.023935213 0.29578247 -0.15090617 -0.073070666 -408.05394 0 392500 -408.05394 -408.05394 -0.0028146501 -0.017281361 0.0041854923 0.0046519181 -408.05394 0 392574 -408.05394 -408.05394 2.363873e-06 -2.8475279e-05 1.470112e-05 2.0865778e-05 -408.05394 0 Loop time of 0.434343 on 1 procs for 379 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 = -408.053879729 -408.053939265 -408.053939265 Force two-norm initial, final = 0.104709 3.78699e-07 Force max component initial, final = 0.0970069 8.14391e-08 Final line search alpha, max atom move = 1 8.14391e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37569 | 0.37569 | 0.37569 | 0.0 | 86.50 Neigh | 0.0098345 | 0.0098345 | 0.0098345 | 0.0 | 2.26 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 2.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.0362 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 392574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392574 -408.07537 -408.07537 -89.5874 51.090597 -38.756711 -281.09609 -408.07537 0 392600 -408.07567 -408.07567 -1.2222722 -0.79586519 10.1642 -13.035151 -408.07567 0 392700 -408.07571 -408.07571 -0.095626276 0.26525828 0.35368239 -0.90581949 -408.07571 0 392800 -408.07571 -408.07571 -0.071459448 -0.35877348 -0.29237288 0.43676802 -408.07571 0 392900 -408.07571 -408.07571 0.00044387108 3.818119e-06 0.00033617047 0.00099162465 -408.07571 0 393000 -408.07571 -408.07571 -4.0890812e-09 1.3906471e-09 9.780234e-10 -1.4635914e-08 -408.07571 0 393100 -408.07571 -408.07571 -2.4510918e-09 -2.2726701e-09 -2.764015e-09 -2.3165902e-09 -408.07571 0 393178 -408.07571 -408.07571 2.8529669e-09 3.3486268e-09 2.6461153e-09 2.5641587e-09 -408.07571 0 Loop time of 0.74072 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.075367496 -408.075708346 -408.075708346 Force two-norm initial, final = 0.256545 4.88725e-12 Force max component initial, final = 0.240961 2.87011e-12 Final line search alpha, max atom move = 1 2.87011e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64153 | 0.64153 | 0.64153 | 0.0 | 86.61 Neigh | 0.014169 | 0.014169 | 0.014169 | 0.0 | 1.91 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.08 Other | | 0.0635 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 393178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393178 -408.10897 -408.10897 -137.95339 82.939051 -59.799895 -436.99933 -408.10897 0 393200 -408.1097 -408.1097 34.36205 80.384604 -9.5274284 32.228975 -408.1097 0 393300 -408.1098 -408.1098 1.621758 0.45712443 0.16156012 4.2465894 -408.1098 0 393400 -408.1098 -408.1098 2.1291905 2.108121 2.0763619 2.2030886 -408.1098 0 393500 -408.1098 -408.1098 0.024461801 0.013324075 0.024405311 0.035656019 -408.1098 0 393600 -408.1098 -408.1098 -0.00038456248 -0.00033341548 -0.00028175731 -0.00053851466 -408.1098 0 393700 -408.1098 -408.1098 -2.1052171e-08 7.8706133e-09 -2.589671e-08 -4.5130416e-08 -408.1098 0 393800 -408.1098 -408.1098 1.1621323e-10 -2.5485542e-09 1.8081695e-10 2.7163769e-09 -408.1098 0 393816 -408.1098 -408.1098 -4.8035695e-09 -2.1924039e-09 -3.3777076e-09 -8.8405969e-09 -408.1098 0 Loop time of 0.732583 on 1 procs for 638 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 = -408.108967294 -408.109802392 -408.109802392 Force two-norm initial, final = 0.399347 8.52012e-12 Force max component initial, final = 0.374569 7.57797e-12 Final line search alpha, max atom move = 1 7.57797e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62736 | 0.62736 | 0.62736 | 0.0 | 85.64 Neigh | 0.025058 | 0.025058 | 0.025058 | 0.0 | 3.42 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 2.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.05866 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 393816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393816 -408.15436 -408.15436 -183.42951 109.32431 -78.80018 -580.81266 -408.15436 0 393900 -408.15585 -408.15585 2.8860393 21.350445 -7.050192 -5.6421348 -408.15585 0 394000 -408.15586 -408.15586 0.92876404 -0.43842269 2.4117664 0.81294837 -408.15586 0 394100 -408.15586 -408.15586 0.98989902 0.20061218 2.042593 0.72649186 -408.15586 0 394200 -408.15586 -408.15586 0.014093051 0.014321091 0.080626184 -0.052668121 -408.15586 0 394300 -408.15586 -408.15586 0.0023839611 0.024634828 0.031181199 -0.048664144 -408.15586 0 394400 -408.15586 -408.15586 5.6507022e-06 -4.6829023e-05 1.9342345e-05 4.4438785e-05 -408.15586 0 394500 -408.15586 -408.15586 1.6833035e-06 2.4357593e-06 4.4902132e-07 2.16513e-06 -408.15586 0 394600 -408.15586 -408.15586 -7.1373145e-08 2.2249449e-07 -4.5166537e-07 1.5051445e-08 -408.15586 0 394700 -408.15586 -408.15586 -8.6866334e-09 1.4646062e-09 -1.8660383e-08 -8.864123e-09 -408.15586 0 394769 -408.15586 -408.15586 -1.451065e-09 -9.6602121e-09 -1.2097269e-10 5.4279898e-09 -408.15586 0 Loop time of 1.13314 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.154361139 -408.155859707 -408.155859707 Force two-norm initial, final = 0.530688 9.81502e-12 Force max component initial, final = 0.497765 8.27649e-12 Final line search alpha, max atom move = 1 8.27649e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98006 | 0.98006 | 0.98006 | 0.0 | 86.49 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 2.37 Comm | 0.031663 | 0.031663 | 0.031663 | 0.0 | 2.79 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.08 Other | | 0.09338 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394769 -408.21134 -408.21134 -227.39509 124.39461 -95.473926 -711.10596 -408.21134 0 394800 -408.21342 -408.21342 -10.073695 -14.412274 -14.050047 -1.7587646 -408.21342 0 394900 -408.21362 -408.21362 2.2122892 4.2990879 -4.9053769 7.2431567 -408.21362 0 395000 -408.21362 -408.21362 0.1268176 0.58255693 0.90461962 -1.1067238 -408.21362 0 395100 -408.21362 -408.21362 0.1388318 0.23570662 0.16215957 0.018629215 -408.21362 0 395126 -408.21362 -408.21362 0.00011282455 0.0027741988 0.0044466218 -0.006882347 -408.21362 0 Loop time of 0.466173 on 1 procs for 357 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 = -408.211344846 -408.213618745 -408.213618745 Force two-norm initial, final = 0.648305 8.60313e-06 Force max component initial, final = 0.609313 5.89768e-06 Final line search alpha, max atom move = 1 5.89768e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37724 | 0.37724 | 0.37724 | 0.0 | 80.92 Neigh | 0.037802 | 0.037802 | 0.037802 | 0.0 | 8.11 Comm | 0.014206 | 0.014206 | 0.014206 | 0.0 | 3.05 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.09 Other | | 0.03644 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 395126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395126 -408.27741 -408.27741 -256.81654 147.23401 -106.91528 -810.76835 -408.27741 0 395200 -408.28035 -408.28035 -4.2882808 -6.7493296 -7.7041046 1.588592 -408.28035 0 395300 -408.28043 -408.28043 -0.44632113 -1.1552078 -3.6811044 3.4973488 -408.28043 0 395400 -408.28043 -408.28043 -0.436644 -0.17413165 -1.023064 -0.11273633 -408.28043 0 395500 -408.28043 -408.28043 -0.083116529 -0.08184152 -0.070275109 -0.097232958 -408.28043 0 395600 -408.28043 -408.28043 0.0011585168 0.021027775 -0.032585458 0.015033233 -408.28043 0 395700 -408.28043 -408.28043 -7.3907611e-05 -6.7714044e-05 -8.1567046e-05 -7.2441742e-05 -408.28043 0 395800 -408.28043 -408.28043 -4.0379015e-07 -1.5033376e-07 6.2103775e-07 -1.6820744e-06 -408.28043 0 395900 -408.28043 -408.28043 1.1356487e-07 1.0415588e-07 1.148782e-07 1.2166053e-07 -408.28043 0 395986 -408.28043 -408.28043 -9.7531555e-09 1.7593389e-08 -2.8513318e-08 -1.8339537e-08 -408.28043 0 Loop time of 1.06785 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.277410155 -408.280428725 -408.280428725 Force two-norm initial, final = 0.740178 3.29326e-11 Force max component initial, final = 0.694549 2.44213e-11 Final line search alpha, max atom move = 1 2.44213e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89703 | 0.89703 | 0.89703 | 0.0 | 84.00 Neigh | 0.052775 | 0.052775 | 0.052775 | 0.0 | 4.94 Comm | 0.030736 | 0.030736 | 0.030736 | 0.0 | 2.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.08 Other | | 0.08628 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 395986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395986 -408.35099 -408.35099 -280.42172 152.86626 -113.33136 -880.80005 -408.35099 0 396000 -408.35402 -408.35402 -64.557596 -65.261048 -52.282434 -76.129306 -408.35402 0 396100 -408.35461 -408.35461 -1.2821527 -0.65564539 -0.96611843 -2.2246942 -408.35461 0 396200 -408.35461 -408.35461 -0.39777222 0.002605396 -0.025689175 -1.1702329 -408.35461 0 396300 -408.35461 -408.35461 -0.13885011 0.084004835 -0.36580745 -0.13474771 -408.35461 0 396400 -408.35461 -408.35461 -0.062893721 0.046844429 -0.17878829 -0.056737305 -408.35461 0 396500 -408.35461 -408.35461 -0.020192734 -0.020211967 -0.032741074 -0.0076251619 -408.35461 0 396600 -408.35461 -408.35461 0.00021819366 0.001941092 0.00034895701 -0.001635468 -408.35461 0 396700 -408.35461 -408.35461 0.00040227336 4.5550596e-05 0.00042756365 0.00073370583 -408.35461 0 396720 -408.35461 -408.35461 2.60101e-05 -0.00059760457 0.00064662369 2.9011179e-05 -408.35461 0 Loop time of 0.871205 on 1 procs for 734 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 = -408.350987038 -408.354612648 -408.354612648 Force two-norm initial, final = 0.8032 7.5801e-07 Force max component initial, final = 0.754349 5.53678e-07 Final line search alpha, max atom move = 1 5.53678e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74212 | 0.74212 | 0.74212 | 0.0 | 85.18 Neigh | 0.033518 | 0.033518 | 0.033518 | 0.0 | 3.85 Comm | 0.024573 | 0.024573 | 0.024573 | 0.0 | 2.82 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.08 Other | | 0.07012 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 67 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 : 396720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396720 -408.42871 -408.42871 -290.44088 153.05651 -115.01512 -909.36405 -408.42871 0 396800 -408.43259 -408.43259 -69.075431 -51.505205 -68.500048 -87.22104 -408.43259 0 396900 -408.43263 -408.43263 -2.5801484 -0.25407702 -2.194095 -5.2922732 -408.43263 0 397000 -408.43263 -408.43263 -0.074457537 -0.04691302 -0.40864355 0.23218396 -408.43263 0 397100 -408.43263 -408.43263 -0.0023203616 -0.0029309886 0.0047367978 -0.008766894 -408.43263 0 397200 -408.43263 -408.43263 -7.552887e-08 -9.2762421e-08 -8.9608568e-08 -4.4215622e-08 -408.43263 0 397256 -408.43263 -408.43263 9.6678181e-09 1.2208569e-08 4.9672478e-09 1.1827638e-08 -408.43263 0 Loop time of 0.643692 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.428714813 -408.432633402 -408.432633402 Force two-norm initial, final = 0.828691 2.00939e-11 Force max component initial, final = 0.7786 1.04477e-11 Final line search alpha, max atom move = 1 1.04477e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53783 | 0.53783 | 0.53783 | 0.0 | 83.55 Neigh | 0.036044 | 0.036044 | 0.036044 | 0.0 | 5.60 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 2.89 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.07 Other | | 0.05065 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397256 -408.50521 -408.50521 -279.05272 139.39884 -100.09959 -876.4574 -408.50521 0 397300 -408.50871 -408.50871 -23.257698 -68.590216 15.528513 -16.711392 -408.50871 0 397400 -408.50891 -408.50891 5.318688 -9.5173918 7.7407394 17.732716 -408.50891 0 397500 -408.50891 -408.50891 -1.7063347 -0.91134522 -2.7574892 -1.4501698 -408.50891 0 397600 -408.50891 -408.50891 -1.1913495 -2.0107543 -0.60924164 -0.95405246 -408.50891 0 397700 -408.50891 -408.50891 -0.89384696 -0.91575008 -1.2913249 -0.47446589 -408.50891 0 397800 -408.50891 -408.50891 2.415038e-05 0.0001411023 6.5424406e-05 -0.00013407557 -408.50891 0 397889 -408.50891 -408.50891 -0.00014846839 -0.00020622397 -0.00010497305 -0.00013420816 -408.50891 0 Loop time of 0.763053 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.505206415 -408.508912786 -408.508912786 Force two-norm initial, final = 0.79724 2.2921e-07 Force max component initial, final = 0.750219 1.76434e-07 Final line search alpha, max atom move = 1 1.76434e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64501 | 0.64501 | 0.64501 | 0.0 | 84.53 Neigh | 0.034506 | 0.034506 | 0.034506 | 0.0 | 4.52 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 2.86 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.08 Other | | 0.06093 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 397889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397889 -408.57429 -408.57429 -246.65865 110.78812 -73.409343 -777.35472 -408.57429 0 397900 -408.57695 -408.57695 -156.19378 -514.59882 58.268735 -12.251262 -408.57695 0 398000 -408.5782 -408.5782 11.066248 -14.29662 24.681884 22.813482 -408.5782 0 398100 -408.57822 -408.57822 0.29261133 0.12345619 -0.15486005 0.90923785 -408.57822 0 398200 -408.57822 -408.57822 0.70565418 0.73857999 0.70127498 0.67710756 -408.57822 0 398300 -408.57822 -408.57822 0.10602949 0.90815091 -0.23808158 -0.35198084 -408.57822 0 398400 -408.57822 -408.57822 -0.0039888623 -0.0033459061 0.0052511527 -0.013871834 -408.57822 0 398500 -408.57822 -408.57822 -0.00093948727 0.0032798366 -0.0030030917 -0.0030952067 -408.57822 0 398543 -408.57822 -408.57822 7.5707842e-05 7.5727837e-05 5.5605348e-05 9.579034e-05 -408.57822 0 Loop time of 0.809249 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.574285867 -408.578222284 -408.578222284 Force two-norm initial, final = 0.704862 1.64108e-07 Force max component initial, final = 0.665222 8.19866e-08 Final line search alpha, max atom move = 1 8.19866e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67677 | 0.67677 | 0.67677 | 0.0 | 83.63 Neigh | 0.043384 | 0.043384 | 0.043384 | 0.0 | 5.36 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.91 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.08 Other | | 0.06474 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398543 -408.63041 -408.63041 -194.24744 65.921654 -37.769868 -610.89411 -408.63041 0 398600 -408.63218 -408.63218 4.6324812 2.6980866 1.8313625 9.3679945 -408.63218 0 398700 -408.63224 -408.63224 -2.7140658 -2.4859701 -4.07495 -1.5812771 -408.63224 0 398800 -408.63224 -408.63224 0.34406559 0.28150357 0.087209211 0.66348399 -408.63224 0 398877 -408.63224 -408.63224 -0.0056171369 -0.067639915 -0.017401885 0.068190389 -408.63224 0 Loop time of 0.407379 on 1 procs for 334 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 = -408.630405278 -408.632241365 -408.632241365 Force two-norm initial, final = 0.550899 8.70484e-05 Force max component initial, final = 0.522658 5.83494e-05 Final line search alpha, max atom move = 1 5.83494e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34008 | 0.34008 | 0.34008 | 0.0 | 83.48 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 5.55 Comm | 0.012061 | 0.012061 | 0.012061 | 0.0 | 2.96 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.09 Other | | 0.03223 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 398877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398877 -408.66525 -408.66525 -122.16472 9.2720463 6.1722075 -381.9384 -408.66525 0 398900 -408.6659 -408.6659 -12.72775 -36.059325 10.003893 -12.127818 -408.6659 0 399000 -408.66596 -408.66596 -0.99393205 -6.1924508 -4.6258976 7.8365523 -408.66596 0 399100 -408.66596 -408.66596 0.30912595 0.13459758 0.13264934 0.66013093 -408.66596 0 399200 -408.66596 -408.66596 0.25439837 0.26596984 0.13336901 0.36385625 -408.66596 0 399300 -408.66596 -408.66596 0.0064725696 0.0026203567 0.022497766 -0.0057004137 -408.66596 0 399377 -408.66596 -408.66596 -0.029553474 -0.051471307 0.008958488 -0.046147602 -408.66596 0 Loop time of 0.598921 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.665249581 -408.665961348 -408.665961348 Force two-norm initial, final = 0.342259 6.06398e-05 Force max component initial, final = 0.326718 4.40218e-05 Final line search alpha, max atom move = 1 4.40218e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50643 | 0.50643 | 0.50643 | 0.0 | 84.56 Neigh | 0.026414 | 0.026414 | 0.026414 | 0.0 | 4.41 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 2.86 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.08 Other | | 0.04834 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 399377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399377 -408.67556 -408.67556 -36.497623 -57.803711 56.683405 -108.37256 -408.67556 0 399400 -408.67561 -408.67561 -21.448902 -23.657681 -25.232212 -15.456811 -408.67561 0 399500 -408.67561 -408.67561 2.2959582 3.2629932 2.0124119 1.6124694 -408.67561 0 399600 -408.67561 -408.67561 0.038771339 0.044088242 0.031898331 0.040327444 -408.67561 0 399700 -408.67561 -408.67561 0.0031141403 -0.0032970762 0.0034871393 0.0091523578 -408.67561 0 399800 -408.67561 -408.67561 2.8023565e-07 2.9716668e-07 2.1084727e-07 3.3269299e-07 -408.67561 0 399875 -408.67561 -408.67561 -5.7865612e-08 -4.7024243e-08 -4.5109682e-08 -8.146291e-08 -408.67561 0 Loop time of 0.612789 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675555657 -408.675614092 -408.675614092 Force two-norm initial, final = 0.11929 8.97484e-11 Force max component initial, final = 0.0926951 6.96799e-11 Final line search alpha, max atom move = 1 6.96799e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53004 | 0.53004 | 0.53004 | 0.0 | 86.50 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 2.26 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 2.80 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05109 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 399875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399875 -408.66075 -408.66075 52.144989 -125.86417 108.39552 173.90362 -408.66075 0 399900 -408.6609 -408.6609 -1.4808514 -1.8943941 -1.2496312 -1.2985288 -408.6609 0 400000 -408.66091 -408.66091 -0.15028799 -0.12898183 -0.14573905 -0.17614308 -408.66091 0 400100 -408.66091 -408.66091 -0.37109425 -0.38092556 -0.3028352 -0.429522 -408.66091 0 400200 -408.66091 -408.66091 -0.073058479 -0.061386191 -0.063720473 -0.094068774 -408.66091 0 400300 -408.66091 -408.66091 -0.005652951 0.020798332 0.014934262 -0.052691447 -408.66091 0 400338 -408.66091 -408.66091 0.00013509325 0.00017599646 0.00016084473 6.8438575e-05 -408.66091 0 Loop time of 0.514431 on 1 procs for 463 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 = -408.66075191 -408.660907534 -408.660907534 Force two-norm initial, final = 0.210849 4.19489e-07 Force max component initial, final = 0.148742 1.50559e-07 Final line search alpha, max atom move = 1 1.50559e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44915 | 0.44915 | 0.44915 | 0.0 | 87.31 Neigh | 0.0083444 | 0.0083444 | 0.0083444 | 0.0 | 1.62 Comm | 0.01468 | 0.01468 | 0.01468 | 0.0 | 2.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.08 Other | | 0.04175 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400338 -408.62325 -408.62325 137.79058 -176.28392 152.50154 437.15413 -408.62325 0 400400 -408.62412 -408.62412 1.9086332 -0.43315389 -1.0606042 7.2196578 -408.62412 0 400500 -408.62414 -408.62414 -0.67885234 -1.5603583 -0.54331743 0.067118709 -408.62414 0 400600 -408.62414 -408.62414 0.33848885 0.13242504 0.27807209 0.60496942 -408.62414 0 400700 -408.62414 -408.62414 0.066604141 0.080093956 0.079275171 0.040443297 -408.62414 0 400800 -408.62414 -408.62414 -2.9795274e-05 -0.0038430379 0.0081143529 -0.0043607008 -408.62414 0 400900 -408.62414 -408.62414 -8.1986811e-06 0.00024713155 5.3540846e-05 -0.00032526844 -408.62414 0 401000 -408.62414 -408.62414 4.565573e-09 1.0570741e-07 5.1014037e-08 -1.4302472e-07 -408.62414 0 401100 -408.62414 -408.62414 -1.4499392e-08 -5.0422792e-08 4.9990227e-08 -4.3065611e-08 -408.62414 0 401176 -408.62414 -408.62414 -2.3121231e-09 9.075399e-09 -8.8796261e-09 -7.1321424e-09 -408.62414 0 Loop time of 1.03701 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.623252153 -408.624138438 -408.624138438 Force two-norm initial, final = 0.438872 1.40114e-11 Force max component initial, final = 0.373919 7.76515e-12 Final line search alpha, max atom move = 1 7.76515e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88741 | 0.88741 | 0.88741 | 0.0 | 85.57 Neigh | 0.031613 | 0.031613 | 0.031613 | 0.0 | 3.05 Comm | 0.029378 | 0.029378 | 0.029378 | 0.0 | 2.83 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.08 Other | | 0.08755 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 401176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401176 -408.57028 -408.57028 198.27224 -210.12751 181.69345 623.25078 -408.57028 0 401200 -408.57188 -408.57188 -8.292607 -4.0213798 -0.094868571 -20.761573 -408.57188 0 401300 -408.57207 -408.57207 1.3028276 -1.2701982 2.4275623 2.7511188 -408.57207 0 401400 -408.57207 -408.57207 -0.068513253 -0.34835235 0.058255254 0.084557338 -408.57207 0 401500 -408.57207 -408.57207 0.071468259 0.057152453 0.12434256 0.032909768 -408.57207 0 401600 -408.57207 -408.57207 -0.014215272 -0.0054331831 -0.021318653 -0.015893981 -408.57207 0 401700 -408.57207 -408.57207 -0.00018589901 -0.00061223928 6.0600662e-05 -6.0584236e-06 -408.57207 0 401729 -408.57207 -408.57207 8.7490438e-05 -0.00062522337 0.00057235485 0.00031533983 -408.57207 0 Loop time of 0.653598 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.570281037 -408.572067059 -408.572067059 Force two-norm initial, final = 0.606513 7.79906e-07 Force max component initial, final = 0.533154 5.35064e-07 Final line search alpha, max atom move = 1 5.35064e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55139 | 0.55139 | 0.55139 | 0.0 | 84.36 Neigh | 0.030462 | 0.030462 | 0.030462 | 0.0 | 4.66 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.0521 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 401729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401729 -408.50911 -408.50911 233.71503 -232.12486 194.98979 738.28015 -408.50911 0 401800 -408.51153 -408.51153 -0.92507268 2.5999601 -3.5217549 -1.8534232 -408.51153 0 401900 -408.51156 -408.51156 0.010007036 2.0701962 -0.089811302 -1.9503638 -408.51156 0 402000 -408.51156 -408.51156 -0.041769304 1.9724448 -1.0553629 -1.0423898 -408.51156 0 402100 -408.51156 -408.51156 -0.21664237 -0.23100602 -0.23056625 -0.18835483 -408.51156 0 402200 -408.51156 -408.51156 0.0006736765 0.00098112065 0.0078033043 -0.0067633955 -408.51156 0 402300 -408.51156 -408.51156 3.448299e-06 -5.1642154e-05 7.866968e-05 -1.6682628e-05 -408.51156 0 402385 -408.51156 -408.51156 -3.5943727e-06 -1.9885485e-06 -5.4122027e-06 -3.3823669e-06 -408.51156 0 Loop time of 0.775822 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.509107668 -408.51156072 -408.51156072 Force two-norm initial, final = 0.709963 5.94646e-09 Force max component initial, final = 0.631655 4.63089e-09 Final line search alpha, max atom move = 1 4.63089e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66797 | 0.66797 | 0.66797 | 0.0 | 86.10 Neigh | 0.020775 | 0.020775 | 0.020775 | 0.0 | 2.68 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 2.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.08 Other | | 0.06459 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 402385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402385 -408.44582 -408.44582 247.6134 -229.44225 191.14141 781.14103 -408.44582 0 402400 -408.44808 -408.44808 -197.62039 -36.82461 -358.4599 -197.57665 -408.44808 0 402418 -408.44829 -408.44829 175.64796 87.224754 182.22912 257.49001 -408.44829 0 Loop time of 0.0591891 on 1 procs for 33 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.445821628 -408.448290832 -408.448290832 Force two-norm initial, final = 0.744117 0.280722 Force max component initial, final = 0.668454 0.220305 Final line search alpha, max atom move = 1.44644e-07 3.18659e-08 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048925 | 0.048925 | 0.048925 | 0.0 | 82.66 Neigh | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 6.44 Comm | 0.001843 | 0.001843 | 0.001843 | 0.0 | 3.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.10 Other | | 0.004521 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402418 -408.38419 -408.38419 421.67079 -130.797 364.21458 1031.5948 -408.38419 0 402500 -408.38743 -408.38743 -5.2255163 -5.4555789 -33.76498 23.54401 -408.38743 0 402600 -408.38749 -408.38749 2.7204615 4.2577042 2.5348271 1.3688532 -408.38749 0 402700 -408.38749 -408.38749 -0.0056479366 -0.148959 0.19201136 -0.059996165 -408.38749 0 402800 -408.38749 -408.38749 0.00041011118 -0.0041876729 0.0032753822 0.0021426243 -408.38749 0 402900 -408.38749 -408.38749 0.00068123353 0.00047320458 0.0003681075 0.0012023885 -408.38749 0 403000 -408.38749 -408.38749 1.2980433e-05 1.571507e-05 7.7321129e-06 1.5494115e-05 -408.38749 0 403100 -408.38749 -408.38749 -4.6687812e-09 -9.9017338e-09 7.7629676e-09 -1.1867577e-08 -408.38749 0 403200 -408.38749 -408.38749 2.0336681e-09 1.1387331e-10 -2.2108694e-08 2.8095825e-08 -408.38749 0 403264 -408.38749 -408.38749 -1.5999606e-09 -2.4362508e-09 -1.183005e-09 -1.1806261e-09 -408.38749 0 Loop time of 1.04439 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.384185452 -408.387489382 -408.387489382 Force two-norm initial, final = 0.962154 3.67979e-12 Force max component initial, final = 0.882849 2.08617e-12 Final line search alpha, max atom move = 1 2.08617e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87946 | 0.87946 | 0.87946 | 0.0 | 84.21 Neigh | 0.04805 | 0.04805 | 0.04805 | 0.0 | 4.60 Comm | 0.030538 | 0.030538 | 0.030538 | 0.0 | 2.92 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.08 Other | | 0.08533 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 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 : 403264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403264 -408.3314 -408.3314 217.69142 -188.61352 157.21918 684.46858 -408.3314 0 403300 -408.3333 -408.3333 11.012129 56.242972 10.397357 -33.603941 -408.3333 0 403400 -408.33341 -408.33341 -7.4233423 -5.1167198 -7.6602057 -9.4931014 -408.33341 0 403500 -408.33342 -408.33342 -4.3675726 -4.9912088 -4.0379427 -4.0735664 -408.33342 0 403600 -408.33342 -408.33342 0.24730811 -1.5590358 -2.6468632 4.9478233 -408.33342 0 403700 -408.33342 -408.33342 0.62315443 0.69489652 0.85668598 0.31788079 -408.33342 0 403800 -408.33342 -408.33342 0.081258958 0.38919271 -0.064473747 -0.080942088 -408.33342 0 403900 -408.33342 -408.33342 0.053224137 0.071750362 -0.15634136 0.24426341 -408.33342 0 404000 -408.33342 -408.33342 -0.0075305746 0.010473408 -0.0050438241 -0.028021308 -408.33342 0 404100 -408.33342 -408.33342 -1.9835235e-05 -0.0002389942 -0.00060930344 0.00078879193 -408.33342 0 404200 -408.33342 -408.33342 2.8817777e-05 2.142948e-05 3.4784267e-05 3.0239585e-05 -408.33342 0 404300 -408.33342 -408.33342 -1.9620748e-08 1.5562152e-07 2.0024098e-07 -4.1472474e-07 -408.33342 0 404303 -408.33342 -408.33342 1.6657694e-08 -1.6840493e-08 1.4543206e-07 -7.8618489e-08 -408.33342 0 Loop time of 1.25013 on 1 procs for 1039 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.331403215 -408.333417496 -408.333417496 Force two-norm initial, final = 0.646825 4.78096e-10 Force max component initial, final = 0.585974 1.2452e-10 Final line search alpha, max atom move = 1 1.2452e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 85.94 Neigh | 0.033888 | 0.033888 | 0.033888 | 0.0 | 2.71 Comm | 0.035457 | 0.035457 | 0.035457 | 0.0 | 2.84 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.08 Other | | 0.1052 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 404303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404303 -408.2868 -408.2868 183.81712 -151.31243 128.89962 573.86415 -408.2868 0 404400 -408.2882 -408.2882 -15.014474 -10.769108 -18.132955 -16.141358 -408.2882 0 404500 -408.28821 -408.28821 0.50221258 1.1587951 0.68200771 -0.3341651 -408.28821 0 404600 -408.28821 -408.28821 -1.2351836 -1.9599099 -1.1805985 -0.56504253 -408.28821 0 404700 -408.28821 -408.28821 0.031871475 0.026780542 0.16285368 -0.094019796 -408.28821 0 404745 -408.28821 -408.28821 -0.0056591905 -0.021587886 -0.013427987 0.018038301 -408.28821 0 Loop time of 0.523948 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.286799652 -408.288208615 -408.288208615 Force two-norm initial, final = 0.540154 6.25139e-05 Force max component initial, final = 0.49138 1.84905e-05 Final line search alpha, max atom move = 1 1.84905e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44072 | 0.44072 | 0.44072 | 0.0 | 84.11 Neigh | 0.025759 | 0.025759 | 0.025759 | 0.0 | 4.92 Comm | 0.015262 | 0.015262 | 0.015262 | 0.0 | 2.91 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.08 Other | | 0.04172 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404745 -408.25371 -408.25371 136.0198 -116.29555 96.77809 427.57685 -408.25371 0 404755 -408.25391 -408.25391 -36.574144 -154.17751 9.6180865 34.836995 -408.25391 0 Loop time of 0.0357969 on 1 procs for 10 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.253706034 -408.253914686 -408.253914686 Force two-norm initial, final = 0.403802 0.139272 Force max component initial, final = 0.366181 0.13206 Final line search alpha, max atom move = 4.40262e-07 5.8141e-08 Iterations, force evaluations = 10 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02925 | 0.02925 | 0.02925 | 0.0 | 81.71 Neigh | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 8.07 Comm | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002571 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404755 -408.23116 -408.23116 53.710653 -230.07672 73.312491 317.89619 -408.23116 0 404800 -408.23197 -408.23197 4.2482679 3.7977398 4.4442593 4.5028046 -408.23197 0 404900 -408.23206 -408.23206 -6.0125033 -1.9885139 -7.539819 -8.509177 -408.23206 0 405000 -408.23206 -408.23206 -3.552764 -4.3035293 -2.4637089 -3.891054 -408.23206 0 405100 -408.23206 -408.23206 -1.3329842 -0.74393597 -1.8096583 -1.4453583 -408.23206 0 405200 -408.23206 -408.23206 0.049505222 0.21124259 -0.22583067 0.16310375 -408.23206 0 405300 -408.23206 -408.23206 0.17454281 0.21832575 0.10598166 0.19932101 -408.23206 0 405400 -408.23206 -408.23206 0.010360558 0.060728462 -0.019970064 -0.0096767227 -408.23206 0 405500 -408.23206 -408.23206 0.00027460563 3.8563241e-05 0.00042875974 0.00035649391 -408.23206 0 405600 -408.23206 -408.23206 2.9982677e-07 -4.2600509e-06 5.508926e-06 -3.4939478e-07 -408.23206 0 405700 -408.23206 -408.23206 1.3098284e-08 8.5505825e-08 3.4144346e-08 -8.0355319e-08 -408.23206 0 405727 -408.23206 -408.23206 -2.4979079e-08 -4.2090889e-08 -2.2626647e-08 -1.0219701e-08 -408.23206 0 Loop time of 1.13822 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.231164995 -408.23206461 -408.23206461 Force two-norm initial, final = 0.351822 4.31381e-11 Force max component initial, final = 0.272289 3.606e-11 Final line search alpha, max atom move = 1 3.606e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98611 | 0.98611 | 0.98611 | 0.0 | 86.64 Neigh | 0.026207 | 0.026207 | 0.026207 | 0.0 | 2.30 Comm | 0.031455 | 0.031455 | 0.031455 | 0.0 | 2.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.09332 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 405727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405727 -408.22213 -408.22213 39.979832 -33.780493 26.543705 127.17628 -408.22213 0 405800 -408.22219 -408.22219 1.1072876 4.1160437 -1.9672271 1.1730463 -408.22219 0 405900 -408.2222 -408.2222 1.4529374 2.4266614 1.8774008 0.054750069 -408.2222 0 406000 -408.2222 -408.2222 -0.085712106 -0.38954013 0.42079615 -0.28839233 -408.2222 0 406100 -408.2222 -408.2222 0.0020345111 0.049158748 0.048486937 -0.091542152 -408.2222 0 406200 -408.2222 -408.2222 1.2751698e-05 6.9265938e-06 1.1271095e-05 2.0057407e-05 -408.2222 0 406266 -408.2222 -408.2222 1.3567485e-07 -1.793367e-07 5.1062182e-07 7.5739416e-08 -408.2222 0 Loop time of 0.612368 on 1 procs for 539 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.2221258 -408.222195866 -408.222195866 Force two-norm initial, final = 0.119351 1.98453e-09 Force max component initial, final = 0.108938 4.61992e-10 Final line search alpha, max atom move = 1 4.61992e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53915 | 0.53915 | 0.53915 | 0.0 | 88.04 Neigh | 0.0046906 | 0.0046906 | 0.0046906 | 0.0 | 0.77 Comm | 0.01662 | 0.01662 | 0.01662 | 0.0 | 2.71 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.05126 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406266 -408.22474 -408.22474 -9.8738383 9.7750733 -6.7221055 -32.674483 -408.22474 0 406300 -408.22475 -408.22475 3.0234319 2.2533769 3.9925797 2.824339 -408.22475 0 406400 -408.22475 -408.22475 -0.18922464 -0.04577553 -0.15080606 -0.37109234 -408.22475 0 406500 -408.22475 -408.22475 -0.12123046 0.19376261 -0.34162434 -0.21582966 -408.22475 0 406600 -408.22475 -408.22475 -0.0533914 -0.092304566 -0.1281062 0.060236562 -408.22475 0 406700 -408.22475 -408.22475 -0.00082830079 -5.5437774e-05 -0.001388719 -0.0010407456 -408.22475 0 406800 -408.22475 -408.22475 -1.5713819e-06 -8.4349371e-06 -1.7754246e-05 2.1475038e-05 -408.22475 0 406824 -408.22475 -408.22475 -1.8312858e-07 -4.2857054e-07 2.1552375e-08 -1.4236757e-07 -408.22475 0 Loop time of 0.633811 on 1 procs for 558 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 = -408.224741761 -408.224746385 -408.224746385 Force two-norm initial, final = 0.03087 8.61985e-10 Force max component initial, final = 0.0279898 3.67118e-10 Final line search alpha, max atom move = 1 3.67118e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55858 | 0.55858 | 0.55858 | 0.0 | 88.13 Neigh | 0.0038881 | 0.0038881 | 0.0038881 | 0.0 | 0.61 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.71 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.08 Other | | 0.05355 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 406824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406824 -408.23992 -408.23992 -61.304017 47.951515 -39.448363 -192.4152 -408.23992 0 406900 -408.24007 -408.24007 -4.1336237 -12.425057 1.4487585 -1.4245725 -408.24007 0 407000 -408.24008 -408.24008 0.45041849 -0.14111384 0.8334096 0.65895972 -408.24008 0 407100 -408.24008 -408.24008 0.08503493 0.26336797 -0.095257153 0.086993972 -408.24008 0 407200 -408.24008 -408.24008 0.037338623 -0.049401479 0.15398312 0.0074342307 -408.24008 0 407261 -408.24008 -408.24008 0.00055281711 0.00045917325 0.00040334755 0.00079593053 -408.24008 0 Loop time of 0.525198 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.239916427 -408.24007689 -408.24007689 Force two-norm initial, final = 0.179625 1.0455e-06 Force max component initial, final = 0.164826 6.81825e-07 Final line search alpha, max atom move = 1 6.81825e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44013 | 0.44013 | 0.44013 | 0.0 | 83.80 Neigh | 0.02691 | 0.02691 | 0.02691 | 0.0 | 5.12 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 2.91 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.08 Other | | 0.04238 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 407261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407261 -408.26693 -408.26693 -107.75096 89.273421 -73.77128 -338.75503 -408.26693 0 407300 -408.26743 -408.26743 27.047207 43.82813 28.066304 9.2471866 -408.26743 0 407400 -408.26745 -408.26745 0.74428305 0.38503848 1.2354434 0.61236728 -408.26745 0 407500 -408.26745 -408.26745 0.098877906 -0.13085115 0.41619068 0.011294188 -408.26745 0 407600 -408.26745 -408.26745 0.089126309 -0.16455496 0.21741313 0.21452077 -408.26745 0 407700 -408.26745 -408.26745 -0.00070149906 -0.0049187283 -0.00042249261 0.0032367237 -408.26745 0 407800 -408.26745 -408.26745 8.785554e-07 6.9835317e-05 -5.1506642e-05 -1.5693009e-05 -408.26745 0 407900 -408.26745 -408.26745 9.5975352e-08 2.4760068e-07 9.5031206e-08 -5.4705831e-08 -408.26745 0 407925 -408.26745 -408.26745 -4.1025787e-09 -1.2297282e-08 4.2866827e-09 -4.2971365e-09 -408.26745 0 Loop time of 0.806321 on 1 procs for 664 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.26693386 -408.267445595 -408.267445595 Force two-norm initial, final = 0.31822 2.09544e-11 Force max component initial, final = 0.290166 1.05315e-11 Final line search alpha, max atom move = 1 1.05315e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6847 | 0.6847 | 0.6847 | 0.0 | 84.92 Neigh | 0.031015 | 0.031015 | 0.031015 | 0.0 | 3.85 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.87 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06663 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 407925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407925 -408.30523 -408.30523 -150.74231 125.95199 -104.48108 -473.69783 -408.30523 0 408000 -408.30624 -408.30624 6.8682328 -4.4372904 -6.1921154 31.234104 -408.30624 0 408100 -408.30625 -408.30625 0.11321957 0.68499456 -0.35909702 0.01376116 -408.30625 0 408200 -408.30625 -408.30625 -0.79565839 0.029506896 -0.91978274 -1.4966993 -408.30625 0 408300 -408.30625 -408.30625 0.10692518 -0.62157994 0.97705793 -0.034702442 -408.30625 0 408400 -408.30625 -408.30625 0.0033429641 0.011450018 -0.0084650427 0.0070439171 -408.30625 0 408500 -408.30625 -408.30625 0.010933886 0.0036418819 0.018566292 0.010593485 -408.30625 0 408600 -408.30625 -408.30625 0.00047875288 -0.00076104898 0.00039594663 0.001801361 -408.30625 0 408700 -408.30625 -408.30625 -4.1906266e-07 1.0459985e-05 -4.357058e-06 -7.360115e-06 -408.30625 0 408800 -408.30625 -408.30625 3.3270935e-09 6.8252296e-10 -7.9156442e-10 1.0090322e-08 -408.30625 0 408832 -408.30625 -408.30625 2.0893899e-08 2.8151691e-08 2.8047545e-08 6.4824615e-09 -408.30625 0 Loop time of 1.08378 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.305230687 -408.306246834 -408.306246834 Force two-norm initial, final = 0.445536 3.54831e-11 Force max component initial, final = 0.405711 2.4105e-11 Final line search alpha, max atom move = 1 2.4105e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92328 | 0.92328 | 0.92328 | 0.0 | 85.19 Neigh | 0.037364 | 0.037364 | 0.037364 | 0.0 | 3.45 Comm | 0.031415 | 0.031415 | 0.031415 | 0.0 | 2.90 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.08 Other | | 0.09067 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408832 -408.35387 -408.35387 -188.95992 156.609 -134.10985 -589.37891 -408.35387 0 408900 -408.35543 -408.35543 9.1562096 -24.208106 20.240032 31.436703 -408.35543 0 409000 -408.35547 -408.35547 0.37727056 -0.26285951 0.62668668 0.76798451 -408.35547 0 409100 -408.35547 -408.35547 -1.4380663 -1.1043556 -1.3011349 -1.9087084 -408.35547 0 409200 -408.35547 -408.35547 -0.079087515 0.24040342 -0.43400359 -0.043662372 -408.35547 0 409300 -408.35547 -408.35547 0.028254645 -0.071683582 0.18998802 -0.0335405 -408.35547 0 409400 -408.35547 -408.35547 -0.0026093252 0.012376426 0.0015218217 -0.021726224 -408.35547 0 409500 -408.35547 -408.35547 -0.0036887861 -0.051697912 0.036755624 0.0038759294 -408.35547 0 409600 -408.35547 -408.35547 -0.00022104029 0.0018280433 -0.0032055513 0.00071438706 -408.35547 0 409700 -408.35547 -408.35547 -3.7831086e-08 -3.0375615e-07 6.2156282e-08 1.2810661e-07 -408.35547 0 409773 -408.35547 -408.35547 4.9055838e-09 3.1917141e-09 3.1620663e-09 8.3629708e-09 -408.35547 0 Loop time of 1.12832 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.353871424 -408.35546919 -408.35546919 Force two-norm initial, final = 0.555169 1.13579e-11 Force max component initial, final = 0.504716 7.1623e-12 Final line search alpha, max atom move = 1 7.1623e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96715 | 0.96715 | 0.96715 | 0.0 | 85.72 Neigh | 0.032936 | 0.032936 | 0.032936 | 0.0 | 2.92 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 2.89 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.09 Other | | 0.09437 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 61 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 : 409773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409773 -408.41087 -408.41087 -217.83749 181.69456 -156.60815 -678.59889 -408.41087 0 409800 -408.41278 -408.41278 5.7224765 84.736436 -26.800552 -40.768455 -408.41278 0 409900 -408.41302 -408.41302 1.4807315 3.2410069 1.3890655 -0.18787786 -408.41302 0 410000 -408.41302 -408.41302 0.2855795 0.30490579 0.3573628 0.19446991 -408.41302 0 410100 -408.41302 -408.41302 0.17401076 0.30276971 0.10477109 0.11449148 -408.41302 0 410200 -408.41302 -408.41302 0.019247678 0.02502083 -0.065545726 0.098267932 -408.41302 0 410300 -408.41302 -408.41302 0.00010384621 -9.8303851e-06 0.00027207132 4.9297693e-05 -408.41302 0 410400 -408.41302 -408.41302 5.8307396e-08 2.9011417e-07 -3.6182804e-08 -7.9009182e-08 -408.41302 0 410452 -408.41302 -408.41302 -3.9718737e-09 2.7389783e-08 -2.3014586e-08 -1.6290818e-08 -408.41302 0 Loop time of 0.829701 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.410873755 -408.413018746 -408.413018746 Force two-norm initial, final = 0.63995 4.18725e-11 Force max component initial, final = 0.581015 2.34418e-11 Final line search alpha, max atom move = 1 2.34418e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69986 | 0.69986 | 0.69986 | 0.0 | 84.35 Neigh | 0.036338 | 0.036338 | 0.036338 | 0.0 | 4.38 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 2.93 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.08 Other | | 0.06835 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 410452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410452 -408.47251 -408.47251 -229.44178 205.41007 -170.52747 -723.20795 -408.47251 0 410500 -408.47492 -408.47492 -103.04907 -123.39824 -127.42464 -58.324335 -408.47492 0 410525 -408.47515 -408.47515 14.229271 17.938453 7.7196971 17.029662 -408.47515 0 Loop time of 0.125702 on 1 procs for 73 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.472506798 -408.475154725 -408.475154725 Force two-norm initial, final = 0.685627 0.0229358 Force max component initial, final = 0.619084 0.0153489 Final line search alpha, max atom move = 1.37457e-05 2.10982e-07 Iterations, force evaluations = 73 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091435 | 0.091435 | 0.091435 | 0.0 | 72.74 Neigh | 0.020824 | 0.020824 | 0.020824 | 0.0 | 16.57 Comm | 0.0043614 | 0.0043614 | 0.0043614 | 0.0 | 3.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.07 Other | | 0.008973 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 36 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 : 410525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410525 -408.5359 -408.5359 -218.73375 228.18266 -174.43942 -709.94447 -408.5359 0 410600 -408.53856 -408.53856 -18.191527 -30.217192 -11.074368 -13.283022 -408.53856 0 410700 -408.53861 -408.53861 -0.23616959 0.2130652 -0.15515297 -0.76642099 -408.53861 0 410800 -408.53861 -408.53861 0.60833903 -0.24294851 0.87658775 1.1913778 -408.53861 0 410900 -408.53861 -408.53861 0.88123109 1.8146905 0.23831904 0.59068372 -408.53861 0 411000 -408.53861 -408.53861 -0.002920195 0.032065728 -0.059165138 0.018338825 -408.53861 0 411100 -408.53861 -408.53861 -0.0074657153 0.010720862 -0.02132553 -0.011792479 -408.53861 0 411200 -408.53861 -408.53861 0.00037325543 0.000455109 0.0015499562 -0.00088529894 -408.53861 0 411300 -408.53861 -408.53861 -2.672589e-08 -2.159033e-07 5.2886817e-08 8.2838811e-08 -408.53861 0 411400 -408.53861 -408.53861 -4.0386526e-08 -6.4954197e-08 -2.1992444e-08 -3.4212937e-08 -408.53861 0 411471 -408.53861 -408.53861 -2.3880231e-09 -4.8105688e-09 2.5725277e-09 -4.9260281e-09 -408.53861 0 Loop time of 1.12085 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.535902109 -408.53861499 -408.53861499 Force two-norm initial, final = 0.682375 7.7254e-12 Force max component initial, final = 0.607596 4.2165e-12 Final line search alpha, max atom move = 1 4.2165e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94895 | 0.94895 | 0.94895 | 0.0 | 84.66 Neigh | 0.047126 | 0.047126 | 0.047126 | 0.0 | 4.20 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 2.92 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.08 Other | | 0.09097 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 411471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411471 -408.59431 -408.59431 -209.02729 209.09256 -178.8708 -657.30364 -408.59431 0 411500 -408.5963 -408.5963 43.4308 39.641061 29.933286 60.718054 -408.5963 0 411600 -408.59643 -408.59643 2.737192 4.9040859 2.6298452 0.6776451 -408.59643 0 411700 -408.59643 -408.59643 0.84022602 1.5317949 2.0701993 -1.0813161 -408.59643 0 411800 -408.59643 -408.59643 0.27432647 1.333534 -0.25768592 -0.25286869 -408.59643 0 411900 -408.59643 -408.59643 -0.012879846 -0.20656924 0.033069932 0.13485977 -408.59643 0 411943 -408.59643 -408.59643 -0.0059427776 -0.016610225 0.0090054208 -0.010223529 -408.59643 0 Loop time of 0.553901 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.594308989 -408.596433014 -408.596433014 Force two-norm initial, final = 0.63356 3.34102e-05 Force max component initial, final = 0.562433 1.42065e-05 Final line search alpha, max atom move = 1 1.42065e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46799 | 0.46799 | 0.46799 | 0.0 | 84.49 Neigh | 0.024496 | 0.024496 | 0.024496 | 0.0 | 4.42 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 2.89 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.08 Other | | 0.04486 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 411943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411943 -408.64125 -408.64125 -165.74991 188.17678 -162.48035 -522.94616 -408.64125 0 412000 -408.64259 -408.64259 -5.9701032 -34.713712 17.050769 -0.24736603 -408.64259 0 412100 -408.64262 -408.64262 -0.10453653 -0.56118913 -0.0061402678 0.25371982 -408.64262 0 412200 -408.64262 -408.64262 0.062810583 0.11015052 0.037411752 0.040869478 -408.64262 0 412300 -408.64262 -408.64262 0.0067647425 -0.020720559 0.031016465 0.0099983212 -408.64262 0 412400 -408.64262 -408.64262 0.00049133726 0.00045047107 0.00054086388 0.00048267684 -408.64262 0 412500 -408.64262 -408.64262 6.6996714e-06 1.1320233e-05 8.796107e-06 -1.732565e-08 -408.64262 0 412600 -408.64262 -408.64262 -9.2814965e-07 -1.0736943e-06 -7.4600653e-07 -9.6474815e-07 -408.64262 0 412674 -408.64262 -408.64262 2.1414793e-09 -4.0086148e-09 9.5605049e-09 8.7254765e-10 -408.64262 0 Loop time of 0.854214 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.641254798 -408.642617377 -408.642617377 Force two-norm initial, final = 0.514285 2.22521e-11 Force max component initial, final = 0.447387 8.17899e-12 Final line search alpha, max atom move = 1 8.17899e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73387 | 0.73387 | 0.73387 | 0.0 | 85.91 Neigh | 0.023959 | 0.023959 | 0.023959 | 0.0 | 2.80 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 2.85 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.08 Other | | 0.07128 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 412674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412674 -408.67013 -408.67013 -100.20212 149.74855 -131.72934 -318.62556 -408.67013 0 412700 -408.67059 -408.67059 -32.701864 19.312464 -57.487988 -59.930068 -408.67059 0 412800 -408.67064 -408.67064 -0.83276518 2.2718734 -3.6284357 -1.1417332 -408.67064 0 412900 -408.67064 -408.67064 -0.20353632 -0.63463301 1.1802724 -1.1562484 -408.67064 0 413000 -408.67064 -408.67064 0.57138679 0.53333842 0.11039966 1.0704223 -408.67064 0 413100 -408.67064 -408.67064 -0.11615678 -0.019897898 -0.045519592 -0.28305285 -408.67064 0 413200 -408.67064 -408.67064 0.0028391302 0.02777185 -0.054088658 0.034834199 -408.67064 0 413300 -408.67064 -408.67064 0.013100485 0.016613737 0.020585516 0.0021022015 -408.67064 0 413400 -408.67064 -408.67064 2.3249729e-08 -2.8679026e-05 2.6220978e-05 2.5277967e-06 -408.67064 0 413467 -408.67064 -408.67064 -4.8725127e-08 -9.2355723e-09 1.5387691e-08 -1.523275e-07 -408.67064 0 Loop time of 0.932366 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670128941 -408.670644142 -408.670644142 Force two-norm initial, final = 0.332562 1.33197e-10 Force max component initial, final = 0.27255 1.3031e-10 Final line search alpha, max atom move = 1 1.3031e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80479 | 0.80479 | 0.80479 | 0.0 | 86.32 Neigh | 0.021821 | 0.021821 | 0.021821 | 0.0 | 2.34 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 2.83 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.0785 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 413467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413467 -408.67578 -408.67578 -18.341486 94.75383 -89.154735 -60.623554 -408.67578 0 413500 -408.6758 -408.6758 -2.3878405 -1.4691146 -2.5213543 -3.1730526 -408.6758 0 413600 -408.6758 -408.6758 -0.047587843 -0.0089671867 -0.0020213921 -0.13177495 -408.6758 0 413700 -408.6758 -408.6758 -0.03993013 -0.12276234 0.065953187 -0.062981241 -408.6758 0 413800 -408.6758 -408.6758 -0.13118145 -0.17106008 -0.15003518 -0.072449098 -408.6758 0 413900 -408.6758 -408.6758 6.556252e-06 0.00030575404 0.00014506198 -0.00043114727 -408.6758 0 414000 -408.6758 -408.6758 -1.4375218e-07 2.6694964e-06 -1.0058921e-05 6.9581683e-06 -408.6758 0 414100 -408.6758 -408.6758 4.6145263e-08 4.0059938e-08 4.2965092e-08 5.541076e-08 -408.6758 0 414197 -408.6758 -408.6758 -1.0490636e-08 -8.0680905e-09 -1.5373895e-08 -8.0299225e-09 -408.6758 0 Loop time of 0.839797 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675779254 -408.675803676 -408.675803676 Force two-norm initial, final = 0.123794 1.6496e-11 Force max component initial, final = 0.0810453 1.31505e-11 Final line search alpha, max atom move = 1 1.31505e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74178 | 0.74178 | 0.74178 | 0.0 | 88.33 Neigh | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.22 Comm | 0.023164 | 0.023164 | 0.023164 | 0.0 | 2.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.07208 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 414197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414197 -408.65543 -408.65543 75.423268 31.360279 -37.511297 232.42082 -408.65543 0 414200 -408.65546 -408.65546 124.25417 67.004799 94.299504 211.45821 -408.65546 0 414300 -408.65568 -408.65568 0.44117843 0.36815046 0.45992937 0.49545545 -408.65568 0 414400 -408.65568 -408.65568 0.035775314 -0.08172865 0.07348691 0.11556768 -408.65568 0 414500 -408.65568 -408.65568 -0.025909868 -0.016384572 -0.047447386 -0.013897646 -408.65568 0 414600 -408.65568 -408.65568 8.2269677e-05 -0.00078564501 -0.00015869054 0.0011911446 -408.65568 0 414700 -408.65568 -408.65568 -6.6069688e-08 -1.7573842e-07 -2.4307602e-07 2.2060537e-07 -408.65568 0 414797 -408.65568 -408.65568 -4.0969206e-09 -2.4704567e-09 -4.4807885e-10 -9.3722263e-09 -408.65568 0 Loop time of 0.698209 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.655428401 -408.655678749 -408.655678749 Force two-norm initial, final = 0.21218 8.73233e-12 Force max component initial, final = 0.198792 8.01574e-12 Final line search alpha, max atom move = 1 8.01574e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60936 | 0.60936 | 0.60936 | 0.0 | 87.27 Neigh | 0.0089259 | 0.0089259 | 0.0089259 | 0.0 | 1.28 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.08 Other | | 0.05984 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 414797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414797 -408.61146 -408.61146 162.08774 -36.280985 14.632664 507.91153 -408.61146 0 414800 -408.61161 -408.61161 286.94998 216.37938 162.96114 481.50944 -408.61161 0 414900 -408.61265 -408.61265 -0.59562458 -2.7126389 -0.00015500276 0.9259202 -408.61265 0 415000 -408.61265 -408.61265 4.0664013 5.5399181 2.2488426 4.4104432 -408.61265 0 415100 -408.61265 -408.61265 0.026965863 -0.069696784 0.15294929 -0.0023549144 -408.61265 0 415200 -408.61265 -408.61265 0.00013699121 0.0057823401 -0.0016466089 -0.0037247575 -408.61265 0 415268 -408.61265 -408.61265 6.82536e-09 3.2463097e-06 1.2047709e-06 -4.4306046e-06 -408.61265 0 Loop time of 0.544373 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.611460862 -408.612648772 -408.612648772 Force two-norm initial, final = 0.456174 5.13535e-09 Force max component initial, final = 0.434448 3.78933e-09 Final line search alpha, max atom move = 1 3.78933e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45773 | 0.45773 | 0.45773 | 0.0 | 84.08 Neigh | 0.0265 | 0.0265 | 0.0265 | 0.0 | 4.87 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 2.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04363 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 415268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415268 -408.54864 -408.54864 237.06809 -93.693043 63.20793 741.68938 -408.54864 0 415270 -408.54873 -408.54873 9.790107 -214.46265 -95.948511 339.78148 -408.54873 0 Loop time of 0.0319359 on 1 procs for 2 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.548642527 -408.548733316 -408.548733316 Force two-norm initial, final = 0.670956 0.403448 Force max component initial, final = 0.634494 0.290671 Final line search alpha, max atom move = 6.56187e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026498 | 0.026498 | 0.026498 | 0.0 | 82.97 Neigh | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 5.63 Comm | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002673 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 415270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415270 -408.46587 -408.46587 315.37727 -364.90068 4.2267406 1306.8058 -408.46587 0 415297 -408.47709 -408.47709 42.535036 88.975138 15.917781 22.712188 -408.47709 0 Loop time of 0.0606351 on 1 procs for 27 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 = -408.465871368 -408.477092707 -408.477092707 Force two-norm initial, final = 1.24451 0.0879886 Force max component initial, final = 1.11812 0.0761803 Final line search alpha, max atom move = 1.00149e-06 7.62939e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044412 | 0.044412 | 0.044412 | 0.0 | 73.24 Neigh | 0.010076 | 0.010076 | 0.010076 | 0.0 | 16.62 Comm | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.004071 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 415297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415297 -408.39348 -408.39348 358.26149 -77.397232 132.62439 1019.5573 -408.39348 0 415300 -408.3941 -408.3941 622.1394 512.57111 350.46696 1003.3801 -408.3941 0 415400 -408.39987 -408.39987 -40.971209 2.7851576 -47.153296 -78.545487 -408.39987 0 415500 -408.40007 -408.40007 -3.7345813 -12.373099 8.6096559 -7.4403012 -408.40007 0 415600 -408.40008 -408.40008 -0.71493414 -0.28084426 -0.93430156 -0.9296566 -408.40008 0 415700 -408.40008 -408.40008 0.00030177256 -0.019278999 0.015866255 0.0043180607 -408.40008 0 415707 -408.40008 -408.40008 -0.02263053 -0.029462608 -0.022167037 -0.016261945 -408.40008 0 Loop time of 0.514745 on 1 procs for 410 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.393484279 -408.400075161 -408.400075161 Force two-norm initial, final = 0.926205 4.41307e-05 Force max component initial, final = 0.872543 2.52266e-05 Final line search alpha, max atom move = 1 2.52266e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41436 | 0.41436 | 0.41436 | 0.0 | 80.50 Neigh | 0.043623 | 0.043623 | 0.043623 | 0.0 | 8.47 Comm | 0.01593 | 0.01593 | 0.01593 | 0.0 | 3.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.08 Other | | 0.04034 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 415707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415707 -408.3637 -408.3637 140.97902 43.686531 -63.094085 442.34462 -408.3637 0 415800 -408.36455 -408.36455 16.653333 7.8425577 39.162041 2.9554012 -408.36455 0 415900 -408.36456 -408.36456 1.3133463 1.6062462 0.91470524 1.4190874 -408.36456 0 416000 -408.36456 -408.36456 -0.029677033 -0.37347716 0.018501186 0.26594487 -408.36456 0 416100 -408.36456 -408.36456 0.089145486 0.065583132 -0.26133469 0.46318802 -408.36456 0 416200 -408.36456 -408.36456 0.00094109469 0.0011706389 -0.00016864642 0.0018212915 -408.36456 0 416233 -408.36456 -408.36456 -0.0012373633 -0.0008239905 -0.0024217583 -0.00046634101 -408.36456 0 Loop time of 0.650457 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.363703838 -408.364556215 -408.364556215 Force two-norm initial, final = 0.40081 2.2473e-06 Force max component initial, final = 0.378675 2.07358e-06 Final line search alpha, max atom move = 1 2.07358e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55374 | 0.55374 | 0.55374 | 0.0 | 85.13 Neigh | 0.023283 | 0.023283 | 0.023283 | 0.0 | 3.58 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.83 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.0544 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 416233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416233 -408.28051 -408.28051 325.53917 -163.2012 106.41064 1033.4081 -408.28051 0 416300 -408.28493 -408.28493 -39.614282 -64.783259 -37.459647 -16.599941 -408.28493 0 416400 -408.28497 -408.28497 0.28225881 -0.17321938 2.0114942 -0.99149841 -408.28497 0 416500 -408.28497 -408.28497 0.49004346 -1.2135253 0.33053392 2.3531218 -408.28497 0 416600 -408.28497 -408.28497 0.31708506 0.33078614 0.37085383 0.24961521 -408.28497 0 416700 -408.28497 -408.28497 -0.019396303 0.004996647 -0.052750597 -0.010434959 -408.28497 0 416726 -408.28497 -408.28497 -0.0023529457 0.0068906576 -0.015400231 0.001450736 -408.28497 0 Loop time of 0.562279 on 1 procs for 493 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 = -408.28051256 -408.284974037 -408.284974037 Force two-norm initial, final = 0.938369 1.57171e-05 Force max component initial, final = 0.884775 1.31882e-05 Final line search alpha, max atom move = 1 1.31882e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46567 | 0.46567 | 0.46567 | 0.0 | 82.82 Neigh | 0.035873 | 0.035873 | 0.035873 | 0.0 | 6.38 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 2.95 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.08 Other | | 0.04358 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416726 -408.20773 -408.20773 304.76747 -157.26671 105.83387 965.73525 -408.20773 0 416750 -408.21121 -408.21121 104.98052 -12.713867 141.362 186.29342 -408.21121 0 Loop time of 0.048002 on 1 procs for 24 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.207732311 -408.211210386 -408.211210386 Force two-norm initial, final = 0.877552 0.201572 Force max component initial, final = 0.827076 0.159523 Final line search alpha, max atom move = 2.74817e-07 4.38396e-08 Iterations, force evaluations = 24 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039079 | 0.039079 | 0.039079 | 0.0 | 81.41 Neigh | 0.0039828 | 0.0039828 | 0.0039828 | 0.0 | 8.30 Comm | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.003422 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416750 -408.14255 -408.14255 380.36389 -161.47145 240.34366 1062.2195 -408.14255 0 416800 -408.1466 -408.1466 -191.71346 -193.27075 -129.11628 -252.75335 -408.1466 0 416900 -408.14692 -408.14692 -0.65779876 -4.6245036 5.5746917 -2.9235844 -408.14692 0 417000 -408.14692 -408.14692 -0.45678431 0.46449169 -2.2997775 0.46493282 -408.14692 0 417100 -408.14692 -408.14692 0.04653055 0.017903325 -0.032094392 0.15378272 -408.14692 0 417200 -408.14692 -408.14692 -0.00013416495 0.001748297 -0.0038357966 0.0016850048 -408.14692 0 417300 -408.14692 -408.14692 -5.0482819e-07 8.9407872e-06 1.4296355e-06 -1.1884907e-05 -408.14692 0 417400 -408.14692 -408.14692 2.2597848e-09 -1.8785814e-09 7.9661474e-09 6.9178832e-10 -408.14692 0 417500 -408.14692 -408.14692 -4.6768613e-09 -2.5354312e-09 -2.7274234e-09 -8.7677293e-09 -408.14692 0 417541 -408.14692 -408.14692 5.6952662e-09 4.6647794e-09 1.2296018e-08 1.2500117e-10 -408.14692 0 Loop time of 0.929069 on 1 procs for 791 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 = -408.142545904 -408.146921644 -408.146921644 Force two-norm initial, final = 0.967974 1.17895e-11 Force max component initial, final = 0.909888 1.05349e-11 Final line search alpha, max atom move = 1 1.05349e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76639 | 0.76639 | 0.76639 | 0.0 | 82.49 Neigh | 0.061762 | 0.061762 | 0.061762 | 0.0 | 6.65 Comm | 0.027717 | 0.027717 | 0.027717 | 0.0 | 2.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.08 Other | | 0.07228 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 417541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417541 -408.09133 -408.09133 226.43217 -121.68356 83.685733 717.29432 -408.09133 0 417600 -408.09338 -408.09338 -21.707099 -22.663317 -45.624768 3.1667879 -408.09338 0 417700 -408.09344 -408.09344 -1.2567673 -1.7712841 -1.221735 -0.77728298 -408.09344 0 417800 -408.09344 -408.09344 0.24580014 -0.5045071 0.3289938 0.91291372 -408.09344 0 417900 -408.09344 -408.09344 0.022686948 0.12268605 -0.086048866 0.031423658 -408.09344 0 418000 -408.09344 -408.09344 0.00041356224 -0.00077128341 0.00030117776 0.0017107924 -408.09344 0 418072 -408.09344 -408.09344 -0.0056821508 -0.006049204 -0.0045978537 -0.0063993946 -408.09344 0 Loop time of 0.596516 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.091331492 -408.093439544 -408.093439544 Force two-norm initial, final = 0.65228 8.57848e-06 Force max component initial, final = 0.614638 5.48312e-06 Final line search alpha, max atom move = 1 5.48312e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.505 | 0.505 | 0.505 | 0.0 | 84.66 Neigh | 0.026498 | 0.026498 | 0.026498 | 0.0 | 4.44 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 2.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.08 Other | | 0.04718 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 418072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418072 -408.05067 -408.05067 176.18686 -98.447641 66.540838 560.46739 -408.05067 0 418100 -408.05186 -408.05186 37.502647 -1.5781729 166.81042 -52.724309 -408.05186 0 418200 -408.05196 -408.05196 3.2036142 3.2007055 2.8258489 3.5842884 -408.05196 0 418300 -408.05196 -408.05196 -0.52954835 -0.96892031 0.46798447 -1.0877092 -408.05196 0 418400 -408.05196 -408.05196 -0.53402602 -0.52797945 0.21830505 -1.2924037 -408.05196 0 418500 -408.05196 -408.05196 -0.057258357 -0.015961019 -0.060489676 -0.095324377 -408.05196 0 418600 -408.05196 -408.05196 -0.018622894 -0.016240352 -0.020243843 -0.019384488 -408.05196 0 418700 -408.05196 -408.05196 -0.00040318205 -0.00060550223 -0.00039767158 -0.00020637235 -408.05196 0 418800 -408.05196 -408.05196 -3.6732749e-06 -1.1140886e-05 2.8960018e-06 -2.7749399e-06 -408.05196 0 418900 -408.05196 -408.05196 1.1564695e-08 1.0567072e-08 9.1700822e-09 1.4956932e-08 -408.05196 0 418993 -408.05196 -408.05196 3.3325462e-09 8.0729555e-09 1.359562e-09 5.6512105e-10 -408.05196 0 Loop time of 1.004 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.050667305 -408.051956618 -408.051956618 Force two-norm initial, final = 0.51006 7.32841e-12 Force max component initial, final = 0.480362 6.92095e-12 Final line search alpha, max atom move = 1 6.92095e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86422 | 0.86422 | 0.86422 | 0.0 | 86.08 Neigh | 0.028502 | 0.028502 | 0.028502 | 0.0 | 2.84 Comm | 0.028712 | 0.028712 | 0.028712 | 0.0 | 2.86 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08151 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418993 -408.02201 -408.02201 125.13506 -67.711361 48.986277 394.13027 -408.02201 0 419000 -408.02243 -408.02243 36.153009 34.47254 50.684611 23.301877 -408.02243 0 419100 -408.02264 -408.02264 -0.35044733 4.3013275 -0.77517317 -4.5774963 -408.02264 0 419200 -408.02265 -408.02265 0.3135186 -0.9618559 0.019951952 1.8824597 -408.02265 0 419300 -408.02265 -408.02265 -0.69140669 -0.42204706 -0.64109586 -1.0110771 -408.02265 0 419400 -408.02265 -408.02265 -0.0017418703 -0.0016926458 -0.002397708 -0.0011352573 -408.02265 0 419430 -408.02265 -408.02265 -0.00022784885 -0.00019723509 0.00085663201 -0.0013429435 -408.02265 0 Loop time of 0.484386 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.022006193 -408.022646646 -408.022646646 Force two-norm initial, final = 0.358585 1.81408e-06 Force max component initial, final = 0.337858 1.15116e-06 Final line search alpha, max atom move = 1 1.15116e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40212 | 0.40212 | 0.40212 | 0.0 | 83.02 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 6.08 Comm | 0.01444 | 0.01444 | 0.01444 | 0.0 | 2.98 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.08 Other | | 0.03789 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 419430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419430 -408.00579 -408.00579 71.219411 -38.28063 29.51598 222.42288 -408.00579 0 419500 -408.006 -408.006 -0.58076811 0.4973164 -3.0769091 0.83728838 -408.006 0 419600 -408.006 -408.006 -0.036741926 0.16161911 -0.13883175 -0.13301314 -408.006 0 419700 -408.006 -408.006 -0.010607886 -0.076640248 0.020405028 0.024411562 -408.006 0 419800 -408.006 -408.006 -0.0002624725 0.0020595248 -0.0019962403 -0.00085070194 -408.006 0 419900 -408.006 -408.006 -2.12203e-07 -1.1249724e-06 -3.0299788e-07 7.913613e-07 -408.006 0 420000 -408.006 -408.006 1.110044e-09 -1.6094898e-09 -5.0413832e-10 5.44376e-09 -408.006 0 420002 -408.006 -408.006 3.942702e-09 3.0476115e-08 -1.0638734e-08 -8.0092749e-09 -408.006 0 Loop time of 0.619187 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.005790916 -408.005996229 -408.005996229 Force two-norm initial, final = 0.20252 2.88853e-11 Force max component initial, final = 0.190691 2.6131e-11 Final line search alpha, max atom move = 1 2.6131e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53923 | 0.53923 | 0.53923 | 0.0 | 87.09 Neigh | 0.010049 | 0.010049 | 0.010049 | 0.0 | 1.62 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 2.86 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05147 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 420002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420002 -408.00229 -408.00229 15.820616 -7.7459955 5.814871 49.392974 -408.00229 0 420100 -408.0023 -408.0023 -0.14490844 -0.15103149 -0.14626405 -0.13742979 -408.0023 0 420200 -408.0023 -408.0023 0.024807622 0.13450227 0.021014953 -0.081094362 -408.0023 0 420300 -408.0023 -408.0023 -0.0024250475 -0.0051569536 -0.013016132 0.010897943 -408.0023 0 420400 -408.0023 -408.0023 -4.9681906e-05 -0.00010294127 3.5101565e-06 -4.9614601e-05 -408.0023 0 420488 -408.0023 -408.0023 -3.0315277e-08 -3.925289e-08 -4.0127291e-08 -1.1565651e-08 -408.0023 0 Loop time of 0.788093 on 1 procs for 486 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 = -408.002292989 -408.002303116 -408.002303116 Force two-norm initial, final = 0.0447733 5.63798e-11 Force max component initial, final = 0.0423494 3.44055e-11 Final line search alpha, max atom move = 1 3.44055e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69201 | 0.69201 | 0.69201 | 0.0 | 87.81 Neigh | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.18 Comm | 0.015184 | 0.015184 | 0.015184 | 0.0 | 1.93 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.06 Other | | 0.07898 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 420488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420488 -408.01175 -408.01175 -40.405531 23.937075 -15.979734 -129.17393 -408.01175 0 420500 -408.01181 -408.01181 19.486639 36.397516 5.7272988 16.335103 -408.01181 0 420600 -408.01182 -408.01182 -1.127598 -1.2527121 -6.3540164 4.2239345 -408.01182 0 420700 -408.01182 -408.01182 0.26467001 -0.15047895 -0.12848498 1.072974 -408.01182 0 420800 -408.01182 -408.01182 -0.40228996 -0.16181837 -0.56988957 -0.47516193 -408.01182 0 420900 -408.01182 -408.01182 -0.0026206726 -0.005566028 0.0024595132 -0.004755503 -408.01182 0 420982 -408.01182 -408.01182 -0.0001150815 -7.3241441e-05 -6.9688614e-05 -0.00020231446 -408.01182 0 Loop time of 0.772022 on 1 procs for 494 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 = -408.011752807 -408.011818346 -408.011818346 Force two-norm initial, final = 0.117317 1.97377e-07 Force max component initial, final = 0.110755 1.73469e-07 Final line search alpha, max atom move = 1 1.73469e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66462 | 0.66462 | 0.66462 | 0.0 | 86.09 Neigh | 0.010625 | 0.010625 | 0.010625 | 0.0 | 1.38 Comm | 0.028518 | 0.028518 | 0.028518 | 0.0 | 3.69 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.07 Other | | 0.06759 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 420982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420982 -408.03354 -408.03354 -91.587537 50.202914 -36.761015 -288.20451 -408.03354 0 421000 -408.03385 -408.03385 -28.811045 -1.388688 -49.930632 -35.113815 -408.03385 0 421100 -408.03389 -408.03389 -1.100349 0.28193717 -2.9080072 -0.67497679 -408.03389 0 421200 -408.03389 -408.03389 -0.18805715 -1.0107851 0.0072334841 0.43938013 -408.03389 0 421300 -408.03389 -408.03389 0.051304505 0.041240625 0.078454536 0.034218354 -408.03389 0 421400 -408.03389 -408.03389 3.2708769e-05 0.00046604396 -0.00051744424 0.00014952658 -408.03389 0 421483 -408.03389 -408.03389 -1.5443452e-07 -1.7063735e-07 -1.0919608e-07 -1.8347012e-07 -408.03389 0 Loop time of 0.860033 on 1 procs for 501 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 = -408.033535863 -408.033892597 -408.033892597 Force two-norm initial, final = 0.262339 2.34808e-10 Force max component initial, final = 0.247099 1.57307e-10 Final line search alpha, max atom move = 1 1.57307e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70222 | 0.70222 | 0.70222 | 0.0 | 81.65 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.49 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 2.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.06 Other | | 0.1174 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421483 -408.06791 -408.06791 -143.14071 74.285352 -53.990861 -449.71662 -408.06791 0 421500 -408.06866 -408.06866 -0.15032808 56.259209 -109.9896 53.279411 -408.06866 0 421600 -408.06878 -408.06878 6.3425898 15.50418 -0.74164658 4.2652358 -408.06878 0 421700 -408.06878 -408.06878 0.33890611 0.43950825 0.38971336 0.18749672 -408.06878 0 421800 -408.06878 -408.06878 0.054623853 0.026203049 0.087758972 0.049909536 -408.06878 0 421900 -408.06878 -408.06878 0.034932211 -0.098877814 0.15606637 0.047608076 -408.06878 0 422000 -408.06878 -408.06878 0.0023789713 0.0014877056 0.0036988947 0.0019503137 -408.06878 0 422100 -408.06878 -408.06878 0.00021003959 0.00017667793 0.00020997695 0.00024346389 -408.06878 0 422200 -408.06878 -408.06878 1.1059501e-06 2.2199972e-06 2.1630748e-06 -1.0652218e-06 -408.06878 0 422277 -408.06878 -408.06878 -5.2559938e-09 -5.4558605e-09 -1.6456314e-09 -8.6664893e-09 -408.06878 0 Loop time of 1.34889 on 1 procs for 794 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 = -408.067905666 -408.068780131 -408.068780131 Force two-norm initial, final = 0.408357 9.85227e-12 Force max component initial, final = 0.385539 7.43004e-12 Final line search alpha, max atom move = 1 7.43004e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99543 | 0.99543 | 0.99543 | 0.0 | 73.80 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 9.28 Comm | 0.029166 | 0.029166 | 0.029166 | 0.0 | 2.16 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.07 Other | | 0.198 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 422277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422277 -408.11388 -408.11388 -187.3052 102.64984 -70.625816 -593.93963 -408.11388 0 422300 -408.11528 -408.11528 13.202338 -7.799395 20.133458 27.272951 -408.11528 0 422400 -408.11544 -408.11544 1.4713643 6.2187976 -2.7113825 0.90667793 -408.11544 0 422500 -408.11544 -408.11544 0.73053839 0.63833677 1.1534075 0.39987093 -408.11544 0 422600 -408.11544 -408.11544 0.2130196 0.62730941 -0.12430455 0.13605395 -408.11544 0 422700 -408.11544 -408.11544 -0.0028694384 -0.020115794 -0.0052622804 0.016769759 -408.11544 0 422800 -408.11544 -408.11544 -0.00019460554 -0.00075828507 -0.00057190955 0.00074637798 -408.11544 0 422900 -408.11544 -408.11544 8.2195769e-07 2.9465069e-06 4.0475343e-06 -4.5281681e-06 -408.11544 0 423000 -408.11544 -408.11544 2.6016366e-09 9.5875301e-10 1.5347313e-08 -8.5011561e-09 -408.11544 0 423088 -408.11544 -408.11544 1.9812174e-08 3.1493532e-08 9.4419425e-09 1.8501049e-08 -408.11544 0 Loop time of 1.38612 on 1 procs for 811 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 = -408.113879732 -408.115439065 -408.115439065 Force two-norm initial, final = 0.540194 3.27902e-11 Force max component initial, final = 0.509103 2.6987e-11 Final line search alpha, max atom move = 1 2.6987e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 87.62 Neigh | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.07 Comm | 0.041233 | 0.041233 | 0.041233 | 0.0 | 2.97 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1007 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423088 -408.17177 -408.17177 -232.84052 115.80239 -85.091713 -729.23224 -408.17177 0 423100 -408.1737 -408.1737 73.786542 -166.99766 4.7881139 383.56917 -408.1737 0 423200 -408.17414 -408.17414 -4.6547776 10.538114 -8.8420252 -15.660421 -408.17414 0 423300 -408.17415 -408.17415 0.68298542 1.1726073 0.29519162 0.58115737 -408.17415 0 423400 -408.17415 -408.17415 0.95594108 0.17495559 1.9696786 0.72318905 -408.17415 0 423500 -408.17415 -408.17415 -0.50766628 -0.78590013 -0.082800833 -0.65429787 -408.17415 0 423600 -408.17415 -408.17415 -0.0023546855 0.0029403396 -0.0087790752 -0.0012253209 -408.17415 0 423700 -408.17415 -408.17415 -0.00023923012 -0.0012261723 0.00060302 -9.4538035e-05 -408.17415 0 423800 -408.17415 -408.17415 -2.5711502e-05 -5.4479095e-05 4.9400004e-06 -2.7595411e-05 -408.17415 0 423900 -408.17415 -408.17415 -2.9658294e-09 6.3264077e-09 -3.2059821e-08 1.6835925e-08 -408.17415 0 423964 -408.17415 -408.17415 -3.3078608e-09 -5.019295e-09 -6.694019e-09 1.7897316e-09 -408.17415 0 Loop time of 2.09181 on 1 procs for 876 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 = -408.171770459 -408.174149867 -408.174149867 Force two-norm initial, final = 0.661776 7.93321e-12 Force max component initial, final = 0.624948 5.73563e-12 Final line search alpha, max atom move = 1 5.73563e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8323 | 1.8323 | 1.8323 | 0.0 | 87.60 Neigh | 0.072657 | 0.072657 | 0.072657 | 0.0 | 3.47 Comm | 0.0519 | 0.0519 | 0.0519 | 0.0 | 2.48 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.04 Other | | 0.1338 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 423964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423964 -408.23929 -408.23929 -264.49045 136.79416 -94.497102 -835.76841 -408.23929 0 424000 -408.24225 -408.24225 20.293893 18.063947 37.446141 5.3715896 -408.24225 0 424100 -408.24248 -408.24248 2.2891152 9.5702584 0.66829639 -3.3712093 -408.24248 0 424200 -408.24248 -408.24248 -0.73007505 -3.0595946 0.1572681 0.71210134 -408.24248 0 424300 -408.24248 -408.24248 0.001098494 -0.016752377 -0.012315447 0.032363306 -408.24248 0 424400 -408.24248 -408.24248 -9.9896958e-06 -0.00062861772 0.00028498761 0.00031366103 -408.24248 0 424500 -408.24248 -408.24248 -9.4143457e-07 -2.2948626e-05 -6.0415305e-05 8.0539627e-05 -408.24248 0 424531 -408.24248 -408.24248 -4.7539954e-07 1.3224935e-05 2.7028191e-06 -1.7353953e-05 -408.24248 0 Loop time of 0.838298 on 1 procs for 567 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 = -408.239286546 -408.242478038 -408.242478038 Force two-norm initial, final = 0.759163 1.99196e-08 Force max component initial, final = 0.716078 1.48703e-08 Final line search alpha, max atom move = 1 1.48703e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69122 | 0.69122 | 0.69122 | 0.0 | 82.46 Neigh | 0.04325 | 0.04325 | 0.04325 | 0.0 | 5.16 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 3.85 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.07074 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 424531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424531 -408.31477 -408.31477 -288.8674 141.37297 -95.671407 -912.30375 -408.31477 0 424600 -408.31896 -408.31896 -35.62499 -45.870119 -38.799235 -22.205616 -408.31896 0 424700 -408.31905 -408.31905 -8.9844358 -13.463006 -8.7149768 -4.775325 -408.31905 0 424800 -408.31905 -408.31905 0.0079252517 -0.1259584 0.021620268 0.12811389 -408.31905 0 424900 -408.31905 -408.31905 -0.0045772433 -0.02987658 -0.017471682 0.033616532 -408.31905 0 425000 -408.31905 -408.31905 4.7921267e-05 0.00039787901 -0.0011227151 0.00086859991 -408.31905 0 425100 -408.31905 -408.31905 2.6610693e-05 4.5519883e-05 0.00015908509 -0.00012477289 -408.31905 0 425200 -408.31905 -408.31905 -1.808089e-06 -9.3824092e-06 3.0160579e-06 9.4208441e-07 -408.31905 0 425274 -408.31905 -408.31905 -3.0720893e-08 -1.7822504e-07 -7.862807e-08 1.6469043e-07 -408.31905 0 Loop time of 1.1618 on 1 procs for 743 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 = -408.31477179 -408.319047178 -408.319047178 Force two-norm initial, final = 0.827559 2.22565e-10 Force max component initial, final = 0.781442 1.52586e-10 Final line search alpha, max atom move = 1 1.52586e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98582 | 0.98582 | 0.98582 | 0.0 | 84.85 Neigh | 0.049016 | 0.049016 | 0.049016 | 0.0 | 4.22 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 2.74 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.07 Other | | 0.09419 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 425274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425274 -408.39557 -408.39557 -300.51634 141.0781 -92.355963 -950.27116 -408.39557 0 425300 -408.3994 -408.3994 -19.786481 3.9228961 -70.854903 7.5725637 -408.3994 0 425400 -408.39984 -408.39984 -7.7764259 -15.892839 -14.888793 7.452354 -408.39984 0 425500 -408.39986 -408.39986 0.45861707 0.3921788 0.54634776 0.43732465 -408.39986 0 425600 -408.39986 -408.39986 -0.021288854 -0.02480161 -0.021429799 -0.017635153 -408.39986 0 425685 -408.39986 -408.39986 0.00047458767 -0.00031961847 -0.0016784363 0.0034218178 -408.39986 0 Loop time of 0.628662 on 1 procs for 411 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 = -408.395570942 -408.39985615 -408.39985615 Force two-norm initial, final = 0.861129 3.28689e-06 Force max component initial, final = 0.813729 2.93062e-06 Final line search alpha, max atom move = 1 2.93062e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50778 | 0.50778 | 0.50778 | 0.0 | 80.77 Neigh | 0.04809 | 0.04809 | 0.04809 | 0.0 | 7.65 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 3.04 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.08 Other | | 0.05309 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 425685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425685 -408.47744 -408.47744 -301.58635 123.8825 -86.745992 -941.89557 -408.47744 0 425700 -408.48099 -408.48099 51.833823 45.160242 59.079912 51.261314 -408.48099 0 425800 -408.48169 -408.48169 -1.4371563 0.22322149 -8.1830437 3.6483534 -408.48169 0 425900 -408.4817 -408.4817 -0.50410962 0.82876539 -0.7746406 -1.5664536 -408.4817 0 426000 -408.4817 -408.4817 -0.38867303 -0.88568854 0.030122854 -0.3104534 -408.4817 0 426100 -408.4817 -408.4817 -0.092009761 0.22616599 -0.22828986 -0.27390542 -408.4817 0 426200 -408.4817 -408.4817 -0.039595539 -0.090141182 -0.14908429 0.12043886 -408.4817 0 426297 -408.4817 -408.4817 0.03471951 0.030008194 0.052469134 0.021681202 -408.4817 0 Loop time of 0.90981 on 1 procs for 612 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 = -408.477444611 -408.481696093 -408.481696093 Force two-norm initial, final = 0.851591 6.32691e-05 Force max component initial, final = 0.806324 4.49072e-05 Final line search alpha, max atom move = 1 4.49072e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76761 | 0.76761 | 0.76761 | 0.0 | 84.37 Neigh | 0.037728 | 0.037728 | 0.037728 | 0.0 | 4.15 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.07764 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 426297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426297 -408.55384 -408.55384 -275.12302 94.423242 -59.035488 -860.75682 -408.55384 0 426300 -408.55431 -408.55431 312.91195 -203.87084 187.89516 954.71154 -408.55431 0 426400 -408.55744 -408.55744 -1.3922321 -3.2816241 -0.038223604 -0.85684864 -408.55744 0 426500 -408.55744 -408.55744 -0.40165793 -1.3973593 0.22847118 -0.03608567 -408.55744 0 426600 -408.55744 -408.55744 -0.01799905 0.13401541 -0.041034058 -0.1469785 -408.55744 0 426700 -408.55744 -408.55744 -0.017306837 -0.033374537 -0.012598473 -0.0059475013 -408.55744 0 426800 -408.55744 -408.55744 -0.00012837948 -0.00017210218 -0.00049451266 0.00028147639 -408.55744 0 426900 -408.55744 -408.55744 -2.2784687e-05 -1.2059576e-05 -4.3861555e-05 -1.243293e-05 -408.55744 0 427000 -408.55744 -408.55744 -2.8588632e-07 -7.2856537e-07 -1.9723438e-07 6.8140775e-08 -408.55744 0 427100 -408.55744 -408.55744 -7.6393352e-09 -8.0221153e-10 2.6095634e-09 -2.4725357e-08 -408.55744 0 427200 -408.55744 -408.55744 1.8205386e-09 -6.6070632e-09 5.7333028e-09 6.3353763e-09 -408.55744 0 427202 -408.55744 -408.55744 -1.2534014e-09 2.6596114e-10 -2.2633671e-09 -1.7627983e-09 -408.55744 0 Loop time of 1.57459 on 1 procs for 905 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 = -408.553835293 -408.557440994 -408.557440994 Force two-norm initial, final = 0.775755 2.83034e-12 Force max component initial, final = 0.736659 1.93666e-12 Final line search alpha, max atom move = 1 1.93666e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 82.13 Neigh | 0.095681 | 0.095681 | 0.095681 | 0.0 | 6.08 Comm | 0.073069 | 0.073069 | 0.073069 | 0.0 | 4.64 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.06 Other | | 0.1115 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 427202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427202 -408.61821 -408.61821 -228.66327 48.912583 -22.657352 -712.24503 -408.61821 0 427300 -408.62127 -408.62127 16.378495 37.074471 16.697932 -4.6369162 -408.62127 0 427400 -408.62129 -408.62129 0.44049322 0.18356608 0.78207566 0.3558379 -408.62129 0 427500 -408.62129 -408.62129 0.29134768 0.22627931 0.32627049 0.32149324 -408.62129 0 427600 -408.62129 -408.62129 0.02186173 0.068348289 0.090813975 -0.093577075 -408.62129 0 427700 -408.62129 -408.62129 0.055692806 0.045289319 -0.040381097 0.1621702 -408.62129 0 427800 -408.62129 -408.62129 0.027001322 0.02564135 0.0029007003 0.052461916 -408.62129 0 427900 -408.62129 -408.62129 0.0086513552 0.012487743 -0.034025675 0.047491997 -408.62129 0 428000 -408.62129 -408.62129 -3.502697e-05 -9.0210651e-05 -1.800972e-05 3.1394605e-06 -408.62129 0 428100 -408.62129 -408.62129 2.1064502e-07 2.7585362e-07 1.5560671e-07 2.0047472e-07 -408.62129 0 428134 -408.62129 -408.62129 -5.2908092e-08 -9.4751611e-08 -3.8632233e-09 -6.0109441e-08 -408.62129 0 Loop time of 1.61431 on 1 procs for 932 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 = -408.618211177 -408.621291827 -408.621291827 Force two-norm initial, final = 0.639162 9.62981e-11 Force max component initial, final = 0.60941 8.10412e-11 Final line search alpha, max atom move = 1 8.10412e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 81.10 Neigh | 0.085696 | 0.085696 | 0.085696 | 0.0 | 5.31 Comm | 0.067505 | 0.067505 | 0.067505 | 0.0 | 4.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1508 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 428134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428134 -408.66437 -408.66437 -160.68086 -9.574884 24.573186 -497.04087 -408.66437 0 428200 -408.66557 -408.66557 -7.7245747 -14.482822 -6.415969 -2.2749333 -408.66557 0 428300 -408.66558 -408.66558 -0.16234386 0.33012365 -0.41034598 -0.40680925 -408.66558 0 428400 -408.66558 -408.66558 0.0054352763 0.020168719 0.0039242842 -0.0077871739 -408.66558 0 428500 -408.66558 -408.66558 -2.6649213e-06 -2.6089436e-05 2.248114e-05 -4.3864678e-06 -408.66558 0 428507 -408.66558 -408.66558 3.9657363e-05 9.4930104e-05 0.00010683338 -8.2791398e-05 -408.66558 0 Loop time of 0.66838 on 1 procs for 373 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.664374419 -408.665582986 -408.665582986 Force two-norm initial, final = 0.445725 3.74751e-07 Force max component initial, final = 0.425193 9.13757e-08 Final line search alpha, max atom move = 1 9.13757e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52531 | 0.52531 | 0.52531 | 0.0 | 78.59 Neigh | 0.062167 | 0.062167 | 0.062167 | 0.0 | 9.30 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 2.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.06589 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 428507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428507 -408.68545 -408.68545 -73.045901 -69.649304 79.388493 -228.87689 -408.68545 0 428600 -408.68571 -408.68571 -0.19687552 0.1984191 3.9684032 -4.7574488 -408.68571 0 428700 -408.68571 -408.68571 0.77995914 0.12512562 1.1055529 1.1091989 -408.68571 0 428800 -408.68571 -408.68571 0.34352583 0.51442978 0.1663278 0.34981991 -408.68571 0 428900 -408.68571 -408.68571 0.00066347542 -0.012237555 0.0043747914 0.0098531894 -408.68571 0 429000 -408.68571 -408.68571 3.254505e-05 3.1398236e-05 2.1404073e-05 4.4832842e-05 -408.68571 0 429049 -408.68571 -408.68571 6.0797349e-08 -2.8709245e-09 1.2640347e-07 5.8859497e-08 -408.68571 0 Loop time of 0.862027 on 1 procs for 542 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 = -408.685453476 -408.685713523 -408.685713523 Force two-norm initial, final = 0.224261 1.21024e-10 Force max component initial, final = 0.195767 1.08103e-10 Final line search alpha, max atom move = 1 1.08103e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72705 | 0.72705 | 0.72705 | 0.0 | 84.34 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 2.18 Comm | 0.035057 | 0.035057 | 0.035057 | 0.0 | 4.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.06 Other | | 0.08044 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 429049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429049 -408.68212 -408.68212 9.6028367 -146.37298 128.2347 46.946793 -408.68212 0 429100 -408.68214 -408.68214 -0.42720914 -2.3460453 0.14551655 0.91890129 -408.68214 0 429200 -408.68214 -408.68214 0.0017464468 0.0034624684 0.0049748028 -0.0031979309 -408.68214 0 429300 -408.68214 -408.68214 0.00016341415 0.0010661627 -0.0011499153 0.00057399502 -408.68214 0 429400 -408.68214 -408.68214 3.9078009e-05 -2.181484e-05 0.00016504748 -2.599861e-05 -408.68214 0 429462 -408.68214 -408.68214 -3.4551833e-07 -3.5094209e-07 -3.3969957e-07 -3.4591334e-07 -408.68214 0 Loop time of 0.753546 on 1 procs for 413 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 = -408.682117484 -408.682143532 -408.682143532 Force two-norm initial, final = 0.171711 5.76954e-10 Force max component initial, final = 0.125191 3.00198e-10 Final line search alpha, max atom move = 1 3.00198e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65687 | 0.65687 | 0.65687 | 0.0 | 87.17 Neigh | 0.0032833 | 0.0032833 | 0.0032833 | 0.0 | 0.44 Comm | 0.012888 | 0.012888 | 0.012888 | 0.0 | 1.71 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.05 Other | | 0.08001 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 429462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429462 -408.6544 -408.6544 100.84105 -195.40124 175.73285 322.19155 -408.6544 0 429500 -408.65487 -408.65487 35.638779 53.144916 49.54877 4.2226504 -408.65487 0 429600 -408.6549 -408.6549 0.95517324 0.44256921 1.206706 1.2162445 -408.6549 0 429700 -408.6549 -408.6549 0.10159678 0.76537503 -0.040151179 -0.42043352 -408.6549 0 429800 -408.6549 -408.6549 -0.1535991 -0.079140153 0.0088169998 -0.39047415 -408.6549 0 429900 -408.6549 -408.6549 0.014557015 0.024936706 -0.0022688034 0.021003142 -408.6549 0 430000 -408.6549 -408.6549 0.00018488272 0.00010940983 0.00026261644 0.0001826219 -408.6549 0 430023 -408.6549 -408.6549 -4.0229149e-07 -8.9108435e-08 -5.0064077e-06 3.8886417e-06 -408.6549 0 Loop time of 0.876569 on 1 procs for 561 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 = -408.654404652 -408.654903879 -408.654903879 Force two-norm initial, final = 0.365363 1.02445e-08 Force max component initial, final = 0.275568 4.2817e-09 Final line search alpha, max atom move = 1 4.2817e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6831 | 0.6831 | 0.6831 | 0.0 | 77.93 Neigh | 0.053512 | 0.053512 | 0.053512 | 0.0 | 6.10 Comm | 0.035981 | 0.035981 | 0.035981 | 0.0 | 4.10 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.07 Other | | 0.1032 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430023 -408.60929 -408.60929 166.83008 -229.84874 206.0723 524.26666 -408.60929 0 430100 -408.61057 -408.61057 2.3764854 0.31293741 4.072034 2.7444846 -408.61057 0 430200 -408.61059 -408.61059 -0.050198918 0.069396445 0.55785144 -0.77784463 -408.61059 0 430300 -408.61059 -408.61059 1.0282954 0.29645619 1.8487906 0.93963936 -408.61059 0 430400 -408.61059 -408.61059 0.0069898563 -0.0054602634 0.043900895 -0.017471063 -408.61059 0 430500 -408.61059 -408.61059 -0.0011241926 -0.00071362336 -0.0017289672 -0.0009299873 -408.61059 0 430600 -408.61059 -408.61059 -0.00015590038 -0.00024325914 -9.9570431e-05 -0.00012487156 -408.61059 0 430700 -408.61059 -408.61059 4.3993699e-09 -1.7622712e-08 -3.9989691e-09 3.4819791e-08 -408.61059 0 430800 -408.61059 -408.61059 1.2908121e-07 9.55554e-08 1.2312218e-07 1.6856606e-07 -408.61059 0 430838 -408.61059 -408.61059 1.1160354e-10 -5.0337246e-10 4.6894922e-09 -3.8513091e-09 -408.61059 0 Loop time of 1.11892 on 1 procs for 815 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 = -408.609292654 -408.610589126 -408.610589126 Force two-norm initial, final = 0.53867 5.79011e-12 Force max component initial, final = 0.448437 4.01116e-12 Final line search alpha, max atom move = 1 4.01116e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9495 | 0.9495 | 0.9495 | 0.0 | 84.86 Neigh | 0.034437 | 0.034437 | 0.034437 | 0.0 | 3.08 Comm | 0.052239 | 0.052239 | 0.052239 | 0.0 | 4.67 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.08179 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 430838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430838 -408.55398 -408.55398 208.59564 -249.48358 217.16611 658.1044 -408.55398 0 430842 -408.55442 -408.55442 235.59278 180.47421 49.449106 476.85501 -408.55442 0 Loop time of 0.0268369 on 1 procs for 4 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.553978935 -408.554422304 -408.554422304 Force two-norm initial, final = 0.653736 0.467375 Force max component initial, final = 0.562991 0.407877 Final line search alpha, max atom move = 4.51421e-08 1.84124e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0222 | 0.0222 | 0.0222 | 0.0 | 82.72 Neigh | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 7.09 Comm | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001924 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 430842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430842 -408.48894 -408.48894 477.42927 -84.842572 280.11797 1237.0124 -408.48894 0 430885 -408.49664 -408.49664 126.51555 106.65881 161.1515 111.73634 -408.49664 0 Loop time of 0.090492 on 1 procs for 43 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.488940797 -408.496636841 -408.496636841 Force two-norm initial, final = 1.14666 0.191803 Force max component initial, final = 1.05821 0.137896 Final line search alpha, max atom move = 1.94788e-07 2.68605e-08 Iterations, force evaluations = 43 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064376 | 0.064376 | 0.064376 | 0.0 | 71.14 Neigh | 0.016844 | 0.016844 | 0.016844 | 0.0 | 18.61 Comm | 0.0031538 | 0.0031538 | 0.0031538 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.07 Other | | 0.006059 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 430885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430885 -408.43539 -408.43539 359.53874 -129.2387 365.65012 842.2048 -408.43539 0 430900 -408.43756 -408.43756 300.32163 154.36459 434.3763 312.22401 -408.43756 0 431000 -408.43892 -408.43892 -10.193745 -14.936924 9.2501615 -24.894473 -408.43892 0 431100 -408.43895 -408.43895 11.678337 12.333922 3.9186208 18.782467 -408.43895 0 431200 -408.43895 -408.43895 -1.0952985 -0.83225227 -1.3149811 -1.1386623 -408.43895 0 431300 -408.43895 -408.43895 0.0059577106 0.03129682 -0.027239833 0.013816145 -408.43895 0 431400 -408.43895 -408.43895 0.00055604641 0.00081070099 0.00020972773 0.0006477105 -408.43895 0 431436 -408.43895 -408.43895 7.3379059e-06 -1.3380528e-05 8.8664233e-05 -5.3269987e-05 -408.43895 0 Loop time of 0.784012 on 1 procs for 551 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 = -408.435389237 -408.438954763 -408.438954763 Force two-norm initial, final = 0.816042 1.51119e-07 Force max component initial, final = 0.720674 7.58794e-08 Final line search alpha, max atom move = 1 7.58794e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66465 | 0.66465 | 0.66465 | 0.0 | 84.78 Neigh | 0.046561 | 0.046561 | 0.046561 | 0.0 | 5.94 Comm | 0.019993 | 0.019993 | 0.019993 | 0.0 | 2.55 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.05218 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 431436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431436 -408.38491 -408.38491 208.04887 -202.5926 175.58785 651.15137 -408.38491 0 431500 -408.38671 -408.38671 -11.158769 -13.402861 0.8749242 -20.948371 -408.38671 0 431600 -408.38676 -408.38676 0.49967563 0.82918453 0.34437406 0.3254683 -408.38676 0 431700 -408.38676 -408.38676 0.95203172 0.67554366 0.45500158 1.7255499 -408.38676 0 431800 -408.38676 -408.38676 -0.00038046756 0.0010730181 -0.0031074393 0.00089301855 -408.38676 0 431900 -408.38676 -408.38676 0.00068513217 0.0005509508 0.00083770678 0.00066673893 -408.38676 0 432000 -408.38676 -408.38676 6.0466935e-08 5.9587441e-08 5.4473747e-08 6.7339618e-08 -408.38676 0 432046 -408.38676 -408.38676 2.3891203e-09 1.1288033e-08 2.1830217e-09 -6.3036938e-09 -408.38676 0 Loop time of 0.76892 on 1 procs for 610 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.384911379 -408.386760797 -408.386760797 Force two-norm initial, final = 0.625774 1.19118e-11 Force max component initial, final = 0.557351 9.6655e-12 Final line search alpha, max atom move = 1 9.6655e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65858 | 0.65858 | 0.65858 | 0.0 | 85.65 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 3.70 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 2.60 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.08 Other | | 0.06123 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432046 -408.34203 -408.34203 173.57416 -163.03871 143.51623 540.24497 -408.34203 0 432049 -408.34211 -408.34211 -33.663181 -172.27036 -23.218048 94.498869 -408.34211 0 Loop time of 0.0284679 on 1 procs for 3 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.342031861 -408.342114641 -408.342114641 Force two-norm initial, final = 0.517981 0.21903 Force max component initial, final = 0.462505 0.147517 Final line search alpha, max atom move = 2.58594e-07 3.8147e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022592 | 0.022592 | 0.022592 | 0.0 | 79.36 Neigh | 0.0028529 | 0.0028529 | 0.0028529 | 0.0 | 10.02 Comm | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002107 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 432049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432049 -408.30595 -408.30595 107.34689 -303.51466 90.162577 535.39275 -408.30595 0 432100 -408.30971 -408.30971 15.901991 0.051353628 40.876206 6.7784121 -408.30971 0 432200 -408.30988 -408.30988 1.1181072 4.336502 -1.125858 0.14367751 -408.30988 0 432300 -408.30988 -408.30988 -4.1361093 -4.4765367 -6.3570314 -1.5747597 -408.30988 0 432400 -408.30988 -408.30988 0.1844007 -0.037243726 0.11469181 0.47575402 -408.30988 0 432486 -408.30988 -408.30988 8.8276299e-05 0.00043708109 0.0005344335 -0.00070668569 -408.30988 0 Loop time of 0.595538 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.305945664 -408.309884202 -408.309884202 Force two-norm initial, final = 0.589211 3.85509e-06 Force max component initial, final = 0.458419 8.21931e-07 Final line search alpha, max atom move = 1 8.21931e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 77.93 Neigh | 0.066021 | 0.066021 | 0.066021 | 0.0 | 11.09 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 3.16 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.08 Other | | 0.04606 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432486 -408.28786 -408.28786 87.359921 -80.615278 68.060313 274.63473 -408.28786 0 432500 -408.28813 -408.28813 21.542369 36.425764 6.450273 21.751071 -408.28813 0 432600 -408.28818 -408.28818 3.2950349 2.750637 0.20615725 6.9283104 -408.28818 0 432700 -408.28818 -408.28818 -0.64048405 0.033721304 -0.73033615 -1.2248373 -408.28818 0 432800 -408.28818 -408.28818 -0.0041885727 -0.02259157 0.0055226989 0.0045031535 -408.28818 0 432900 -408.28818 -408.28818 -0.00053161624 0.00080384275 -0.0023239482 -7.474321e-05 -408.28818 0 433000 -408.28818 -408.28818 -3.5285179e-07 -3.9089855e-06 9.4399851e-08 2.7560302e-06 -408.28818 0 433100 -408.28818 -408.28818 -2.0087967e-08 -1.0653875e-07 2.4146301e-08 2.2128547e-08 -408.28818 0 433113 -408.28818 -408.28818 3.8730516e-09 -4.7217554e-09 2.0769128e-09 1.4263997e-08 -408.28818 0 Loop time of 0.800996 on 1 procs for 627 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 = -408.287856099 -408.288184217 -408.288184217 Force two-norm initial, final = 0.261418 1.50135e-11 Force max component initial, final = 0.235181 1.22144e-11 Final line search alpha, max atom move = 1 1.22144e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68463 | 0.68463 | 0.68463 | 0.0 | 85.47 Neigh | 0.017457 | 0.017457 | 0.017457 | 0.0 | 2.18 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 2.67 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.07669 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433113 -408.27847 -408.27847 39.190193 -33.603787 30.489272 120.68509 -408.27847 0 433200 -408.27853 -408.27853 -3.2969211 -3.8883532 -3.0195751 -2.982835 -408.27853 0 433300 -408.27853 -408.27853 -0.07312413 0.086384798 0.2611434 -0.56690059 -408.27853 0 433400 -408.27853 -408.27853 0.16987335 0.12746922 0.11574349 0.26640734 -408.27853 0 433500 -408.27853 -408.27853 -0.10220368 -0.09031315 -0.076977757 -0.13932012 -408.27853 0 433600 -408.27853 -408.27853 -7.9861833e-05 -8.9448162e-05 -6.8292085e-05 -8.1845253e-05 -408.27853 0 433624 -408.27853 -408.27853 -1.8409513e-06 -1.5369508e-06 -7.7294877e-06 3.7435847e-06 -408.27853 0 Loop time of 0.715077 on 1 procs for 511 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 = -408.278467059 -408.27853088 -408.27853088 Force two-norm initial, final = 0.114582 1.62392e-08 Force max component initial, final = 0.103356 6.61978e-09 Final line search alpha, max atom move = 1 6.61978e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62835 | 0.62835 | 0.62835 | 0.0 | 87.87 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 1.55 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.53 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05695 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 433624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433624 -408.28136 -408.28136 -10.857336 11.598519 -8.3973591 -35.773168 -408.28136 0 433700 -408.28137 -408.28137 0.18359897 1.0062474 -0.44612619 -0.0093243205 -408.28137 0 433800 -408.28137 -408.28137 0.0035385161 0.010851223 -0.018392381 0.018156706 -408.28137 0 433900 -408.28137 -408.28137 0.00020653094 0.0024417793 -0.0022941188 0.00047193233 -408.28137 0 434000 -408.28137 -408.28137 -0.00072934956 -0.0007713579 -0.00078725907 -0.00062943171 -408.28137 0 434079 -408.28137 -408.28137 -1.9866307e-07 -2.4560839e-07 4.5271465e-08 -3.9565229e-07 -408.28137 0 Loop time of 0.542538 on 1 procs for 455 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 = -408.281360703 -408.281366301 -408.281366301 Force two-norm initial, final = 0.0341997 4.05104e-10 Force max component initial, final = 0.0306376 3.38855e-10 Final line search alpha, max atom move = 1 3.38855e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47673 | 0.47673 | 0.47673 | 0.0 | 87.87 Neigh | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 0.80 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 2.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.08 Other | | 0.04608 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 434079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434079 -408.29669 -408.29669 -61.279563 52.91727 -45.074992 -191.68097 -408.29669 0 434100 -408.29683 -408.29683 -3.4040959 -12.995069 4.3890819 -1.6063007 -408.29683 0 434200 -408.29685 -408.29685 -0.048902982 0.82398461 -0.76212151 -0.20857205 -408.29685 0 434300 -408.29685 -408.29685 -0.43953075 -0.88811827 0.20082224 -0.63129621 -408.29685 0 434400 -408.29685 -408.29685 -0.27155718 -0.25493769 -0.08856768 -0.47116618 -408.29685 0 434500 -408.29685 -408.29685 -4.8484129e-05 0.004505 0.0051873766 -0.009837829 -408.29685 0 434600 -408.29685 -408.29685 -1.2631439e-05 -3.8773781e-05 3.3716122e-05 -3.2836657e-05 -408.29685 0 434700 -408.29685 -408.29685 -2.4788326e-07 -8.9819789e-06 -4.5279342e-06 1.2766263e-05 -408.29685 0 434800 -408.29685 -408.29685 1.5897699e-08 -1.095862e-07 1.8537811e-07 -2.809881e-08 -408.29685 0 434827 -408.29685 -408.29685 -3.3135655e-08 -3.0552487e-08 -2.4796166e-08 -4.4058311e-08 -408.29685 0 Loop time of 0.991082 on 1 procs for 748 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 = -408.296687664 -408.296848432 -408.296848432 Force two-norm initial, final = 0.181041 5.58225e-11 Force max component initial, final = 0.164162 3.7734e-11 Final line search alpha, max atom move = 1 3.7734e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83762 | 0.83762 | 0.83762 | 0.0 | 84.52 Neigh | 0.05313 | 0.05313 | 0.05313 | 0.0 | 5.36 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.50 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.07469 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434827 -408.32366 -408.32366 -106.47042 97.335399 -83.454245 -333.29242 -408.32366 0 434900 -408.32415 -408.32415 -8.7486916 -9.6152529 -2.3069531 -14.323869 -408.32415 0 435000 -408.32416 -408.32416 -0.45863533 -0.5029172 -0.7221432 -0.15084559 -408.32416 0 435100 -408.32416 -408.32416 -0.50906788 -1.2391767 0.12178434 -0.40981123 -408.32416 0 435200 -408.32416 -408.32416 0.076359582 0.09383142 0.066387408 0.068859917 -408.32416 0 435239 -408.32416 -408.32416 -0.012828749 -0.015135225 -0.018698227 -0.0046527961 -408.32416 0 Loop time of 0.471957 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 = -408.323656642 -408.324157164 -408.324157164 Force two-norm initial, final = 0.317218 2.96494e-05 Force max component initial, final = 0.285426 1.60117e-05 Final line search alpha, max atom move = 1 1.60117e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40077 | 0.40077 | 0.40077 | 0.0 | 84.92 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 4.29 Comm | 0.013404 | 0.013404 | 0.013404 | 0.0 | 2.84 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.09 Other | | 0.03708 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 435239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435239 -408.36196 -408.36196 -150.25868 135.81937 -121.16226 -465.43314 -408.36196 0 435300 -408.36293 -408.36293 -5.6350963 -4.5227794 -10.512551 -1.8699581 -408.36293 0 435400 -408.36295 -408.36295 -0.053134901 -0.11622638 -0.070874674 0.027696349 -408.36295 0 435500 -408.36295 -408.36295 0.093825693 0.151412 0.095385535 0.034679542 -408.36295 0 435600 -408.36295 -408.36295 -6.6393146e-05 -6.3698932e-05 -6.2301472e-05 -7.3179033e-05 -408.36295 0 435700 -408.36295 -408.36295 -2.2673496e-08 -2.1361888e-09 -1.0868227e-08 -5.5016072e-08 -408.36295 0 435791 -408.36295 -408.36295 -3.5936961e-09 -3.7555304e-09 -1.9592489e-09 -5.0663088e-09 -408.36295 0 Loop time of 0.80787 on 1 procs for 552 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.361964474 -408.362949306 -408.362949306 Force two-norm initial, final = 0.443808 6.27762e-12 Force max component initial, final = 0.398548 4.33857e-12 Final line search alpha, max atom move = 1 4.33857e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66796 | 0.66796 | 0.66796 | 0.0 | 82.68 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 3.52 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 3.63 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.08151 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 435791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435791 -408.40925 -408.40925 -180.94581 171.70177 -147.87721 -566.66199 -408.40925 0 435800 -408.41029 -408.41029 88.054997 169.1063 63.080356 31.97833 -408.41029 0 435900 -408.41075 -408.41075 11.20408 13.528138 15.574845 4.5092578 -408.41075 0 436000 -408.41075 -408.41075 0.12070461 0.26191659 -0.13591673 0.23611397 -408.41075 0 436091 -408.41075 -408.41075 -0.020025511 -0.0055420948 -0.027505287 -0.027029152 -408.41075 0 Loop time of 0.562201 on 1 procs for 300 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 = -408.409247384 -408.410747939 -408.410747939 Force two-norm initial, final = 0.542329 3.59995e-05 Force max component initial, final = 0.485162 2.3547e-05 Final line search alpha, max atom move = 1 2.3547e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.462 | 0.462 | 0.462 | 0.0 | 82.18 Neigh | 0.055095 | 0.055095 | 0.055095 | 0.0 | 9.80 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 2.20 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.06 Other | | 0.03233 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436091 -408.46437 -408.46437 -208.80586 198.07412 -176.47924 -648.01244 -408.46437 0 436100 -408.46575 -408.46575 101.18518 199.09472 72.175459 32.285374 -408.46575 0 436200 -408.46635 -408.46635 -6.0720268 -29.450509 9.7535416 1.4808865 -408.46635 0 436300 -408.46693 -408.46693 2.0600642 0.57326427 4.1878732 1.419055 -408.46693 0 436400 -408.46693 -408.46693 0.15764494 0.43107298 0.28068767 -0.23882584 -408.46693 0 436500 -408.46693 -408.46693 0.027257657 -0.020082677 0.08536532 0.016490329 -408.46693 0 436600 -408.46693 -408.46693 0.01267539 -0.012918834 0.035579687 0.015365317 -408.46693 0 436700 -408.46693 -408.46693 0.001883446 -0.00059326243 0.0031068682 0.0031367322 -408.46693 0 436800 -408.46693 -408.46693 9.5699168e-06 -6.222587e-05 0.00027080315 -0.00017986753 -408.46693 0 436900 -408.46693 -408.46693 1.9606839e-08 8.2646622e-09 2.3579382e-08 2.6976473e-08 -408.46693 0 437000 -408.46693 -408.46693 -7.4729214e-12 -6.5817534e-09 5.8453803e-09 7.1395435e-10 -408.46693 0 437002 -408.46693 -408.46693 2.5408318e-09 2.2652025e-09 1.0354444e-09 4.3218486e-09 -408.46693 0 Loop time of 1.29806 on 1 procs for 911 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 = -408.46437419 -408.466927626 -408.466927626 Force two-norm initial, final = 0.621964 4.59635e-12 Force max component initial, final = 0.554719 3.70007e-12 Final line search alpha, max atom move = 1 3.70007e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 87.09 Neigh | 0.038555 | 0.038555 | 0.038555 | 0.0 | 2.97 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.50 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.07 Other | | 0.09533 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 437002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437002 -408.52365 -408.52365 -217.03613 223.29837 -195.23528 -679.17147 -408.52365 0 437100 -408.52584 -408.52584 -9.3393389 -5.1915121 -14.512137 -8.3143681 -408.52584 0 437200 -408.52587 -408.52587 -0.18522402 -1.5005298 -1.054782 1.9996398 -408.52587 0 437300 -408.52587 -408.52587 -0.35516225 0.36698375 -0.68888994 -0.74358055 -408.52587 0 437400 -408.52587 -408.52587 -0.33300459 -0.37521694 -0.33852935 -0.2852675 -408.52587 0 437500 -408.52587 -408.52587 -0.010519923 0.044329267 -0.04405366 -0.031835377 -408.52587 0 437600 -408.52587 -408.52587 -0.00029891032 -0.001361219 -0.00078467968 0.0012491677 -408.52587 0 437700 -408.52587 -408.52587 -0.00050082708 -0.0010549118 0.0015763572 -0.0020239267 -408.52587 0 437800 -408.52587 -408.52587 -9.5436554e-07 -7.8704506e-07 -1.3299891e-06 -7.4606245e-07 -408.52587 0 437896 -408.52587 -408.52587 1.7047863e-09 1.6812603e-09 1.3750114e-09 2.0580873e-09 -408.52587 0 Loop time of 1.18715 on 1 procs for 894 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 = -408.523651306 -408.52587085 -408.52587085 Force two-norm initial, final = 0.658229 3.16574e-12 Force max component initial, final = 0.58128 1.76168e-12 Final line search alpha, max atom move = 1 1.76168e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99971 | 0.99971 | 0.99971 | 0.0 | 84.21 Neigh | 0.052347 | 0.052347 | 0.052347 | 0.0 | 4.41 Comm | 0.030408 | 0.030408 | 0.030408 | 0.0 | 2.56 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.08 Other | | 0.1036 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 437896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437896 -408.58175 -408.58175 -211.20596 230.76226 -205.36706 -659.01308 -408.58175 0 437900 -408.58234 -408.58234 -701.03062 -990.08665 -242.74406 -870.26114 -408.58234 0 438000 -408.58387 -408.58387 7.6330032 2.9938094 0.84766255 19.057537 -408.58387 0 438100 -408.58388 -408.58388 0.40882546 -0.87332566 1.4007719 0.69903014 -408.58388 0 438200 -408.58388 -408.58388 -0.73566894 -0.90559677 -0.17666096 -1.1247491 -408.58388 0 438300 -408.58388 -408.58388 -0.0611393 -0.15955774 -0.19480031 0.17094015 -408.58388 0 438313 -408.58388 -408.58388 -0.0024389685 0.025904812 -0.025855798 -0.0073659194 -408.58388 0 Loop time of 1.04542 on 1 procs for 417 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 = -408.58174868 -408.583875562 -408.583875562 Force two-norm initial, final = 0.646156 3.84217e-05 Force max component initial, final = 0.563918 2.21567e-05 Final line search alpha, max atom move = 1 2.21567e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86895 | 0.86895 | 0.86895 | 0.0 | 83.12 Neigh | 0.045506 | 0.045506 | 0.045506 | 0.0 | 4.35 Comm | 0.071622 | 0.071622 | 0.071622 | 0.0 | 6.85 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.05 Other | | 0.05873 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438313 -408.63274 -408.63274 -181.07133 229.92914 -200.24314 -572.89998 -408.63274 0 438400 -408.63436 -408.63436 -1.2816128 -16.644635 6.8570978 5.9426984 -408.63436 0 438500 -408.63437 -408.63437 1.8912553 1.672996 1.5896842 2.4110858 -408.63437 0 438600 -408.63437 -408.63437 -0.4216858 -0.28190726 -0.59037725 -0.39277288 -408.63437 0 438700 -408.63437 -408.63437 0.004390145 0.005631057 0.0038392237 0.0037001544 -408.63437 0 438800 -408.63437 -408.63437 4.3338591e-08 3.3640266e-08 4.9572808e-08 4.6802698e-08 -408.63437 0 438854 -408.63437 -408.63437 1.9736042e-09 5.0134695e-09 -1.7757012e-09 2.6830444e-09 -408.63437 0 Loop time of 0.895074 on 1 procs for 541 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 = -408.632735639 -408.634371389 -408.634371389 Force two-norm initial, final = 0.575394 6.13078e-12 Force max component initial, final = 0.490141 4.28741e-12 Final line search alpha, max atom move = 1 4.28741e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68984 | 0.68984 | 0.68984 | 0.0 | 77.07 Neigh | 0.085573 | 0.085573 | 0.085573 | 0.0 | 9.56 Comm | 0.031542 | 0.031542 | 0.031542 | 0.0 | 3.52 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.08736 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438854 -408.67033 -408.67033 -131.52433 207.68488 -185.68064 -416.57724 -408.67033 0 438900 -408.67117 -408.67117 -7.7296505 -15.011946 6.4624108 -14.639417 -408.67117 0 439000 -408.67121 -408.67121 0.033017242 -1.4469686 1.5465485 -0.00052814763 -408.67121 0 439100 -408.67121 -408.67121 0.16737636 -0.51432987 0.78036427 0.23609469 -408.67121 0 439200 -408.67121 -408.67121 0.6653303 0.2839961 1.0638946 0.64810022 -408.67121 0 439300 -408.67121 -408.67121 0.0050880081 -0.069503308 0.058054292 0.026713041 -408.67121 0 439385 -408.67121 -408.67121 0.0018910962 0.0037370607 0.002663224 -0.00072699604 -408.67121 0 Loop time of 0.971896 on 1 procs for 531 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 = -408.670329489 -408.671213175 -408.671213175 Force two-norm initial, final = 0.442751 4.08263e-06 Force max component initial, final = 0.356346 3.1956e-06 Final line search alpha, max atom move = 1 3.1956e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82039 | 0.82039 | 0.82039 | 0.0 | 84.41 Neigh | 0.053264 | 0.053264 | 0.053264 | 0.0 | 5.48 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 2.94 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.05 Other | | 0.06901 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 439385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439385 -408.68763 -408.68763 -58.135915 170.0567 -152.51709 -191.94736 -408.68763 0 439400 -408.6878 -408.6878 15.349673 29.082957 5.4661189 11.499944 -408.6878 0 439500 -408.68783 -408.68783 -0.7462006 0.23338118 -1.6028517 -0.86913128 -408.68783 0 439600 -408.68783 -408.68783 -0.08482587 -0.096276271 0.30914621 -0.46734755 -408.68783 0 439700 -408.68783 -408.68783 0.006769611 -0.24751041 0.14554196 0.12227727 -408.68783 0 439800 -408.68783 -408.68783 -0.000931755 0.010471721 -0.016698545 0.003431559 -408.68783 0 439900 -408.68783 -408.68783 -1.3185165e-05 -2.4904509e-05 -4.1964912e-06 -1.0454495e-05 -408.68783 0 440000 -408.68783 -408.68783 -3.3099961e-09 -2.5340449e-09 -9.78859e-10 -6.4170844e-09 -408.68783 0 440033 -408.68783 -408.68783 1.7853741e-09 -1.180382e-08 1.0677416e-08 6.4825269e-09 -408.68783 0 Loop time of 0.783599 on 1 procs for 648 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 = -408.687629933 -408.687833334 -408.687833334 Force two-norm initial, final = 0.260342 1.51633e-11 Force max component initial, final = 0.164177 1.00938e-11 Final line search alpha, max atom move = 1 1.00938e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6673 | 0.6673 | 0.6673 | 0.0 | 85.16 Neigh | 0.020485 | 0.020485 | 0.020485 | 0.0 | 2.61 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 2.82 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.09 Other | | 0.07289 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 440033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440033 -408.68093 -408.68093 25.498286 108.30968 -109.98616 78.171335 -408.68093 0 440100 -408.68097 -408.68097 0.44938193 0.31338512 0.47221935 0.56254131 -408.68097 0 440200 -408.68097 -408.68097 0.29176309 1.0701947 -0.27268137 0.077775918 -408.68097 0 440300 -408.68097 -408.68097 0.33948943 0.77948455 -0.066733074 0.3057168 -408.68097 0 440400 -408.68097 -408.68097 -0.018190918 -0.043796429 -0.029018707 0.018242382 -408.68097 0 440500 -408.68097 -408.68097 -0.00090635473 -0.0053107578 0.00028809487 0.0023035987 -408.68097 0 440600 -408.68097 -408.68097 -7.1766531e-05 0.0002156027 -0.00018173202 -0.00024917027 -408.68097 0 440700 -408.68097 -408.68097 -7.5093818e-07 -2.7830021e-07 -5.0929824e-07 -1.4652161e-06 -408.68097 0 440800 -408.68097 -408.68097 -2.7347636e-09 4.5118927e-09 -2.2120797e-09 -1.0504104e-08 -408.68097 0 440900 -408.68097 -408.68097 -8.0037097e-09 -2.1105633e-08 -9.8820242e-09 6.9765279e-09 -408.68097 0 440911 -408.68097 -408.68097 1.198652e-08 1.1834505e-08 1.280127e-08 1.1323785e-08 -408.68097 0 Loop time of 1.79311 on 1 procs for 878 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 = -408.680930721 -408.680968076 -408.680968076 Force two-norm initial, final = 0.149495 2.25267e-11 Force max component initial, final = 0.0940692 1.095e-11 Final line search alpha, max atom move = 1 1.095e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 89.81 Neigh | 0.0027709 | 0.0027709 | 0.0027709 | 0.0 | 0.15 Comm | 0.073855 | 0.073855 | 0.073855 | 0.0 | 4.12 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.06 Other | | 0.1048 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440911 -408.64813 -408.64813 121.20224 45.633644 -56.032172 374.00526 -408.64813 0 441000 -408.64877 -408.64877 7.7932495 6.294617 7.6689088 9.4162228 -408.64877 0 441100 -408.64878 -408.64878 0.81801346 -0.011154379 1.8582078 0.60698699 -408.64878 0 441200 -408.64878 -408.64878 0.24034962 0.031393902 1.3377863 -0.6481313 -408.64878 0 441300 -408.64878 -408.64878 0.012250798 0.0042873749 0.02524078 0.0072242382 -408.64878 0 441400 -408.64878 -408.64878 -0.00093378797 0.0015742756 -0.0019733286 -0.002402311 -408.64878 0 441500 -408.64878 -408.64878 2.5452559e-07 4.7612949e-06 -2.6262568e-06 -1.3714613e-06 -408.64878 0 441600 -408.64878 -408.64878 1.8600143e-07 9.3601401e-08 2.6692713e-07 1.9747577e-07 -408.64878 0 441700 -408.64878 -408.64878 -1.4974085e-09 -1.7613108e-09 -3.5978436e-09 8.6692896e-10 -408.64878 0 441722 -408.64878 -408.64878 -1.8871464e-09 -7.6102714e-10 -2.2584602e-09 -2.6419518e-09 -408.64878 0 Loop time of 1.67565 on 1 procs for 811 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 = -408.648133027 -408.648779753 -408.648779753 Force two-norm initial, final = 0.340548 3.37576e-12 Force max component initial, final = 0.319886 2.25946e-12 Final line search alpha, max atom move = 1 2.25946e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 83.59 Neigh | 0.078295 | 0.078295 | 0.078295 | 0.0 | 4.67 Comm | 0.042843 | 0.042843 | 0.042843 | 0.0 | 2.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.05 Other | | 0.1527 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 441722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441722 -408.59309 -408.59309 204.81027 -22.629348 -3.2067625 640.26693 -408.59309 0 441800 -408.59492 -408.59492 -19.332747 0.12586879 -44.311216 -13.812894 -408.59492 0 441900 -408.59495 -408.59495 -2.0154205 -3.649339 -1.1522455 -1.2446771 -408.59495 0 442000 -408.59495 -408.59495 -2.5759541 -1.163771 -2.8249024 -3.739189 -408.59495 0 442100 -408.59495 -408.59495 -0.21694855 -0.096666739 -0.062438556 -0.49174036 -408.59495 0 442200 -408.59495 -408.59495 -0.13083549 -0.0023706115 -0.1803209 -0.20981495 -408.59495 0 442277 -408.59495 -408.59495 0.017881448 -0.015909734 0.027068564 0.042485512 -408.59495 0 Loop time of 0.854743 on 1 procs for 555 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.593085265 -408.594950653 -408.594950653 Force two-norm initial, final = 0.573802 5.93993e-05 Force max component initial, final = 0.547671 3.63361e-05 Final line search alpha, max atom move = 1 3.63361e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75255 | 0.75255 | 0.75255 | 0.0 | 88.04 Neigh | 0.024474 | 0.024474 | 0.024474 | 0.0 | 2.86 Comm | 0.020071 | 0.020071 | 0.020071 | 0.0 | 2.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.05694 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442277 -408.52176 -408.52176 271.34018 -81.470038 42.598683 852.89191 -408.52176 0 442278 -408.52176 -408.52176 271.34018 -81.470038 42.598683 852.89191 -408.52176 0 Loop time of 0.03075 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.521755165 -408.521755165 -408.521755165 Force two-norm initial, final = 0.767593 0.767593 Force max component initial, final = 0.729664 0.729664 Final line search alpha, max atom move = 1.307e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025598 | 0.025598 | 0.025598 | 0.0 | 83.25 Neigh | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 4.60 Comm | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002747 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 442278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442278 -408.42949 -408.42949 613.56773 -218.37443 127.17757 1931.9001 -408.42949 0 442291 -408.44235 -408.44235 -480.61208 -893.73244 -255.07399 -293.02983 -408.44235 0 Loop time of 0.050173 on 1 procs for 13 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.429487437 -408.442350718 -408.442350718 Force two-norm initial, final = 1.74233 0.838158 Force max component initial, final = 1.65277 0.765207 Final line search alpha, max atom move = 1.49036e-08 1.14044e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041709 | 0.041709 | 0.041709 | 0.0 | 83.13 Neigh | 0.0026033 | 0.0026033 | 0.0026033 | 0.0 | 5.19 Comm | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.09 Other | | 0.004326 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442291 -408.35081 -408.35081 -134.96725 -1051.9757 -153.97011 801.04405 -408.35081 0 442300 -408.35662 -408.35662 71.627178 -343.75412 59.189007 499.44664 -408.35662 0 442400 -408.3625 -408.3625 69.72641 63.155206 22.740666 123.28336 -408.3625 0 442500 -408.36259 -408.36259 -1.7890008 -2.0445233 -1.0379982 -2.284481 -408.36259 0 442600 -408.3626 -408.3626 -0.061230987 -0.087265361 0.24870804 -0.34513564 -408.3626 0 442700 -408.3626 -408.3626 0.1061229 0.11572753 0.082909511 0.11973166 -408.3626 0 442800 -408.3626 -408.3626 0.0037988256 0.007943234 -0.0033650102 0.006818253 -408.3626 0 442900 -408.3626 -408.3626 0.00044603397 0.00043297541 0.0004548296 0.0004502969 -408.3626 0 443000 -408.3626 -408.3626 3.979505e-08 -2.0367273e-06 -2.2218691e-06 4.3779815e-06 -408.3626 0 443100 -408.3626 -408.3626 4.0785407e-09 -3.5792862e-09 -6.6556758e-10 1.6480476e-08 -408.3626 0 443200 -408.3626 -408.3626 -1.3573682e-09 -1.8628108e-09 6.6949913e-09 -8.9042851e-09 -408.3626 0 443234 -408.3626 -408.3626 -6.4093504e-09 -1.0950073e-08 -3.9011557e-09 -4.3768223e-09 -408.3626 0 Loop time of 1.52923 on 1 procs for 943 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 = -408.350805842 -408.362599873 -408.362599873 Force two-norm initial, final = 1.19026 1.12357e-11 Force max component initial, final = 0.900714 9.38162e-12 Final line search alpha, max atom move = 1 9.38162e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 82.12 Neigh | 0.083374 | 0.083374 | 0.083374 | 0.0 | 5.45 Comm | 0.053994 | 0.053994 | 0.053994 | 0.0 | 3.53 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.07 Other | | 0.1348 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 443234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443234 -408.32915 -408.32915 130.47189 40.708151 -59.83825 410.54577 -408.32915 0 443300 -408.32987 -408.32987 -11.609939 -4.5191647 -27.987514 -2.323138 -408.32987 0 443400 -408.32988 -408.32988 0.022990502 -0.26042205 -0.092820632 0.42221419 -408.32988 0 443500 -408.32988 -408.32988 -0.1235344 0.71311641 -0.19336818 -0.89035143 -408.32988 0 443600 -408.32988 -408.32988 0.070030132 0.071374632 0.062921383 0.075794382 -408.32988 0 443700 -408.32988 -408.32988 0.015891124 0.020209135 0.0079223262 0.01954191 -408.32988 0 443800 -408.32988 -408.32988 0.00039024874 0.00027195209 0.00044626945 0.00045252467 -408.32988 0 443900 -408.32988 -408.32988 0.00010085347 6.0046012e-05 4.7313257e-05 0.00019520115 -408.32988 0 444000 -408.32988 -408.32988 -6.1467685e-08 8.5625433e-07 5.0904701e-07 -1.5497044e-06 -408.32988 0 444100 -408.32988 -408.32988 2.2794785e-08 4.8762806e-09 2.677699e-08 3.6731083e-08 -408.32988 0 444116 -408.32988 -408.32988 3.4847811e-09 4.614532e-09 3.7566363e-09 2.0831749e-09 -408.32988 0 Loop time of 1.63882 on 1 procs for 882 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 = -408.329152298 -408.329882551 -408.329882551 Force two-norm initial, final = 0.372049 7.17673e-12 Force max component initial, final = 0.3515 3.95134e-12 Final line search alpha, max atom move = 1 3.95134e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 86.30 Neigh | 0.051178 | 0.051178 | 0.051178 | 0.0 | 3.12 Comm | 0.043228 | 0.043228 | 0.043228 | 0.0 | 2.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.06 Other | | 0.1289 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 444116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444116 -408.24314 -408.24314 338.46152 -151.61049 91.775987 1075.2191 -408.24314 0 444200 -408.2479 -408.2479 4.1180498 -17.367763 11.534181 18.187732 -408.2479 0 444300 -408.24792 -408.24792 0.15671251 0.34010398 0.10564221 0.024391338 -408.24792 0 444400 -408.24792 -408.24792 0.78394692 1.6519477 0.47459451 0.22529853 -408.24792 0 444500 -408.24792 -408.24792 -0.00700392 -0.023926275 0.0043893197 -0.0014748049 -408.24792 0 444600 -408.24792 -408.24792 -2.599181e-06 -2.4803203e-06 -2.9010011e-06 -2.4162216e-06 -408.24792 0 444700 -408.24792 -408.24792 1.3667181e-07 1.5280082e-07 1.7776918e-07 7.9445422e-08 -408.24792 0 444716 -408.24792 -408.24792 3.8131534e-08 -1.6097355e-08 6.0279071e-08 7.0212884e-08 -408.24792 0 Loop time of 1.42901 on 1 procs for 600 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 = -408.243139691 -408.24792182 -408.24792182 Force two-norm initial, final = 0.972432 8.06765e-11 Force max component initial, final = 0.920687 6.01129e-11 Final line search alpha, max atom move = 1 6.01129e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 86.03 Neigh | 0.066999 | 0.066999 | 0.066999 | 0.0 | 4.69 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 2.56 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.04 Other | | 0.09539 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 444716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444716 -408.16919 -408.16919 313.04359 -146.4769 92.576469 993.03119 -408.16919 0 444737 -408.17279 -408.17279 69.078877 24.587454 299.81859 -117.16942 -408.17279 0 Loop time of 0.118515 on 1 procs for 21 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.16919206 -408.172792843 -408.172792843 Force two-norm initial, final = 0.898869 0.279166 Force max component initial, final = 0.850572 0.256907 Final line search alpha, max atom move = 1.22532e-07 3.14793e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10423 | 0.10423 | 0.10423 | 0.0 | 87.95 Neigh | 0.0076447 | 0.0076447 | 0.0076447 | 0.0 | 6.45 Comm | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.04 Other | | 0.004639 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 444737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444737 -408.10338 -408.10338 349.60326 -114.6308 387.16727 776.2733 -408.10338 0 444800 -408.10774 -408.10774 6.5217608 6.9063129 24.059423 -11.400454 -408.10774 0 444900 -408.10798 -408.10798 -14.141956 -18.880276 -11.823977 -11.721616 -408.10798 0 445000 -408.10799 -408.10799 -0.41431836 -0.47854085 -0.47867838 -0.28573584 -408.10799 0 445100 -408.10799 -408.10799 -0.00070834023 0.012913648 -0.0095720483 -0.0054666208 -408.10799 0 445200 -408.10799 -408.10799 4.4346196e-06 5.247452e-06 3.5545129e-06 4.5018938e-06 -408.10799 0 445300 -408.10799 -408.10799 -4.6099495e-08 -6.2213445e-08 -8.9808171e-08 1.3723131e-08 -408.10799 0 445355 -408.10799 -408.10799 -8.7088795e-09 -1.821756e-08 -8.6666464e-09 7.5756785e-10 -408.10799 0 Loop time of 0.866397 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.10338472 -408.107990519 -408.107990519 Force two-norm initial, final = 0.788108 1.87736e-11 Force max component initial, final = 0.665065 1.56156e-11 Final line search alpha, max atom move = 1 1.56156e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69686 | 0.69686 | 0.69686 | 0.0 | 80.43 Neigh | 0.070068 | 0.070068 | 0.070068 | 0.0 | 8.09 Comm | 0.026797 | 0.026797 | 0.026797 | 0.0 | 3.09 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.07183 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 445355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445355 -408.05225 -408.05225 228.88018 -113.71522 74.093823 726.26194 -408.05225 0 445400 -408.05429 -408.05429 -5.9907688 -4.5120943 3.9666802 -17.426892 -408.05429 0 445500 -408.05439 -408.05439 -1.7579884 -5.3964954 0.85364203 -0.73111199 -408.05439 0 445600 -408.0544 -408.0544 0.11424341 -0.11140517 0.48272491 -0.028589519 -408.0544 0 445700 -408.0544 -408.0544 0.036266625 -0.053602309 0.08749744 0.074904744 -408.0544 0 445800 -408.0544 -408.0544 -0.0013447621 -0.0011254186 -0.0014383788 -0.001470489 -408.0544 0 445833 -408.0544 -408.0544 3.0500795e-07 9.3393534e-06 -5.4119906e-06 -3.012339e-06 -408.0544 0 Loop time of 1.07342 on 1 procs for 478 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 = -408.052248808 -408.05439555 -408.05439555 Force two-norm initial, final = 0.658072 1.13785e-08 Force max component initial, final = 0.622422 8.00674e-09 Final line search alpha, max atom move = 1 8.00674e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89371 | 0.89371 | 0.89371 | 0.0 | 83.26 Neigh | 0.039977 | 0.039977 | 0.039977 | 0.0 | 3.72 Comm | 0.036227 | 0.036227 | 0.036227 | 0.0 | 3.37 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.1028 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 445833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445833 -408.01175 -408.01175 177.0962 -92.016831 59.020327 564.28509 -408.01175 0 445900 -408.01303 -408.01303 -26.266359 -1.5632243 19.257761 -96.493612 -408.01303 0 446000 -408.01305 -408.01305 0.64309809 0.12296745 0.22218751 1.5841393 -408.01305 0 446100 -408.01305 -408.01305 0.34924934 0.045567988 0.77229414 0.22988588 -408.01305 0 446200 -408.01305 -408.01305 0.30201328 0.3659731 0.11892615 0.42114059 -408.01305 0 446300 -408.01305 -408.01305 0.0076523975 0.014073591 0.0056874755 0.0031961261 -408.01305 0 446400 -408.01305 -408.01305 0.0016815703 -0.0031953347 0.0048878911 0.0033521544 -408.01305 0 446500 -408.01305 -408.01305 2.4579324e-06 -1.1249911e-05 -1.3026446e-05 3.1650154e-05 -408.01305 0 446590 -408.01305 -408.01305 1.7773474e-06 1.6233949e-06 1.8317502e-06 1.8768973e-06 -408.01305 0 Loop time of 0.988135 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.01175283 -408.013052024 -408.013052024 Force two-norm initial, final = 0.511714 3.01237e-09 Force max component initial, final = 0.483714 1.60882e-09 Final line search alpha, max atom move = 1 1.60882e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84031 | 0.84031 | 0.84031 | 0.0 | 85.04 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.12 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 2.99 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.08647 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 446590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446590 -407.98321 -407.98321 126.05104 -62.845524 46.142122 394.85652 -407.98321 0 446600 -407.98369 -407.98369 148.48977 -11.991062 215.1514 242.30897 -407.98369 0 446700 -407.98384 -407.98384 1.0139289 4.8577611 -0.64710387 -1.1688704 -407.98384 0 446800 -407.98384 -407.98384 0.19529631 -0.052227305 -0.11687055 0.75498677 -407.98384 0 446900 -407.98385 -407.98385 0.11060234 -0.11753617 -0.26915436 0.71849754 -407.98385 0 447000 -407.98385 -407.98385 -0.00053680596 0.0014900697 0.0035951354 -0.006695623 -407.98385 0 447100 -407.98385 -407.98385 -5.9052243e-05 0.00015516805 0.00013369706 -0.00046602184 -407.98385 0 447200 -407.98385 -407.98385 5.9554239e-08 9.2062361e-07 -6.4847858e-07 -9.3482309e-08 -407.98385 0 447280 -407.98385 -407.98385 -1.3459069e-08 8.5320815e-10 -2.7655663e-08 -1.3574751e-08 -407.98385 0 Loop time of 0.964057 on 1 procs for 690 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 = -407.983205541 -407.983845038 -407.983845038 Force two-norm initial, final = 0.358206 2.96982e-11 Force max component initial, final = 0.338538 2.37137e-11 Final line search alpha, max atom move = 1 2.37137e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84034 | 0.84034 | 0.84034 | 0.0 | 87.17 Neigh | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.08 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 2.53 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.07 Other | | 0.07846 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 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 : 447280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447280 -407.9675 -407.9675 69.19654 -35.703192 23.312533 219.98028 -407.9675 0 447300 -407.96768 -407.96768 -4.0076123 -5.2427602 -3.7181414 -3.0619353 -407.96768 0 447400 -407.9677 -407.9677 1.2708796 1.6439314 1.5776376 0.59106989 -407.9677 0 447500 -407.9677 -407.9677 -0.42087321 -0.17154426 -0.95159769 -0.13947768 -407.9677 0 447600 -407.9677 -407.9677 -0.11166289 -0.099306516 0.13873015 -0.37441231 -407.9677 0 447700 -407.9677 -407.9677 -0.012124833 -0.072110873 0.07172898 -0.035992605 -407.9677 0 447800 -407.9677 -407.9677 -0.0012499662 0.00063459852 -0.014161997 0.0097774998 -407.9677 0 447864 -407.9677 -407.9677 -0.00092407813 -0.0013643197 -0.0013064053 -0.00010150934 -407.9677 0 Loop time of 1.37335 on 1 procs for 584 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 = -407.967503673 -407.967703447 -407.967703447 Force two-norm initial, final = 0.199386 2.08878e-06 Force max component initial, final = 0.188629 1.17e-06 Final line search alpha, max atom move = 1 1.17e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 88.99 Neigh | 0.01302 | 0.01302 | 0.01302 | 0.0 | 0.95 Comm | 0.024445 | 0.024445 | 0.024445 | 0.0 | 1.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.05 Other | | 0.113 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 447864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447864 -407.96394 -407.96394 16.913895 -4.4836848 6.4727068 48.752664 -407.96394 0 447900 -407.96395 -407.96395 -1.7053166 -2.6065487 -1.3360711 -1.1733299 -407.96395 0 448000 -407.96395 -407.96395 -0.94499635 -1.0274135 -1.3440281 -0.46354746 -407.96395 0 448100 -407.96395 -407.96395 -0.39870757 -0.46283386 -0.5500907 -0.18319817 -407.96395 0 448200 -407.96395 -407.96395 -0.26281729 -0.32387944 -0.057953908 -0.40661851 -407.96395 0 448300 -407.96395 -407.96395 0.00044158863 -0.027617942 0.010522937 0.018419771 -407.96395 0 448400 -407.96395 -407.96395 0.0025914608 0.0033948131 0.0013428622 0.0030367071 -407.96395 0 448466 -407.96395 -407.96395 -1.1864445e-05 -1.519007e-05 8.2243403e-06 -2.8627606e-05 -407.96395 0 Loop time of 1.08071 on 1 procs for 602 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 = -407.963940372 -407.963949643 -407.963949643 Force two-norm initial, final = 0.0438009 3.11837e-08 Force max component initial, final = 0.0418076 2.45494e-08 Final line search alpha, max atom move = 1 2.45494e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9865 | 0.9865 | 0.9865 | 0.0 | 91.28 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.20 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 1.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.07175 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 448466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448466 -407.97388 -407.97388 -43.184859 21.379497 -13.994121 -136.93995 -407.97388 0 448500 -407.97395 -407.97395 0.26056391 1.2398487 1.0175621 -1.4757191 -407.97395 0 448600 -407.97395 -407.97395 -0.52840351 -0.0057139757 -0.77515754 -0.804339 -407.97395 0 448700 -407.97395 -407.97395 -0.30944295 -0.21805989 -0.11009676 -0.6001722 -407.97395 0 448800 -407.97395 -407.97395 -0.072052989 -0.15379139 -0.030622224 -0.031745354 -407.97395 0 448900 -407.97395 -407.97395 -8.9481471e-05 -6.7237962e-05 -0.00010078523 -0.00010042122 -407.97395 0 449000 -407.97395 -407.97395 -6.0767803e-08 -5.9223108e-07 5.9461133e-07 -1.8468366e-07 -407.97395 0 449027 -407.97395 -407.97395 1.5145143e-08 1.3203637e-07 2.7447326e-08 -1.1404827e-07 -407.97395 0 Loop time of 0.705429 on 1 procs for 561 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 = -407.973880921 -407.973953068 -407.973953068 Force two-norm initial, final = 0.123413 1.51834e-10 Force max component initial, final = 0.117434 1.13222e-10 Final line search alpha, max atom move = 1 1.13222e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61308 | 0.61308 | 0.61308 | 0.0 | 86.91 Neigh | 0.010092 | 0.010092 | 0.010092 | 0.0 | 1.43 Comm | 0.019745 | 0.019745 | 0.019745 | 0.0 | 2.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.06181 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 449027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449027 -407.99575 -407.99575 -92.298832 49.272262 -31.745411 -294.42335 -407.99575 0 449100 -407.99612 -407.99612 -2.561305 -13.46237 -2.6492669 8.427722 -407.99612 0 449200 -407.99612 -407.99612 0.25290009 0.55648093 -0.33464789 0.53686722 -407.99612 0 449300 -407.99612 -407.99612 -0.1154392 0.12638907 -0.26189594 -0.21081074 -407.99612 0 449400 -407.99612 -407.99612 -0.010276108 -0.0053238159 -0.037493657 0.011989147 -407.99612 0 449500 -407.99612 -407.99612 -0.0048227605 -0.0024051426 -0.0063595046 -0.0057036344 -407.99612 0 449600 -407.99612 -407.99612 -1.8841592e-05 6.4912278e-05 -7.6306573e-05 -4.513048e-05 -407.99612 0 449700 -407.99612 -407.99612 -2.4952979e-07 5.8172534e-07 -1.2073493e-06 -1.2296544e-07 -407.99612 0 449773 -407.99612 -407.99612 4.0578847e-09 2.0424938e-09 7.5393228e-09 2.5918374e-09 -407.99612 0 Loop time of 1.16663 on 1 procs for 746 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 = -407.995751601 -407.996122384 -407.996122384 Force two-norm initial, final = 0.26711 1.06196e-11 Force max component initial, final = 0.252474 6.46459e-12 Final line search alpha, max atom move = 1 6.46459e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 85.83 Neigh | 0.021629 | 0.021629 | 0.021629 | 0.0 | 1.85 Comm | 0.02551 | 0.02551 | 0.02551 | 0.0 | 2.19 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.1172 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449773 -408.03082 -408.03082 -147.94403 68.646355 -53.269211 -459.20924 -408.03082 0 449800 -408.03165 -408.03165 9.0327767 5.1814032 -3.3671193 25.284046 -408.03165 0 449900 -408.03173 -408.03173 -9.8992284 -4.8706765 -6.5755196 -18.251489 -408.03173 0 450000 -408.03173 -408.03173 0.27090952 -0.26412383 0.83956944 0.23728295 -408.03173 0 450100 -408.03173 -408.03173 0.19797776 -0.00077073801 0.34637216 0.24833184 -408.03173 0 450200 -408.03173 -408.03173 0.055905929 -0.050321917 -0.017933992 0.23597369 -408.03173 0 450300 -408.03173 -408.03173 -0.011255344 -0.01020183 0.00081557872 -0.02437978 -408.03173 0 450400 -408.03173 -408.03173 -4.4089604e-05 -3.2483343e-05 -8.5117697e-05 -1.4667773e-05 -408.03173 0 450500 -408.03173 -408.03173 -1.4905816e-07 2.1558546e-06 2.1196132e-06 -4.7226423e-06 -408.03173 0 450581 -408.03173 -408.03173 2.2057283e-08 5.694333e-08 1.8305261e-08 -9.0767424e-09 -408.03173 0 Loop time of 1.56942 on 1 procs for 808 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 = -408.030821109 -408.031729701 -408.031729701 Force two-norm initial, final = 0.415802 5.3337e-11 Force max component initial, final = 0.393742 4.88142e-11 Final line search alpha, max atom move = 1 4.88142e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 86.87 Neigh | 0.029087 | 0.029087 | 0.029087 | 0.0 | 1.85 Comm | 0.063508 | 0.063508 | 0.063508 | 0.0 | 4.05 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.05 Other | | 0.1125 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 450581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450581 -408.07692 -408.07692 -188.43188 97.336546 -60.039229 -602.59296 -408.07692 0 450590 -408.07841 -408.07841 -14.80632 -56.342239 25.661351 -13.738073 -408.07841 0 Loop time of 0.073766 on 1 procs for 9 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.076915342 -408.078405386 -408.078405386 Force two-norm initial, final = 0.546138 0.0728963 Force max component initial, final = 0.516603 0.0482862 Final line search alpha, max atom move = 1.57377e-06 7.59915e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063453 | 0.063453 | 0.063453 | 0.0 | 86.02 Neigh | 0.0058117 | 0.0058117 | 0.0058117 | 0.0 | 7.88 Comm | 0.00139 | 0.00139 | 0.00139 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.04 Other | | 0.003081 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450590 -408.13359 -408.13359 -245.49272 48.612811 -45.748963 -739.34199 -408.13359 0 450600 -408.13646 -408.13646 18.716393 469.84404 189.74918 -603.44405 -408.13646 0 450700 -408.13804 -408.13804 -5.4805127 -3.124994 -0.49945625 -12.817088 -408.13804 0 450800 -408.13806 -408.13806 -1.1301399 -3.2104425 -3.6853764 3.5053992 -408.13806 0 450900 -408.13806 -408.13806 -0.062216463 0.30982953 -0.079686953 -0.41679197 -408.13806 0 451000 -408.13806 -408.13806 -0.065896946 -0.074251983 0.0091726443 -0.1326115 -408.13806 0 451100 -408.13806 -408.13806 -0.027934438 -0.023592283 -0.018575487 -0.041635545 -408.13806 0 451200 -408.13806 -408.13806 -0.10580002 -0.14207843 -0.078055601 -0.097266011 -408.13806 0 451300 -408.13806 -408.13806 0.24672497 0.13964386 0.33595957 0.26457149 -408.13806 0 451400 -408.13806 -408.13806 0.022641872 0.0090962681 0.064083844 -0.005254496 -408.13806 0 451500 -408.13806 -408.13806 -7.3913554e-05 0.0011153748 -0.0025162744 0.0011791589 -408.13806 0 451600 -408.13806 -408.13806 -1.3587764e-05 -0.00026317901 -5.9158434e-05 0.00028157415 -408.13806 0 451700 -408.13806 -408.13806 -3.5861961e-08 7.7509989e-07 -8.1808041e-07 -6.4605365e-08 -408.13806 0 451800 -408.13806 -408.13806 5.62241e-09 1.3987167e-08 -4.9336005e-09 7.8136639e-09 -408.13806 0 451802 -408.13806 -408.13806 4.6271992e-10 3.8588475e-10 7.2165017e-10 2.8062484e-10 -408.13806 0 Loop time of 2.15719 on 1 procs for 1212 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 = -408.13359046 -408.138062671 -408.138062671 Force two-norm initial, final = 0.668014 1.86334e-12 Force max component initial, final = 0.633732 6.4796e-13 Final line search alpha, max atom move = 1 6.4796e-13 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 84.29 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 4.98 Comm | 0.051294 | 0.051294 | 0.051294 | 0.0 | 2.38 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.06 Other | | 0.1786 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 451802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451802 -408.20437 -408.20437 -271.43712 127.58814 -83.863965 -858.03552 -408.20437 0 451900 -408.20769 -408.20769 16.213121 21.613777 24.381214 2.6443727 -408.20769 0 452000 -408.20772 -408.20772 -0.055989505 -0.53450913 -0.0056902043 0.37223082 -408.20772 0 452100 -408.20772 -408.20772 -0.19286272 0.11659708 -0.5270929 -0.16809236 -408.20772 0 452200 -408.20772 -408.20772 -0.087046795 -0.074635939 -0.019566952 -0.16693749 -408.20772 0 452300 -408.20772 -408.20772 0.069628548 0.089863122 -0.020150323 0.13917285 -408.20772 0 452400 -408.20772 -408.20772 0.25434373 0.44383341 0.2098756 0.10932217 -408.20772 0 452500 -408.20772 -408.20772 0.0043837934 -0.014965145 0.076732747 -0.048616221 -408.20772 0 452600 -408.20772 -408.20772 -0.010194848 -0.019807599 -0.0022439171 -0.008533028 -408.20772 0 452700 -408.20772 -408.20772 -8.8669859e-06 -2.4389944e-05 1.0348599e-05 -1.2559613e-05 -408.20772 0 452793 -408.20772 -408.20772 2.1116e-07 1.1079977e-07 -3.1060011e-07 8.3328033e-07 -408.20772 0 Loop time of 1.35523 on 1 procs for 991 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 = -408.204366825 -408.207716006 -408.207716006 Force two-norm initial, final = 0.776445 8.84625e-10 Force max component initial, final = 0.735264 7.14128e-10 Final line search alpha, max atom move = 1 7.14128e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 82.74 Neigh | 0.053316 | 0.053316 | 0.053316 | 0.0 | 3.93 Comm | 0.071429 | 0.071429 | 0.071429 | 0.0 | 5.27 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.08 Other | | 0.108 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 452793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452793 -408.28223 -408.28223 -300.99369 129.84442 -86.762357 -946.06314 -408.28223 0 452800 -408.2851 -408.2851 -52.470079 -89.544501 -68.477491 0.6117544 -408.2851 0 452900 -408.28637 -408.28637 9.2676942 4.3383985 8.8669258 14.597758 -408.28637 0 453000 -408.28638 -408.28638 0.18206579 0.41420881 -0.26821571 0.40020427 -408.28638 0 453100 -408.28638 -408.28638 0.10048423 0.10829152 -0.042299552 0.23546074 -408.28638 0 453200 -408.28638 -408.28638 -0.0019087322 -0.046752193 0.027653781 0.013372215 -408.28638 0 453264 -408.28638 -408.28638 -6.843556e-05 0.00028568996 2.9618408e-05 -0.00052061505 -408.28638 0 Loop time of 0.634858 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.2822317 -408.286376194 -408.286376194 Force two-norm initial, final = 0.85483 5.80837e-07 Force max component initial, final = 0.810469 4.46058e-07 Final line search alpha, max atom move = 1 4.46058e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52444 | 0.52444 | 0.52444 | 0.0 | 82.61 Neigh | 0.038881 | 0.038881 | 0.038881 | 0.0 | 6.12 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 2.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.08 Other | | 0.05212 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453264 -408.36607 -408.36607 -316.25767 128.26856 -81.89275 -995.14881 -408.36607 0 453300 -408.37042 -408.37042 6.3837441 -8.7593592 2.543289 25.367303 -408.37042 0 453400 -408.37072 -408.37072 -37.911611 -50.04909 -27.120725 -36.565018 -408.37072 0 453500 -408.37074 -408.37074 0.04216875 1.1696651 -2.9616262 1.9184673 -408.37074 0 453600 -408.37074 -408.37074 -0.44507092 -0.25205491 -0.31739567 -0.76576217 -408.37074 0 453700 -408.37074 -408.37074 -0.00069796933 0.00039815939 -0.00082484163 -0.0016672258 -408.37074 0 453800 -408.37074 -408.37074 -1.4482016e-05 -7.4572759e-05 -0.00010363706 0.00013476377 -408.37074 0 453839 -408.37074 -408.37074 4.1386636e-06 -5.4265083e-06 2.096868e-05 -3.1261813e-06 -408.37074 0 Loop time of 0.86551 on 1 procs for 575 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 = -408.366070552 -408.370738634 -408.370738634 Force two-norm initial, final = 0.898141 3.78111e-08 Force max component initial, final = 0.852262 1.79534e-08 Final line search alpha, max atom move = 1 1.79534e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68507 | 0.68507 | 0.68507 | 0.0 | 79.15 Neigh | 0.060373 | 0.060373 | 0.060373 | 0.0 | 6.98 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 4.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.07 Other | | 0.07951 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 106 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 : 453839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453839 -408.45201 -408.45201 -317.07806 111.52788 -67.899527 -994.86252 -408.45201 0 453900 -408.45701 -408.45701 -32.080914 46.61546 -102.86906 -39.989139 -408.45701 0 454000 -408.45714 -408.45714 -0.27177225 -0.4666505 -0.62020204 0.27153579 -408.45714 0 454100 -408.45714 -408.45714 -0.22845185 -0.87001865 0.035431175 0.14923192 -408.45714 0 454200 -408.45714 -408.45714 2.1680766e-05 -0.0018096744 -0.0021707971 0.0040455138 -408.45714 0 454300 -408.45714 -408.45714 -2.0196306e-06 -1.9110152e-06 -2.2996441e-06 -1.8482324e-06 -408.45714 0 454400 -408.45714 -408.45714 -2.5870716e-09 -5.5476165e-09 -4.3018722e-09 2.0882739e-09 -408.45714 0 454463 -408.45714 -408.45714 2.7611472e-10 4.486736e-10 8.3473508e-10 -4.5506452e-10 -408.45714 0 Loop time of 1.04892 on 1 procs for 624 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.452009479 -408.457140785 -408.457140785 Force two-norm initial, final = 0.895986 2.03589e-12 Force max component initial, final = 0.851755 7.14484e-13 Final line search alpha, max atom move = 1 7.14484e-13 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89262 | 0.89262 | 0.89262 | 0.0 | 85.10 Neigh | 0.060385 | 0.060385 | 0.060385 | 0.0 | 5.76 Comm | 0.024176 | 0.024176 | 0.024176 | 0.0 | 2.30 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.07091 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 454463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454463 -408.53499 -408.53499 -298.76742 80.411199 -42.986521 -933.72694 -408.53499 0 454500 -408.53888 -408.53888 25.248479 -7.4333792 49.160435 34.01838 -408.53888 0 454600 -408.53922 -408.53922 -2.4831277 15.014758 16.84194 -39.306081 -408.53922 0 454700 -408.53922 -408.53922 -0.21478174 -1.2003052 0.59627744 -0.040317449 -408.53922 0 454800 -408.53922 -408.53922 0.017691395 0.0043234468 0.019668242 0.029082496 -408.53922 0 454900 -408.53922 -408.53922 0.0016811827 0.0018558622 8.9655293e-05 0.0030980308 -408.53922 0 455000 -408.53922 -408.53922 -3.1803399e-08 -2.887363e-07 1.8129339e-07 1.2032712e-08 -408.53922 0 455100 -408.53922 -408.53922 -7.2977942e-09 -8.9338461e-09 -5.1265255e-09 -7.833011e-09 -408.53922 0 455121 -408.53922 -408.53922 2.4352313e-09 -8.4997646e-10 1.5874202e-09 6.5682502e-09 -408.53922 0 Loop time of 1.05701 on 1 procs for 658 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 = -408.534987879 -408.539223212 -408.539223212 Force two-norm initial, final = 0.838595 1.09313e-11 Force max component initial, final = 0.799174 5.62281e-12 Final line search alpha, max atom move = 1 5.62281e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90223 | 0.90223 | 0.90223 | 0.0 | 85.36 Neigh | 0.049558 | 0.049558 | 0.049558 | 0.0 | 4.69 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 2.56 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.07722 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455121 -408.6075 -408.6075 -258.19423 34.224195 -5.758898 -803.04797 -408.6075 0 455200 -408.61059 -408.61059 -5.5895482 -1.8853442 -0.46919496 -14.414106 -408.61059 0 455300 -408.61066 -408.61066 0.5149438 0.47266731 0.68069613 0.39146797 -408.61066 0 455400 -408.61066 -408.61066 0.44079951 0.25579804 0.32928444 0.73731605 -408.61066 0 455500 -408.61066 -408.61066 -0.25939107 -0.27864226 -0.31071929 -0.18881165 -408.61066 0 455600 -408.61066 -408.61066 -0.062296529 0.071089694 -0.18982347 -0.068155815 -408.61066 0 455700 -408.61066 -408.61066 -0.003117871 -0.011192024 -0.0023366976 0.0041751089 -408.61066 0 455800 -408.61066 -408.61066 -0.0015059774 -0.0022227242 0.0027045237 -0.0049997316 -408.61066 0 455900 -408.61066 -408.61066 5.2547995e-08 -1.925572e-05 1.461093e-05 4.8024339e-06 -408.61066 0 456000 -408.61066 -408.61066 2.3875057e-09 -1.3246646e-08 -2.4760614e-08 4.5169778e-08 -408.61066 0 456021 -408.61066 -408.61066 -1.3491401e-09 3.7035932e-08 2.6137298e-08 -6.722065e-08 -408.61066 0 Loop time of 1.50505 on 1 procs for 900 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 = -408.607495243 -408.610655899 -408.610655899 Force two-norm initial, final = 0.719247 7.29158e-11 Force max component initial, final = 0.687141 5.75287e-11 Final line search alpha, max atom move = 1 5.75287e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 86.74 Neigh | 0.040622 | 0.040622 | 0.040622 | 0.0 | 2.70 Comm | 0.048954 | 0.048954 | 0.048954 | 0.0 | 3.25 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.06 Other | | 0.1089 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456021 -408.66347 -408.66347 -199.05142 -25.05358 41.323502 -613.42418 -408.66347 0 456100 -408.66525 -408.66525 -9.4903381 8.4223257 -34.147558 -2.745782 -408.66525 0 456200 -408.66528 -408.66528 0.19847173 -0.11893467 -0.22761785 0.94196772 -408.66528 0 456300 -408.66528 -408.66528 0.50835432 0.58121629 0.81131846 0.13252821 -408.66528 0 456400 -408.66528 -408.66528 0.0069805609 0.01877134 0.0060817534 -0.0039114105 -408.66528 0 456500 -408.66528 -408.66528 0.00039914106 0.0014162206 -0.003230974 0.0030121767 -408.66528 0 456600 -408.66528 -408.66528 -0.00011140578 -0.0002677009 7.3183751e-05 -0.00013970019 -408.66528 0 456700 -408.66528 -408.66528 1.4990319e-07 2.3013868e-07 3.4271162e-07 -1.2314073e-07 -408.66528 0 456800 -408.66528 -408.66528 -9.743661e-09 -2.8925593e-09 -1.8244944e-08 -8.0934801e-09 -408.66528 0 456826 -408.66528 -408.66528 -7.2087879e-09 -1.410722e-09 -8.7867041e-09 -1.1428938e-08 -408.66528 0 Loop time of 1.21018 on 1 procs for 805 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 = -408.663470359 -408.66528137 -408.66528137 Force two-norm initial, final = 0.550214 1.31201e-11 Force max component initial, final = 0.52477 9.7786e-12 Final line search alpha, max atom move = 1 9.7786e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 85.61 Neigh | 0.046506 | 0.046506 | 0.046506 | 0.0 | 3.84 Comm | 0.030825 | 0.030825 | 0.030825 | 0.0 | 2.55 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.07 Other | | 0.09578 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 456826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456826 -408.69547 -408.69547 -111.29824 -85.858849 98.552268 -346.58813 -408.69547 0 456900 -408.69644 -408.69644 8.0158464 7.0245708 3.4863917 13.536577 -408.69644 0 457000 -408.69645 -408.69645 -2.8546959 -3.4365163 -2.6614963 -2.4660751 -408.69645 0 457100 -408.69645 -408.69645 -1.5799122 -0.6885535 -1.8203024 -2.2308807 -408.69645 0 457200 -408.69645 -408.69645 0.022730185 -0.0028418119 0.011752673 0.059279693 -408.69645 0 457300 -408.69645 -408.69645 0.0065848424 0.019576813 -0.00078176878 0.00095948262 -408.69645 0 457400 -408.69645 -408.69645 1.6739362e-05 -8.4054534e-05 4.825616e-05 8.6016461e-05 -408.69645 0 457446 -408.69645 -408.69645 6.7335445e-05 -1.4572127e-05 0.00013327645 8.3302011e-05 -408.69645 0 Loop time of 0.840724 on 1 procs for 620 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 = -408.695470365 -408.696450953 -408.696450953 Force two-norm initial, final = 0.330215 1.38702e-07 Force max component initial, final = 0.296449 1.13975e-07 Final line search alpha, max atom move = 1 1.13975e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71601 | 0.71601 | 0.71601 | 0.0 | 85.17 Neigh | 0.019978 | 0.019978 | 0.019978 | 0.0 | 2.38 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 4.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.06577 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457446 -408.70286 -408.70286 -25.63276 -157.72 150.73102 -69.909305 -408.70286 0 457500 -408.7029 -408.7029 0.2236709 3.7274106 -1.2435919 -1.812806 -408.7029 0 457600 -408.7029 -408.7029 0.093153135 0.14245059 -0.10392262 0.24093143 -408.7029 0 457666 -408.7029 -408.7029 0.02900049 -0.065038396 0.1066002 0.045439662 -408.7029 0 Loop time of 0.326243 on 1 procs for 220 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 = -408.702857457 -408.70289769 -408.70289769 Force two-norm initial, final = 0.196829 0.000115313 Force max component initial, final = 0.134891 9.11565e-05 Final line search alpha, max atom move = 1 9.11565e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28003 | 0.28003 | 0.28003 | 0.0 | 85.83 Neigh | 0.0031283 | 0.0031283 | 0.0031283 | 0.0 | 0.96 Comm | 0.0073478 | 0.0073478 | 0.0073478 | 0.0 | 2.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.06 Other | | 0.03549 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 457666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457666 -408.68544 -408.68544 61.914036 -217.63741 195.50505 207.87447 -408.68544 0 457670 -408.68549 -408.68549 6.2986329 11.888938 11.003651 -3.9966904 -408.68549 0 Loop time of 0.030441 on 1 procs for 4 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.685437724 -408.685485079 -408.685485079 Force two-norm initial, final = 0.311554 0.0544887 Force max component initial, final = 0.186133 0.018584 Final line search alpha, max atom move = 3.75072e-06 6.97036e-08 Iterations, force evaluations = 4 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025803 | 0.025803 | 0.025803 | 0.0 | 84.76 Neigh | 0.001298 | 0.001298 | 0.001298 | 0.0 | 4.26 Comm | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002447 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 457670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457670 -408.64753 -408.64753 143.56676 -243.48931 246.14138 428.04822 -408.64753 0 457700 -408.64925 -408.64925 -74.395398 -155.60957 -14.494034 -53.082592 -408.64925 0 457800 -408.64937 -408.64937 4.5618872 -0.44563671 6.7989005 7.3323979 -408.64937 0 457900 -408.64937 -408.64937 -0.33195282 -0.28949128 -0.38747141 -0.31889576 -408.64937 0 458000 -408.64937 -408.64937 0.014450925 0.012595045 0.015016051 0.01574168 -408.64937 0 458072 -408.64937 -408.64937 -8.7878073e-05 0.00091464831 -0.00098952557 -0.00018875695 -408.64937 0 Loop time of 0.502279 on 1 procs for 402 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 = -408.647534276 -408.649374604 -408.649374604 Force two-norm initial, final = 0.499908 1.34775e-06 Force max component initial, final = 0.366099 8.46256e-07 Final line search alpha, max atom move = 1 8.46256e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42579 | 0.42579 | 0.42579 | 0.0 | 84.77 Neigh | 0.019155 | 0.019155 | 0.019155 | 0.0 | 3.81 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 2.89 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.04232 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 458072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458072 -408.59919 -408.59919 184.12075 -269.10692 244.93093 576.53823 -408.59919 0 458100 -408.60063 -408.60063 -15.194179 -16.977246 -26.568652 -2.0366389 -408.60063 0 458200 -408.60075 -408.60075 -6.9096869 -17.286591 8.072988 -11.515457 -408.60075 0 458300 -408.60075 -408.60075 -0.82853863 -1.2078405 -0.29896839 -0.97880704 -408.60075 0 458400 -408.60075 -408.60075 0.2480873 -0.13898945 0.94895654 -0.065705184 -408.60075 0 458500 -408.60075 -408.60075 -0.0048846557 -0.00025358946 -0.0012226195 -0.013177758 -408.60075 0 458600 -408.60075 -408.60075 4.7931242e-05 5.3088177e-05 5.3550784e-05 3.7154766e-05 -408.60075 0 458700 -408.60075 -408.60075 1.9792205e-07 -2.6045215e-06 1.8095757e-06 1.388712e-06 -408.60075 0 458800 -408.60075 -408.60075 1.7903016e-08 9.7472243e-08 -2.1409252e-08 -2.2353943e-08 -408.60075 0 458864 -408.60075 -408.60075 1.0433188e-08 -4.1134583e-09 3.1789464e-08 3.6235583e-09 -408.60075 0 Loop time of 1.05421 on 1 procs for 792 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 = -408.599186297 -408.60075258 -408.60075258 Force two-norm initial, final = 0.603012 3.16175e-11 Force max component initial, final = 0.493155 2.71915e-11 Final line search alpha, max atom move = 1 2.71915e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90229 | 0.90229 | 0.90229 | 0.0 | 85.59 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 2.33 Comm | 0.02754 | 0.02754 | 0.02754 | 0.0 | 2.61 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.08 Other | | 0.09881 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 458864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458864 -408.54442 -408.54442 209.04111 -269.48039 241.3395 655.26423 -408.54442 0 458873 -408.54546 -408.54546 -102.91504 5.4081252 100.55992 -414.71318 -408.54546 0 Loop time of 0.036382 on 1 procs for 9 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 = -408.544424329 -408.545461239 -408.545461239 Force two-norm initial, final = 0.663324 0.370122 Force max component initial, final = 0.560577 0.354679 Final line search alpha, max atom move = 8.03521e-08 2.84992e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028748 | 0.028748 | 0.028748 | 0.0 | 79.02 Neigh | 0.0038109 | 0.0038109 | 0.0038109 | 0.0 | 10.47 Comm | 0.001133 | 0.001133 | 0.001133 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.06 Other | | 0.002666 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458873 -408.48841 -408.48841 111.27419 -247.42206 326.29666 254.94797 -408.48841 0 458874 -408.48841 -408.48841 111.27419 -247.42206 326.29666 254.94797 -408.48841 0 Loop time of 0.0259881 on 1 procs for 1 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.488411338 -408.488411338 -408.488411338 Force two-norm initial, final = 0.442464 0.442464 Force max component initial, final = 0.279214 0.279214 Final line search alpha, max atom move = 3.41557e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023016 | 0.023016 | 0.023016 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.002252 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 458874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458874 -408.43266 -408.43266 319.54907 -484.88515 536.31582 907.21653 -408.43266 0 458889 -408.43968 -408.43968 -678.79564 -550.97573 -887.97232 -597.43887 -408.43968 0 Loop time of 0.0486431 on 1 procs for 15 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.432659834 -408.439676548 -408.439676548 Force two-norm initial, final = 1.04513 1.03408 Force max component initial, final = 0.77631 0.759901 Final line search alpha, max atom move = 1.2402e-08 9.42431e-09 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036119 | 0.036119 | 0.036119 | 0.0 | 74.25 Neigh | 0.007338 | 0.007338 | 0.007338 | 0.0 | 15.09 Comm | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.003525 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458889 -408.39443 -408.39443 -505.2461 -732.24317 -723.26247 -60.232648 -408.39443 0 458900 -408.39675 -408.39675 238.11572 302.05518 171.75792 240.53406 -408.39675 0 459000 -408.39904 -408.39904 -9.7748934 21.073773 -55.667971 5.2695179 -408.39904 0 459058 -408.3991 -408.3991 -5.1857746 -20.66675 -29.025739 34.135165 -408.3991 0 Loop time of 0.272831 on 1 procs for 169 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.394428854 -408.399104599 -408.399104599 Force two-norm initial, final = 0.908208 0.0423217 Force max component initial, final = 0.62705 0.0292199 Final line search alpha, max atom move = 6.44472e-06 1.88314e-07 Iterations, force evaluations = 169 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18975 | 0.18975 | 0.18975 | 0.0 | 69.55 Neigh | 0.053828 | 0.053828 | 0.053828 | 0.0 | 19.73 Comm | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 3.61 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.06 Other | | 0.0192 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 459058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459058 -408.36597 -408.36597 124.00267 -154.52927 88.926784 437.61049 -408.36597 0 459100 -408.36667 -408.36667 -42.654102 -79.282726 -3.5308698 -45.148709 -408.36667 0 459200 -408.36675 -408.36675 -0.69467791 -1.5510922 -2.9955767 2.4626351 -408.36675 0 459300 -408.36675 -408.36675 1.6560928 1.6495305 0.77366098 2.5450868 -408.36675 0 459400 -408.36675 -408.36675 0.6715808 0.011042705 0.48000446 1.5236952 -408.36675 0 459500 -408.36675 -408.36675 0.16367755 0.055612814 0.19520021 0.24021964 -408.36675 0 459600 -408.36675 -408.36675 0.38320404 0.20312939 0.79656316 0.14991957 -408.36675 0 459700 -408.36675 -408.36675 0.007265411 -0.006270108 0.0042314202 0.023834921 -408.36675 0 459800 -408.36675 -408.36675 0.0017168324 -0.0053365093 0.0099169167 0.0005700898 -408.36675 0 459805 -408.36675 -408.36675 -0.00018286292 0.0044584568 -0.0048900129 -0.00011703266 -408.36675 0 Loop time of 1.08693 on 1 procs for 747 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 = -408.365965611 -408.366752608 -408.366752608 Force two-norm initial, final = 0.417718 5.77357e-06 Force max component initial, final = 0.374624 4.18653e-06 Final line search alpha, max atom move = 1 4.18653e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9481 | 0.9481 | 0.9481 | 0.0 | 87.23 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 2.40 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 2.44 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.08535 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 459805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459805 -408.34517 -408.34517 85.321334 -83.978014 76.505838 263.43618 -408.34517 0 459900 -408.34547 -408.34547 -2.3334048 0.94249445 -14.286212 6.3435033 -408.34547 0 460000 -408.34547 -408.34547 0.27301883 0.59423095 0.14823786 0.076587694 -408.34547 0 460100 -408.34547 -408.34547 0.093912422 -0.064723063 0.31394327 0.032517059 -408.34547 0 460200 -408.34547 -408.34547 -0.047285455 -0.024431563 0.0090977197 -0.12652252 -408.34547 0 460300 -408.34547 -408.34547 -0.00022489636 0.0021910054 -0.0021222125 -0.00074348195 -408.34547 0 460400 -408.34547 -408.34547 -7.6906639e-06 -1.392188e-05 1.3121889e-05 -2.2272e-05 -408.34547 0 460500 -408.34547 -408.34547 -2.7088741e-06 -3.1318307e-06 -2.5483434e-06 -2.4464483e-06 -408.34547 0 460600 -408.34547 -408.34547 2.498762e-09 2.025399e-09 -1.9852027e-09 7.4560898e-09 -408.34547 0 460628 -408.34547 -408.34547 -3.6779212e-09 -1.1357359e-08 -1.1042198e-09 1.4278152e-09 -408.34547 0 Loop time of 1.13708 on 1 procs for 823 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 = -408.345167393 -408.345473211 -408.345473211 Force two-norm initial, final = 0.254716 1.38599e-11 Force max component initial, final = 0.225544 9.72515e-12 Final line search alpha, max atom move = 1 9.72515e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97984 | 0.97984 | 0.97984 | 0.0 | 86.17 Neigh | 0.018641 | 0.018641 | 0.018641 | 0.0 | 1.64 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 4.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.08 Other | | 0.0919 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 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 : 460628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460628 -408.33617 -408.33617 37.260842 -35.049909 33.053823 113.77861 -408.33617 0 460700 -408.33623 -408.33623 2.0137795 -4.1192165 8.5674511 1.5931038 -408.33623 0 460758 -408.33623 -408.33623 -0.04222814 -0.054908688 -0.048912653 -0.022863078 -408.33623 0 Loop time of 0.149707 on 1 procs for 130 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 = -408.336172182 -408.336229626 -408.336229626 Force two-norm initial, final = 0.109721 9.92558e-05 Force max component initial, final = 0.0974205 4.70173e-05 Final line search alpha, max atom move = 1 4.70173e-05 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12606 | 0.12606 | 0.12606 | 0.0 | 84.20 Neigh | 0.0075607 | 0.0075607 | 0.0075607 | 0.0 | 5.05 Comm | 0.0043705 | 0.0043705 | 0.0043705 | 0.0 | 2.92 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.08 Other | | 0.01159 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 460758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460758 -408.33932 -408.33932 -11.777876 13.555735 -10.376313 -38.513051 -408.33932 0 460800 -408.33933 -408.33933 3.8456847 3.2897911 4.1683362 4.0789269 -408.33933 0 460900 -408.33933 -408.33933 -0.12436385 -0.15039879 -0.13630155 -0.086391203 -408.33933 0 461000 -408.33933 -408.33933 0.01385294 0.014450872 0.018245143 0.0088628052 -408.33933 0 461100 -408.33933 -408.33933 -0.0054380486 -0.0057885074 -0.0045728358 -0.0059528025 -408.33933 0 461176 -408.33933 -408.33933 1.2531446e-06 5.9197225e-05 8.1051698e-05 -0.00013648949 -408.33933 0 Loop time of 0.64038 on 1 procs for 418 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.339321589 -408.339328121 -408.339328121 Force two-norm initial, final = 0.0373543 2.64415e-07 Force max component initial, final = 0.0329771 1.16871e-07 Final line search alpha, max atom move = 1 1.16871e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5716 | 0.5716 | 0.5716 | 0.0 | 89.26 Neigh | 0.005789 | 0.005789 | 0.005789 | 0.0 | 0.90 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.32 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.04756 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461176 -408.35495 -408.35495 -62.321694 56.485742 -52.885255 -190.56557 -408.35495 0 461200 -408.35509 -408.35509 22.978254 58.865307 -12.634671 22.704125 -408.35509 0 461300 -408.35511 -408.35511 0.057322528 -0.0809869 0.37724361 -0.12428913 -408.35511 0 461400 -408.35511 -408.35511 0.32057491 0.36612292 0.3196942 0.27590761 -408.35511 0 461500 -408.35511 -408.35511 -0.046867223 -0.11619256 0.03644911 -0.06085822 -408.35511 0 461600 -408.35511 -408.35511 0.00024997163 0.00020474146 0.00015332608 0.00039184734 -408.35511 0 461700 -408.35511 -408.35511 4.7272647e-05 2.2452256e-05 3.1509132e-05 8.7856553e-05 -408.35511 0 461800 -408.35511 -408.35511 -8.9691689e-08 -8.183526e-08 -9.8649159e-08 -8.8590647e-08 -408.35511 0 461900 -408.35511 -408.35511 1.424058e-08 1.774841e-08 1.0597169e-08 1.437616e-08 -408.35511 0 461962 -408.35511 -408.35511 -4.3415111e-10 -9.7103932e-10 -8.6455373e-10 5.3313971e-10 -408.35511 0 Loop time of 1.1423 on 1 procs for 786 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 = -408.354948759 -408.355109341 -408.355109341 Force two-norm initial, final = 0.182494 1.77905e-12 Force max component initial, final = 0.163172 8.31365e-13 Final line search alpha, max atom move = 1 8.31365e-13 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99938 | 0.99938 | 0.99938 | 0.0 | 87.49 Neigh | 0.023988 | 0.023988 | 0.023988 | 0.0 | 2.10 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 2.55 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.08 Other | | 0.0887 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 461962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461962 -408.38198 -408.38198 -106.15205 106.60796 -95.672329 -329.39179 -408.38198 0 462000 -408.38245 -408.38245 1.3298506 -0.71665935 -1.800548 6.5067593 -408.38245 0 462100 -408.38247 -408.38247 -1.3556165 -3.4594731 -2.455279 1.8479025 -408.38247 0 462200 -408.38247 -408.38247 0.0061321159 0.17701627 -0.023968717 -0.13465121 -408.38247 0 462300 -408.38247 -408.38247 -0.42074248 -0.58528937 -0.20129562 -0.47564246 -408.38247 0 462400 -408.38247 -408.38247 -0.022634796 -0.052645632 -0.010626612 -0.0046321432 -408.38247 0 462417 -408.38247 -408.38247 0.01457421 0.023510193 0.013995824 0.0062166138 -408.38247 0 Loop time of 0.865005 on 1 procs for 455 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 = -408.38197874 -408.382468774 -408.382468774 Force two-norm initial, final = 0.318629 2.45579e-05 Force max component initial, final = 0.282025 2.01256e-05 Final line search alpha, max atom move = 1 2.01256e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71919 | 0.71919 | 0.71919 | 0.0 | 83.14 Neigh | 0.047255 | 0.047255 | 0.047255 | 0.0 | 5.46 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.03 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.06 Other | | 0.08039 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462417 -408.41936 -408.41936 -144.34779 148.95152 -132.80977 -449.18512 -408.41936 0 462500 -408.42028 -408.42028 2.3010044 9.3278047 -3.4811321 1.0563407 -408.42028 0 462600 -408.4203 -408.4203 -0.025583895 0.95222912 0.16722586 -1.1962067 -408.4203 0 462700 -408.4203 -408.4203 -1.5476157 -0.82318684 -1.8237792 -1.995881 -408.4203 0 462800 -408.4203 -408.4203 1.4065249 1.7629468 1.2638989 1.1927291 -408.4203 0 462900 -408.4203 -408.4203 -0.086364184 -0.062766227 -0.16111835 -0.03520797 -408.4203 0 463000 -408.4203 -408.4203 -0.058842673 -0.036540765 -0.067198629 -0.072788625 -408.4203 0 463100 -408.4203 -408.4203 0.0049664585 0.010166936 0.0044728278 0.00025961123 -408.4203 0 463200 -408.4203 -408.4203 -2.8752857e-05 -3.64473e-05 -3.4828104e-05 -1.4983167e-05 -408.4203 0 463216 -408.4203 -408.4203 -1.4670696e-06 -9.1092461e-06 5.761927e-06 -1.0538898e-06 -408.4203 0 Loop time of 1.35708 on 1 procs for 799 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 = -408.419364489 -408.420298185 -408.420298185 Force two-norm initial, final = 0.43621 1.01077e-08 Force max component initial, final = 0.384554 7.79651e-09 Final line search alpha, max atom move = 1 7.79651e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 81.98 Neigh | 0.049994 | 0.049994 | 0.049994 | 0.0 | 3.68 Comm | 0.074083 | 0.074083 | 0.074083 | 0.0 | 5.46 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.1195 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463216 -408.46581 -408.46581 -177.05655 183.86641 -167.59035 -547.4457 -408.46581 0 463300 -408.46739 -408.46739 -20.128105 -29.927031 3.7963813 -34.253666 -408.46739 0 463400 -408.4678 -408.4678 2.3794677 3.2573477 -2.0753249 5.9563804 -408.4678 0 463500 -408.4678 -408.4678 0.45554758 0.12201866 -0.092175543 1.3367996 -408.4678 0 463600 -408.4678 -408.4678 0.1311034 0.28423877 -0.036492361 0.14556378 -408.4678 0 463700 -408.4678 -408.4678 -0.046538214 -0.060205885 0.015294302 -0.094703057 -408.4678 0 463800 -408.4678 -408.4678 -0.020535437 -0.024444863 -0.035819808 -0.0013416395 -408.4678 0 463900 -408.4678 -408.4678 -0.00013845996 -0.00010089942 0.00036817036 -0.00068265081 -408.4678 0 464000 -408.4678 -408.4678 -5.9156337e-09 5.9997016e-09 3.308654e-08 -5.6833143e-08 -408.4678 0 464100 -408.4678 -408.4678 5.088364e-09 -2.6694256e-08 9.9289986e-09 3.2030349e-08 -408.4678 0 464113 -408.4678 -408.4678 -2.3776878e-08 -3.0203646e-08 -8.7701488e-09 -3.2356838e-08 -408.4678 0 Loop time of 1.43995 on 1 procs for 897 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.465814231 -408.467801927 -408.467801927 Force two-norm initial, final = 0.533668 3.96158e-11 Force max component initial, final = 0.468615 2.77003e-11 Final line search alpha, max atom move = 1 2.77003e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 87.97 Neigh | 0.037799 | 0.037799 | 0.037799 | 0.0 | 2.63 Comm | 0.033485 | 0.033485 | 0.033485 | 0.0 | 2.33 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1008 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 464113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464113 -408.51898 -408.51898 -196.43221 218.73521 -196.40695 -611.6249 -408.51898 0 464200 -408.52076 -408.52076 4.128998 6.20286 7.3389667 -1.1548327 -408.52076 0 464300 -408.52077 -408.52077 -0.55552522 0.20158975 -0.58216723 -1.2859982 -408.52077 0 464400 -408.52077 -408.52077 -0.58584715 -0.98034795 -1.0644823 0.28728876 -408.52077 0 464500 -408.52077 -408.52077 0.08191402 0.086253057 0.1928398 -0.0333508 -408.52077 0 464600 -408.52077 -408.52077 0.022482466 0.019736201 0.0044825069 0.04322869 -408.52077 0 464700 -408.52077 -408.52077 0.01219791 -0.0027434915 0.0050691259 0.034268097 -408.52077 0 464800 -408.52077 -408.52077 0.0067372146 -0.0029713348 0.0060435547 0.017139424 -408.52077 0 464900 -408.52077 -408.52077 -1.2704942e-05 0.00047888074 6.593863e-05 -0.0005829342 -408.52077 0 465000 -408.52077 -408.52077 -3.8818233e-09 7.3955082e-08 1.4212522e-07 -2.2772577e-07 -408.52077 0 465018 -408.52077 -408.52077 1.7271957e-08 2.2004456e-08 1.4019253e-08 1.5792161e-08 -408.52077 0 Loop time of 1.31129 on 1 procs for 905 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 = -408.518977724 -408.520768487 -408.520768487 Force two-norm initial, final = 0.601997 3.85969e-11 Force max component initial, final = 0.523467 1.88254e-11 Final line search alpha, max atom move = 1 1.88254e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 86.36 Neigh | 0.041736 | 0.041736 | 0.041736 | 0.0 | 3.18 Comm | 0.031762 | 0.031762 | 0.031762 | 0.0 | 2.42 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.07 Other | | 0.1042 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 465018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465018 -408.5741 -408.5741 -202.13082 242.88688 -218.90561 -630.37373 -408.5741 0 465100 -408.57602 -408.57602 6.3637563 2.9429088 12.374846 3.773514 -408.57602 0 465200 -408.57604 -408.57604 -0.36182449 -2.145305 2.7072888 -1.6474573 -408.57604 0 465300 -408.57604 -408.57604 0.013076369 -0.13442168 0.040927371 0.13272342 -408.57604 0 465400 -408.57604 -408.57604 0.0019207002 0.0032617988 0.006912833 -0.0044125311 -408.57604 0 465500 -408.57604 -408.57604 -9.0241646e-05 -5.0374299e-05 -3.0956164e-05 -0.00018939448 -408.57604 0 465600 -408.57604 -408.57604 -6.4576632e-06 -1.4513325e-06 -6.4334925e-06 -1.1488164e-05 -408.57604 0 465700 -408.57604 -408.57604 1.3302001e-08 2.8766778e-07 -4.9521192e-07 2.4745015e-07 -408.57604 0 465791 -408.57604 -408.57604 3.1189133e-09 1.0302752e-08 2.1783643e-09 -3.1243769e-09 -408.57604 0 Loop time of 0.91855 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.574101996 -408.576039619 -408.576039619 Force two-norm initial, final = 0.62952 9.583e-12 Force max component initial, final = 0.53942 8.81238e-12 Final line search alpha, max atom move = 1 8.81238e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77837 | 0.77837 | 0.77837 | 0.0 | 84.74 Neigh | 0.038396 | 0.038396 | 0.038396 | 0.0 | 4.18 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.08 Other | | 0.07447 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 465791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465791 -408.62681 -408.62681 -190.1036 251.66863 -230.30453 -591.67489 -408.62681 0 465800 -408.62805 -408.62805 87.382085 126.9231 237.32865 -102.10549 -408.62805 0 465900 -408.62854 -408.62854 7.0674592 -3.1364876 4.9508133 19.388052 -408.62854 0 466000 -408.62855 -408.62855 -0.10580185 -0.15489829 0.068656635 -0.23116389 -408.62855 0 466100 -408.62855 -408.62855 -0.024253291 -0.014005832 0.00021904811 -0.058973089 -408.62855 0 466200 -408.62855 -408.62855 0.0013620875 0.0014448983 0.0013460634 0.0012953009 -408.62855 0 466300 -408.62855 -408.62855 -1.0481743e-06 -1.5766806e-06 5.0582915e-07 -2.0736714e-06 -408.62855 0 466305 -408.62855 -408.62855 1.281317e-08 2.2183392e-08 3.4219888e-08 -1.796377e-08 -408.62855 0 Loop time of 1.10042 on 1 procs for 514 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 = -408.626805567 -408.628546106 -408.628546106 Force two-norm initial, final = 0.6047 1.35576e-10 Force max component initial, final = 0.506216 3.30442e-11 Final line search alpha, max atom move = 1 3.30442e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94106 | 0.94106 | 0.94106 | 0.0 | 85.52 Neigh | 0.052148 | 0.052148 | 0.052148 | 0.0 | 4.74 Comm | 0.030236 | 0.030236 | 0.030236 | 0.0 | 2.75 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.07633 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 466305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466305 -408.67042 -408.67042 -154.02347 250.26289 -227.51691 -484.81638 -408.67042 0 466400 -408.67161 -408.67161 17.115427 11.922752 14.355511 25.068018 -408.67161 0 466500 -408.67162 -408.67162 1.6191055 -0.74201648 2.481256 3.1180768 -408.67162 0 466600 -408.67162 -408.67162 -0.57325709 -0.63330566 -0.17584039 -0.91062523 -408.67162 0 466700 -408.67162 -408.67162 0.027043113 -0.081176892 0.083695741 0.078610489 -408.67162 0 466800 -408.67162 -408.67162 0.00034082942 0.00039382644 0.00046802911 0.00016063272 -408.67162 0 466900 -408.67162 -408.67162 4.1096261e-07 2.1486776e-06 3.6127641e-06 -4.5285539e-06 -408.67162 0 466953 -408.67162 -408.67162 8.8390306e-08 7.1064618e-08 1.1190897e-07 8.2197336e-08 -408.67162 0 Loop time of 0.997785 on 1 procs for 648 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 = -408.670419179 -408.671615562 -408.671615562 Force two-norm initial, final = 0.521764 1.38162e-10 Force max component initial, final = 0.414725 9.57338e-11 Final line search alpha, max atom move = 1 9.57338e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84718 | 0.84718 | 0.84718 | 0.0 | 84.91 Neigh | 0.025374 | 0.025374 | 0.025374 | 0.0 | 2.54 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 2.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.1027 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 466953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466953 -408.69805 -408.69805 -94.940156 228.52068 -206.9106 -306.43055 -408.69805 0 467000 -408.69854 -408.69854 -2.2534996 4.8585014 -5.5704954 -6.0485049 -408.69854 0 467100 -408.69856 -408.69856 -0.590495 -0.63629435 -0.82557067 -0.30961999 -408.69856 0 467200 -408.69856 -408.69856 -0.39180127 0.21558074 -0.079074105 -1.3119104 -408.69856 0 467300 -408.69856 -408.69856 -0.14071857 -0.21293314 -0.1795696 -0.029652961 -408.69856 0 467400 -408.69856 -408.69856 0.00045497335 -0.0027545488 0.0051160656 -0.0009965967 -408.69856 0 467500 -408.69856 -408.69856 0.00024222767 -0.00025662919 -0.0015082693 0.0024915816 -408.69856 0 467600 -408.69856 -408.69856 -7.348672e-05 -0.00011168658 -2.3663355e-05 -8.511023e-05 -408.69856 0 467700 -408.69856 -408.69856 -3.5706244e-07 -3.3912176e-07 -3.6514364e-07 -3.6692193e-07 -408.69856 0 467773 -408.69856 -408.69856 -3.6921452e-09 -3.314832e-09 -4.1970455e-09 -3.564558e-09 -408.69856 0 Loop time of 1.30088 on 1 procs for 820 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 = -408.698053824 -408.698555366 -408.698555366 Force two-norm initial, final = 0.380694 6.00582e-12 Force max component initial, final = 0.262096 3.59014e-12 Final line search alpha, max atom move = 1 3.59014e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.0622 | 1.0622 | 0.0 | 81.65 Neigh | 0.03988 | 0.03988 | 0.03988 | 0.0 | 3.07 Comm | 0.052302 | 0.052302 | 0.052302 | 0.0 | 4.02 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.07 Other | | 0.1454 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 467773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467773 -408.70423 -408.70423 -19.403725 185.08762 -175.88841 -67.410383 -408.70423 0 467800 -408.70427 -408.70427 0.40123724 2.0472453 -6.5273238 5.6837902 -408.70427 0 467900 -408.70427 -408.70427 0.20712325 0.20291525 0.18626508 0.23218941 -408.70427 0 468000 -408.70427 -408.70427 0.093389232 0.088390734 0.094039163 0.0977378 -408.70427 0 468090 -408.70427 -408.70427 0.0034667632 0.00038868842 0.0038997148 0.0061118864 -408.70427 0 Loop time of 0.43597 on 1 procs for 317 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 = -408.704226958 -408.704274459 -408.704274459 Force two-norm initial, final = 0.226553 6.50824e-06 Force max component initial, final = 0.158297 5.22732e-06 Final line search alpha, max atom move = 1 5.22732e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38347 | 0.38347 | 0.38347 | 0.0 | 87.96 Neigh | 0.0038831 | 0.0038831 | 0.0038831 | 0.0 | 0.89 Comm | 0.011422 | 0.011422 | 0.011422 | 0.0 | 2.62 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.09 Other | | 0.03675 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468090 -408.68444 -408.68444 74.811931 130.60172 -127.42077 221.25485 -408.68444 0 468100 -408.68463 -408.68463 -87.796302 -105.80042 -32.358071 -125.23042 -408.68463 0 468200 -408.68468 -408.68468 5.4598051 5.1447335 0.77768018 10.457002 -408.68468 0 468300 -408.68468 -408.68468 0.011004946 -0.032736291 0.23464332 -0.16889219 -408.68468 0 468400 -408.68468 -408.68468 0.16768658 0.12316481 0.36100358 0.018891351 -408.68468 0 468500 -408.68468 -408.68468 0.052675856 -0.01654268 0.0703326 0.10423765 -408.68468 0 468600 -408.68468 -408.68468 0.0013730746 0.00098466174 0.0017448058 0.0013897564 -408.68468 0 468700 -408.68468 -408.68468 0.00017175713 0.00040648896 4.1857388e-05 6.692505e-05 -408.68468 0 468800 -408.68468 -408.68468 6.1550182e-07 1.7809888e-06 -3.8301554e-07 4.4853217e-07 -408.68468 0 468900 -408.68468 -408.68468 3.0387425e-08 5.2361924e-08 5.9150228e-08 -2.0349878e-08 -408.68468 0 468955 -408.68468 -408.68468 1.9723706e-09 1.7881379e-09 3.5138907e-09 6.150834e-10 -408.68468 0 Loop time of 1.36462 on 1 procs for 865 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 = -408.684440934 -408.684677458 -408.684677458 Force two-norm initial, final = 0.252138 4.4094e-12 Force max component initial, final = 0.189226 3.00575e-12 Final line search alpha, max atom move = 1 3.00575e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 86.80 Neigh | 0.015897 | 0.015897 | 0.015897 | 0.0 | 1.16 Comm | 0.029643 | 0.029643 | 0.029643 | 0.0 | 2.17 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.07 Other | | 0.1335 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 468955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468955 -408.64023 -408.64023 162.83817 55.761132 -74.539162 507.29253 -408.64023 0 469000 -408.64135 -408.64135 12.789156 18.945109 -0.18922737 19.611585 -408.64135 0 469100 -408.64142 -408.64142 1.3870427 0.25120777 3.1149937 0.79492673 -408.64142 0 469200 -408.64142 -408.64142 0.086430546 -0.49017044 0.43884461 0.31061747 -408.64142 0 469300 -408.64142 -408.64142 -0.024231315 -0.085390582 -0.19207 0.20476664 -408.64142 0 469400 -408.64142 -408.64142 -0.00084151451 0.0076057664 -0.0080571994 -0.0020731105 -408.64142 0 469458 -408.64142 -408.64142 -8.8376556e-06 -1.3652504e-05 -1.4104442e-05 1.2439793e-06 -408.64142 0 Loop time of 0.70205 on 1 procs for 503 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 = -408.64022718 -408.641416613 -408.641416613 Force two-norm initial, final = 0.46142 6.5254e-08 Force max component initial, final = 0.433882 1.2306e-08 Final line search alpha, max atom move = 1 1.2306e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59995 | 0.59995 | 0.59995 | 0.0 | 85.46 Neigh | 0.029461 | 0.029461 | 0.029461 | 0.0 | 4.20 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 2.68 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.05318 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 469458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469458 -408.57501 -408.57501 244.82455 -9.8973319 -20.007546 764.37852 -408.57501 0 469500 -408.57751 -408.57751 10.240001 -21.857563 27.835899 24.741668 -408.57751 0 469600 -408.57764 -408.57764 0.59654214 1.979801 1.5365112 -1.7266858 -408.57764 0 469700 -408.57764 -408.57764 -0.77105287 -0.58078692 -0.8171905 -0.91518119 -408.57764 0 469800 -408.57764 -408.57764 -0.035897152 0.60504408 -0.040564101 -0.67217144 -408.57764 0 469900 -408.57764 -408.57764 -0.26865868 -0.51231601 -0.58263871 0.28897867 -408.57764 0 470000 -408.57764 -408.57764 -0.064339942 -0.036027586 -0.094382802 -0.062609439 -408.57764 0 470100 -408.57764 -408.57764 -0.4067619 -0.042460556 -0.57129127 -0.60653388 -408.57764 0 470200 -408.57764 -408.57764 -0.14638318 -0.075558563 -0.16886224 -0.19472872 -408.57764 0 470300 -408.57764 -408.57764 0.0021531543 0.002401079 0.0014394114 0.0026189726 -408.57764 0 470400 -408.57764 -408.57764 2.5478522e-07 5.7333857e-06 -2.7539695e-06 -2.2150606e-06 -408.57764 0 470500 -408.57764 -408.57764 -1.6057373e-07 -1.0239339e-07 1.0714098e-07 -4.8646879e-07 -408.57764 0 470600 -408.57764 -408.57764 9.0111599e-10 1.3327967e-08 -3.1188628e-08 2.0564009e-08 -408.57764 0 470623 -408.57764 -408.57764 4.4860296e-09 1.1277724e-08 5.3025264e-09 -3.1221619e-09 -408.57764 0 Loop time of 2.49199 on 1 procs for 1165 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 = -408.575010223 -408.577640375 -408.577640375 Force two-norm initial, final = 0.684856 1.23813e-11 Force max component initial, final = 0.653847 9.65015e-12 Final line search alpha, max atom move = 1 9.65015e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0879 | 2.0879 | 2.0879 | 0.0 | 83.79 Neigh | 0.079154 | 0.079154 | 0.079154 | 0.0 | 3.18 Comm | 0.086166 | 0.086166 | 0.086166 | 0.0 | 3.46 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.05 Other | | 0.2372 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 470623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470623 -408.49521 -408.49521 308.3284 -68.16788 26.237318 966.91575 -408.49521 0 470700 -408.4992 -408.4992 7.1434931 -3.9589558 -3.7674568 29.156892 -408.4992 0 470800 -408.49926 -408.49926 -0.35127689 2.6413056 0.19645479 -3.891591 -408.49926 0 470900 -408.49926 -408.49926 -0.73549763 -0.24594224 -1.4055095 -0.5550412 -408.49926 0 471000 -408.49926 -408.49926 -0.0014463355 0.0019134786 -0.0044857908 -0.0017666944 -408.49926 0 471045 -408.49926 -408.49926 -5.2636141e-05 -0.00013584127 4.0365191e-05 -6.2432343e-05 -408.49926 0 Loop time of 0.730375 on 1 procs for 422 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 = -408.495211584 -408.499257604 -408.499257604 Force two-norm initial, final = 0.867098 9.87077e-07 Force max component initial, final = 0.827257 1.79793e-07 Final line search alpha, max atom move = 1 1.79793e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56731 | 0.56731 | 0.56731 | 0.0 | 77.67 Neigh | 0.067457 | 0.067457 | 0.067457 | 0.0 | 9.24 Comm | 0.02778 | 0.02778 | 0.02778 | 0.0 | 3.80 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.06 Other | | 0.06731 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 471045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471045 -408.40904 -408.40904 341.43078 -112.13736 63.443165 1072.9866 -408.40904 0 471100 -408.41332 -408.41332 38.170436 110.10814 22.364847 -17.961683 -408.41332 0 471200 -408.41358 -408.41358 -2.0020073 2.8793574 -4.7032935 -4.1820859 -408.41358 0 471300 -408.41359 -408.41359 -0.061194093 -0.18176802 -2.6772198 2.6754055 -408.41359 0 471400 -408.41359 -408.41359 -0.11140144 -0.11959396 -0.11666209 -0.097948263 -408.41359 0 471500 -408.41359 -408.41359 0.0033543787 0.0031794468 0.0030221815 0.0038615076 -408.41359 0 471600 -408.41359 -408.41359 -3.3370037e-05 -4.6278669e-05 -1.3984156e-05 -3.9847285e-05 -408.41359 0 471700 -408.41359 -408.41359 1.8239149e-09 -2.7487214e-08 1.858033e-08 1.4378629e-08 -408.41359 0 471800 -408.41359 -408.41359 3.6647332e-08 2.137433e-08 2.9089447e-08 5.947822e-08 -408.41359 0 471826 -408.41359 -408.41359 -1.4014237e-08 -2.0297662e-08 -7.3089347e-09 -1.4436115e-08 -408.41359 0 Loop time of 1.17645 on 1 procs for 781 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 = -408.409042657 -408.413587583 -408.413587583 Force two-norm initial, final = 0.965997 2.26402e-11 Force max component initial, final = 0.918237 1.73792e-11 Final line search alpha, max atom move = 1 1.73792e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 85.47 Neigh | 0.07435 | 0.07435 | 0.07435 | 0.0 | 6.32 Comm | 0.026589 | 0.026589 | 0.026589 | 0.0 | 2.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.06908 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 471826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471826 -408.32268 -408.32268 348.66737 -141.00521 81.975076 1105.0322 -408.32268 0 471900 -408.32771 -408.32771 50.995622 16.868662 80.943771 55.174432 -408.32771 0 472000 -408.32781 -408.32781 0.65847992 0.59027684 -0.29947993 1.6846429 -408.32781 0 472100 -408.32781 -408.32781 0.0033289736 0.047204938 -0.03466828 -0.0025497367 -408.32781 0 472175 -408.32781 -408.32781 -0.039773335 -0.074275811 -0.015351366 -0.029692827 -408.32781 0 Loop time of 0.420173 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.322679685 -408.327807143 -408.327807143 Force two-norm initial, final = 0.997647 7.02279e-05 Force max component initial, final = 0.945935 6.36157e-05 Final line search alpha, max atom move = 1 6.36157e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34179 | 0.34179 | 0.34179 | 0.0 | 81.34 Neigh | 0.032708 | 0.032708 | 0.032708 | 0.0 | 7.78 Comm | 0.012731 | 0.012731 | 0.012731 | 0.0 | 3.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.03253 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 472175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472175 -408.29757 -408.29757 118.5944 37.143506 -55.584785 374.22447 -408.29757 0 472200 -408.29812 -408.29812 66.981136 23.647118 99.961077 77.335213 -408.29812 0 472300 -408.29818 -408.29818 -0.12425851 0.074494813 -1.18417 0.73689968 -408.29818 0 472400 -408.29818 -408.29818 0.37394627 -1.0423732 0.44532775 1.7188842 -408.29818 0 472500 -408.29818 -408.29818 0.092050607 0.19641137 -0.10213699 0.18187744 -408.29818 0 472600 -408.29818 -408.29818 -0.00012933555 -0.0013161356 -0.0010131621 0.0019412911 -408.29818 0 472700 -408.29818 -408.29818 -0.00028291355 -0.00023997942 -0.00030635094 -0.0003024103 -408.29818 0 472800 -408.29818 -408.29818 -2.8653134e-08 9.9617082e-06 -6.123933e-06 -3.9237346e-06 -408.29818 0 472862 -408.29818 -408.29818 -1.6161474e-07 -2.7241374e-07 -8.8982169e-08 -1.234483e-07 -408.29818 0 Loop time of 0.758847 on 1 procs for 687 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.297573334 -408.298177517 -408.298177517 Force two-norm initial, final = 0.339171 3.00697e-10 Force max component initial, final = 0.320443 2.3329e-10 Final line search alpha, max atom move = 1 2.3329e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65565 | 0.65565 | 0.65565 | 0.0 | 86.40 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.68 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 2.78 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.08 Other | | 0.061 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 472862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472862 -408.20923 -408.20923 349.4234 -141.51482 79.071362 1110.7137 -408.20923 0 472900 -408.214 -408.214 -14.517701 -13.987153 -23.971339 -5.5946119 -408.214 0 473000 -408.21429 -408.21429 -0.0095135785 -2.4850139 1.4433275 1.0131457 -408.21429 0 473100 -408.21429 -408.21429 -0.53799638 -0.11386426 -0.36678726 -1.1333376 -408.21429 0 473200 -408.21429 -408.21429 -0.59361426 -0.099069389 -0.98395993 -0.69781346 -408.21429 0 473300 -408.21429 -408.21429 -0.13094591 -0.57124441 -0.26859087 0.44699754 -408.21429 0 473400 -408.21429 -408.21429 0.12005141 0.10517585 0.015097551 0.23988083 -408.21429 0 473500 -408.21429 -408.21429 -0.0037614506 0.035674355 -0.01437521 -0.032583497 -408.21429 0 473600 -408.21429 -408.21429 0.00020982807 -0.0044419865 0.0058017947 -0.00073032397 -408.21429 0 473700 -408.21429 -408.21429 1.6034703e-06 1.8361443e-06 2.8799171e-06 9.4349522e-08 -408.21429 0 473800 -408.21429 -408.21429 6.4662342e-08 -9.2584191e-08 -2.8365049e-07 5.7022171e-07 -408.21429 0 473842 -408.21429 -408.21429 3.8103537e-10 -8.8843028e-09 3.1909324e-09 6.8364765e-09 -408.21429 0 Loop time of 1.14233 on 1 procs for 980 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.209230742 -408.214290265 -408.214290265 Force two-norm initial, final = 1.00165 1.12109e-11 Force max component initial, final = 0.951192 7.61229e-12 Final line search alpha, max atom move = 1 7.61229e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97102 | 0.97102 | 0.97102 | 0.0 | 85.00 Neigh | 0.046528 | 0.046528 | 0.046528 | 0.0 | 4.07 Comm | 0.032262 | 0.032262 | 0.032262 | 0.0 | 2.82 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.08 Other | | 0.09138 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 473842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473842 -408.13441 -408.13441 319.89691 -137.08249 81.130829 1015.6424 -408.13441 0 473872 -408.13816 -408.13816 -102.82706 -119.28215 33.328621 -222.52765 -408.13816 0 Loop time of 0.061434 on 1 procs for 30 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.134409571 -408.138159638 -408.138159638 Force two-norm initial, final = 0.916703 0.223258 Force max component initial, final = 0.870053 0.190599 Final line search alpha, max atom move = 1.64932e-07 3.14358e-08 Iterations, force evaluations = 30 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046443 | 0.046443 | 0.046443 | 0.0 | 75.60 Neigh | 0.0086813 | 0.0086813 | 0.0086813 | 0.0 | 14.13 Comm | 0.002001 | 0.002001 | 0.002001 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.004263 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 473872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473872 -408.06881 -408.06881 180.00358 -248.78959 110.2214 678.57895 -408.06881 0 473897 -408.0718 -408.0718 -30.017243 -103.88919 63.960296 -50.122834 -408.0718 0 Loop time of 0.0625219 on 1 procs for 25 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.068813915 -408.071802118 -408.071802118 Force two-norm initial, final = 0.671025 0.117822 Force max component initial, final = 0.581522 0.0890608 Final line search alpha, max atom move = 4.65569e-07 4.14639e-08 Iterations, force evaluations = 25 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046905 | 0.046905 | 0.046905 | 0.0 | 75.02 Neigh | 0.008882 | 0.008882 | 0.008882 | 0.0 | 14.21 Comm | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.07 Other | | 0.00458 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473897 -408.01431 -408.01431 206.60238 -214.3725 133.77056 700.40909 -408.01431 0 473900 -408.01463 -408.01463 311.86808 250.80466 23.849021 660.95057 -408.01463 0 474000 -408.01916 -408.01916 -2.5429229 -12.113789 -8.9430633 13.428083 -408.01916 0 474100 -408.01921 -408.01921 1.4475754 4.0695049 0.063428069 0.20979337 -408.01921 0 474200 -408.01921 -408.01921 2.4685977 4.0783171 3.007196 0.32027981 -408.01921 0 474300 -408.01921 -408.01921 -1.7735117 -11.465988 -3.6184718 9.7639246 -408.01921 0 474400 -408.01921 -408.01921 -0.24334183 -0.84884357 -1.0048641 1.1236821 -408.01921 0 474500 -408.01921 -408.01921 -0.031721964 -0.048598956 -0.018106205 -0.02846073 -408.01921 0 474600 -408.01921 -408.01921 -0.00024489374 -0.0015052823 0.001229378 -0.00045877689 -408.01921 0 474700 -408.01921 -408.01921 9.6964477e-08 1.930724e-06 -1.756059e-06 1.1622837e-07 -408.01921 0 474767 -408.01921 -408.01921 3.952689e-09 -1.3678599e-09 1.4994642e-08 -1.7687152e-09 -408.01921 0 Loop time of 0.983474 on 1 procs for 870 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 = -408.014309788 -408.019212481 -408.019212481 Force two-norm initial, final = 0.667463 2.06577e-11 Force max component initial, final = 0.600356 1.28538e-11 Final line search alpha, max atom move = 1 1.28538e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8301 | 0.8301 | 0.8301 | 0.0 | 84.40 Neigh | 0.04413 | 0.04413 | 0.04413 | 0.0 | 4.49 Comm | 0.028838 | 0.028838 | 0.028838 | 0.0 | 2.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.07941 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 474767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474767 -407.97661 -407.97661 178.61982 -85.128696 54.062448 566.92571 -407.97661 0 474800 -407.97782 -407.97782 -5.0216835 -62.609769 50.536868 -2.9921497 -407.97782 0 474900 -407.97791 -407.97791 -3.0851108 -5.3641553 -3.0202203 -0.87095685 -407.97791 0 475000 -407.97791 -407.97791 0.01920196 0.090363766 0.61563263 -0.64839052 -407.97791 0 475100 -407.97791 -407.97791 0.00084585108 -0.028452865 0.024478633 0.0065117847 -407.97791 0 475200 -407.97791 -407.97791 0.00026913917 0.00055105307 -0.00075204828 0.0010084127 -407.97791 0 475300 -407.97791 -407.97791 2.2432971e-08 -5.0275771e-08 -7.7045522e-08 1.9462021e-07 -407.97791 0 475392 -407.97791 -407.97791 -1.8962153e-09 -1.7793946e-09 7.0601881e-10 -4.6152701e-09 -407.97791 0 Loop time of 0.709905 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.976609745 -407.977914724 -407.977914724 Force two-norm initial, final = 0.512643 4.65479e-12 Force max component initial, final = 0.486052 3.9567e-12 Final line search alpha, max atom move = 1 3.9567e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60771 | 0.60771 | 0.60771 | 0.0 | 85.60 Neigh | 0.021275 | 0.021275 | 0.021275 | 0.0 | 3.00 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.93 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.08 Other | | 0.05939 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475392 -407.94876 -407.94876 123.27606 -60.457988 36.936229 393.34994 -407.94876 0 475400 -407.94918 -407.94918 -56.449266 -78.940827 -18.660841 -71.74613 -407.94918 0 475500 -407.94939 -407.94939 2.8020997 5.7992312 2.0200626 0.58700529 -407.94939 0 475600 -407.94939 -407.94939 -0.028816329 -0.32021673 -0.83140483 1.0651726 -407.94939 0 475700 -407.94939 -407.94939 -0.65537617 -0.5132503 -0.80933546 -0.64354276 -407.94939 0 475800 -407.94939 -407.94939 0.14661062 0.10114227 0.21338353 0.12530605 -407.94939 0 475900 -407.94939 -407.94939 5.8848642e-05 -0.00045299145 2.6039525e-05 0.00060349786 -407.94939 0 476000 -407.94939 -407.94939 5.9429933e-06 7.0237283e-06 5.7229437e-06 5.0823078e-06 -407.94939 0 476100 -407.94939 -407.94939 -1.9523939e-07 -1.4381917e-07 -2.6312442e-07 -1.7877457e-07 -407.94939 0 476178 -407.94939 -407.94939 -8.5260039e-09 -8.7708223e-09 -6.0318025e-09 -1.0775387e-08 -407.94939 0 Loop time of 0.848657 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.948761275 -407.949392974 -407.949392974 Force two-norm initial, final = 0.355714 1.43674e-11 Force max component initial, final = 0.337299 9.23965e-12 Final line search alpha, max atom move = 1 9.23965e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73351 | 0.73351 | 0.73351 | 0.0 | 86.43 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.51 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 2.82 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.069 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 476178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476178 -407.933 -407.933 70.696122 -31.028046 22.478445 220.63797 -407.933 0 476200 -407.93318 -407.93318 -6.6184399 11.254881 -21.81728 -9.2929207 -407.93318 0 476300 -407.93319 -407.93319 1.2301304 2.8156739 0.48170677 0.39301054 -407.93319 0 476400 -407.93319 -407.93319 0.10713764 0.21258414 0.29468984 -0.18586105 -407.93319 0 476500 -407.93319 -407.93319 0.052638984 -0.022990427 0.070381263 0.11052612 -407.93319 0 476600 -407.93319 -407.93319 -0.0024432809 -0.0020125899 -0.0017581389 -0.003559114 -407.93319 0 476700 -407.93319 -407.93319 -5.0713712e-06 -1.4749188e-06 -8.5225468e-06 -5.216648e-06 -407.93319 0 476800 -407.93319 -407.93319 1.8796123e-09 -5.6861959e-09 -4.9905113e-09 1.6315544e-08 -407.93319 0 476851 -407.93319 -407.93319 -3.3641571e-09 -1.4070118e-08 -3.8440842e-11 4.0160881e-09 -407.93319 0 Loop time of 0.713735 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.932997133 -407.933194673 -407.933194673 Force two-norm initial, final = 0.199131 1.67802e-11 Force max component initial, final = 0.189223 1.2068e-11 Final line search alpha, max atom move = 1 1.2068e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61716 | 0.61716 | 0.61716 | 0.0 | 86.47 Neigh | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.53 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 2.82 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.08 Other | | 0.05767 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 476851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476851 -407.93016 -407.93016 13.090667 -5.7221101 3.5515851 41.442525 -407.93016 0 476900 -407.93017 -407.93017 -0.19130147 -0.85026507 0.33857391 -0.062213263 -407.93017 0 477000 -407.93017 -407.93017 -0.00099466519 0.00074106328 -0.0037465498 2.1490998e-05 -407.93017 0 477100 -407.93017 -407.93017 -0.00037134017 -0.0020700939 -3.8914134e-06 0.00095996483 -407.93017 0 477200 -407.93017 -407.93017 -3.9996081e-06 3.1431291e-05 -2.8216928e-05 -1.5213188e-05 -407.93017 0 477300 -407.93017 -407.93017 5.2272694e-09 1.0548733e-08 5.6275613e-09 -4.9448648e-10 -407.93017 0 477384 -407.93017 -407.93017 -1.0502645e-08 -8.0491615e-09 -4.9036217e-09 -1.8555152e-08 -407.93017 0 Loop time of 0.593277 on 1 procs for 533 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 = -407.930159067 -407.930166174 -407.930166174 Force two-norm initial, final = 0.0373583 1.79931e-11 Force max component initial, final = 0.0355444 1.59143e-11 Final line search alpha, max atom move = 1 1.59143e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52555 | 0.52555 | 0.52555 | 0.0 | 88.58 Neigh | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.16 Comm | 0.016123 | 0.016123 | 0.016123 | 0.0 | 2.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.05007 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 477384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477384 -407.93981 -407.93981 -41.132239 21.319025 -13.100537 -131.61521 -407.93981 0 477400 -407.93987 -407.93987 9.6086625 -15.977486 -1.44424 46.247714 -407.93987 0 477500 -407.93988 -407.93988 -1.9260623 -2.3354358 -3.5021377 0.059386731 -407.93988 0 477600 -407.93988 -407.93988 -0.52540322 0.69720556 -0.8137344 -1.4596808 -407.93988 0 477700 -407.93988 -407.93988 -0.86999845 -0.97670732 -0.35031424 -1.2829738 -407.93988 0 477800 -407.93988 -407.93988 0.0044557898 -0.0087701211 -0.0060140743 0.028151565 -407.93988 0 477900 -407.93988 -407.93988 0.0025042841 -0.00012153257 0.0056543102 0.0019800746 -407.93988 0 478000 -407.93988 -407.93988 1.0458663e-05 -1.7189772e-05 1.5174687e-05 3.3391074e-05 -407.93988 0 478100 -407.93988 -407.93988 5.3044855e-07 4.4703716e-07 5.3354323e-07 6.1076527e-07 -407.93988 0 478200 -407.93988 -407.93988 -1.0080187e-08 -1.5839518e-08 -9.3887697e-09 -5.0122746e-09 -407.93988 0 478300 -407.93988 -407.93988 4.3322785e-09 3.3320889e-09 5.0310812e-09 4.6336655e-09 -407.93988 0 478309 -407.93988 -407.93988 -1.3051375e-09 -2.4413314e-09 -1.6412591e-09 1.6717791e-10 -407.93988 0 Loop time of 1.06138 on 1 procs for 925 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 = -407.939806413 -407.939879561 -407.939879561 Force two-norm initial, final = 0.119207 2.75038e-12 Force max component initial, final = 0.112885 2.09378e-12 Final line search alpha, max atom move = 1 2.09378e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9264 | 0.9264 | 0.9264 | 0.0 | 87.28 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 1.06 Comm | 0.036677 | 0.036677 | 0.036677 | 0.0 | 3.46 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.086 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 478309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478309 -407.96215 -407.96215 -95.448243 47.208811 -25.664264 -307.88928 -407.96215 0 478400 -407.96254 -407.96254 -11.195449 -22.013623 -5.9392269 -5.6334974 -407.96254 0 478500 -407.96254 -407.96254 -0.73355753 -0.040873736 -2.0955367 -0.064262105 -407.96254 0 478600 -407.96254 -407.96254 -0.26241648 -0.1035512 0.071076312 -0.75477456 -407.96254 0 478700 -407.96254 -407.96254 0.029763405 0.024236611 0.031840041 0.033213564 -407.96254 0 478800 -407.96254 -407.96254 0.0026467703 0.0023480127 0.0029202977 0.0026720004 -407.96254 0 478900 -407.96254 -407.96254 7.3291502e-06 3.2104587e-05 -1.5846105e-05 5.7289687e-06 -407.96254 0 479000 -407.96254 -407.96254 -7.0195063e-08 -3.2466492e-07 2.2426308e-07 -1.1018335e-07 -407.96254 0 479041 -407.96254 -407.96254 4.4488551e-08 2.3751891e-08 5.2982462e-08 5.6731299e-08 -407.96254 0 Loop time of 0.867791 on 1 procs for 732 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 = -407.962150999 -407.962542053 -407.962542053 Force two-norm initial, final = 0.277697 6.97013e-11 Force max component initial, final = 0.264062 4.86572e-11 Final line search alpha, max atom move = 1 4.86572e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74947 | 0.74947 | 0.74947 | 0.0 | 86.36 Neigh | 0.024667 | 0.024667 | 0.024667 | 0.0 | 2.84 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.74 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.06905 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 479041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479041 -407.99715 -407.99715 -147.89955 66.999176 -44.286138 -466.41168 -407.99715 0 479100 -407.99805 -407.99805 -7.9585239 -3.6618689 -21.841808 1.6281049 -407.99805 0 479200 -407.99809 -407.99809 0.39309676 0.095909959 0.37081594 0.71256438 -407.99809 0 479300 -407.99809 -407.99809 0.063356728 0.0094241604 0.068472151 0.11217387 -407.99809 0 479400 -407.99809 -407.99809 -0.001805723 -0.016915584 -0.029055695 0.04055411 -407.99809 0 479500 -407.99809 -407.99809 0.0068740985 0.0097151846 0.0025015233 0.0084055876 -407.99809 0 479600 -407.99809 -407.99809 -3.6089127e-07 8.9471318e-06 1.6233314e-05 -2.626312e-05 -407.99809 0 479700 -407.99809 -407.99809 -9.3672142e-08 -5.0265817e-07 -2.9908471e-07 5.2072645e-07 -407.99809 0 479787 -407.99809 -407.99809 -2.5845218e-09 -3.2727736e-08 9.6148847e-08 -7.1174676e-08 -407.99809 0 Loop time of 0.98412 on 1 procs for 746 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 = -407.997153322 -407.998087404 -407.998087404 Force two-norm initial, final = 0.42107 1.17054e-10 Force max component initial, final = 0.399978 8.24428e-11 Final line search alpha, max atom move = 1 8.24428e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84492 | 0.84492 | 0.84492 | 0.0 | 85.86 Neigh | 0.034211 | 0.034211 | 0.034211 | 0.0 | 3.48 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.60 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.08 Other | | 0.07855 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479787 -408.04425 -408.04425 -195.19336 90.367548 -59.191219 -616.7564 -408.04425 0 479800 -408.04564 -408.04564 -104.84691 -115.01248 -140.04453 -59.483728 -408.04564 0 479838 -408.04603 -408.04603 -7.3626703 -17.64474 62.25406 -66.69733 -408.04603 0 Loop time of 0.0968289 on 1 procs for 51 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.044253619 -408.046033561 -408.046033561 Force two-norm initial, final = 0.557371 0.0805628 Force max component initial, final = 0.528824 0.0571893 Final line search alpha, max atom move = 1.60816e-06 9.19699e-08 Iterations, force evaluations = 51 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067021 | 0.067021 | 0.067021 | 0.0 | 69.22 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 20.15 Comm | 0.0038285 | 0.0038285 | 0.0038285 | 0.0 | 3.95 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.07 Other | | 0.00638 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 479838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479838 -408.10374 -408.10374 -249.61053 84.047783 -6.2439478 -826.63542 -408.10374 0 479900 -408.10623 -408.10623 -8.2264164 -0.76494302 -1.9084449 -22.005861 -408.10623 0 480000 -408.10638 -408.10638 1.4344947 5.4920636 0.59306805 -1.7816475 -408.10638 0 480100 -408.10638 -408.10638 -0.6635653 -0.99763324 -0.17630384 -0.81675882 -408.10638 0 480200 -408.10638 -408.10638 -0.15386018 -1.0339438 0.14857728 0.423786 -408.10638 0 480300 -408.10638 -408.10638 -0.48716484 -0.53079289 -0.7679289 -0.16277274 -408.10638 0 480400 -408.10638 -408.10638 0.0012979776 -0.014520371 0.015345794 0.00306851 -408.10638 0 480473 -408.10638 -408.10638 9.2004733e-06 0.00012798225 -0.00011418321 1.3802379e-05 -408.10638 0 Loop time of 0.880175 on 1 procs for 635 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 = -408.103743599 -408.10637744 -408.10637744 Force two-norm initial, final = 0.734453 1.48261e-07 Force max component initial, final = 0.708634 1.09673e-07 Final line search alpha, max atom move = 1 1.09673e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7527 | 0.7527 | 0.7527 | 0.0 | 85.52 Neigh | 0.041318 | 0.041318 | 0.041318 | 0.0 | 4.69 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 2.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.07 Other | | 0.06246 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480473 -408.17368 -408.17368 -277.51701 119.60542 -74.487482 -877.66899 -408.17368 0 480500 -408.1768 -408.1768 68.154647 18.112533 106.88072 79.470693 -408.1768 0 480600 -408.17716 -408.17716 -1.3149508 2.8025573 -7.9759725 1.2285628 -408.17716 0 480700 -408.17717 -408.17717 5.4267286 2.6873274 7.2462949 6.3465635 -408.17717 0 480800 -408.17717 -408.17717 -0.07044994 -0.3378681 0.59507654 -0.46855825 -408.17717 0 480900 -408.17717 -408.17717 0.0034702474 0.0050044972 0.0034442203 0.0019620246 -408.17717 0 480908 -408.17717 -408.17717 -0.0017989656 0.022210054 -0.031747734 0.0041407833 -408.17717 0 Loop time of 0.561325 on 1 procs for 435 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 = -408.173678477 -408.177170492 -408.177170492 Force two-norm initial, final = 0.791944 3.35787e-05 Force max component initial, final = 0.752186 2.72022e-05 Final line search alpha, max atom move = 1 2.72022e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46057 | 0.46057 | 0.46057 | 0.0 | 82.05 Neigh | 0.028662 | 0.028662 | 0.028662 | 0.0 | 5.11 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 4.07 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.04874 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 480908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480908 -408.25327 -408.25327 -309.53585 120.43258 -75.924896 -973.11522 -408.25327 0 481000 -408.25753 -408.25753 71.686745 27.925872 59.781142 127.35322 -408.25753 0 481100 -408.25764 -408.25764 -2.6656522 -2.0390217 -4.2593367 -1.6985983 -408.25764 0 481200 -408.25764 -408.25764 0.40803321 0.48223859 0.691292 0.05056905 -408.25764 0 481300 -408.25764 -408.25764 -0.15179413 -0.18181088 0.021638824 -0.29521035 -408.25764 0 481400 -408.25764 -408.25764 -0.00016621003 0.00063300317 -0.00097452346 -0.0001571098 -408.25764 0 481423 -408.25764 -408.25764 1.7917295e-05 9.3263957e-05 -4.0436523e-05 9.244506e-07 -408.25764 0 Loop time of 0.771024 on 1 procs for 515 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 = -408.253266531 -408.257636604 -408.257636604 Force two-norm initial, final = 0.876771 2.10544e-07 Force max component initial, final = 0.833745 7.98667e-08 Final line search alpha, max atom move = 1 7.98667e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64297 | 0.64297 | 0.64297 | 0.0 | 83.39 Neigh | 0.041355 | 0.041355 | 0.041355 | 0.0 | 5.36 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 2.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.08 Other | | 0.06411 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 481423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481423 -408.33975 -408.33975 -328.04929 117.70019 -69.699589 -1032.1485 -408.33975 0 481500 -408.34473 -408.34473 -19.79728 -21.138176 -4.1321484 -34.121515 -408.34473 0 481600 -408.34476 -408.34476 -0.26493557 -0.34228131 -0.23177392 -0.22075148 -408.34476 0 481700 -408.34476 -408.34476 0.14081602 0.16076347 0.20293951 0.058745075 -408.34476 0 481800 -408.34476 -408.34476 -0.012373675 0.024382924 -0.069635346 0.008131396 -408.34476 0 481900 -408.34476 -408.34476 -4.7964752e-06 8.2257393e-05 -1.1642904e-05 -8.5003915e-05 -408.34476 0 482000 -408.34476 -408.34476 1.1285573e-10 -4.0839585e-07 3.1749313e-07 9.1241288e-08 -408.34476 0 482097 -408.34476 -408.34476 -4.0409231e-08 -1.8034103e-08 -5.2581914e-08 -5.0611677e-08 -408.34476 0 Loop time of 1.07296 on 1 procs for 674 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 = -408.339750067 -408.344756138 -408.344756138 Force two-norm initial, final = 0.928887 6.71544e-11 Force max component initial, final = 0.884045 4.50247e-11 Final line search alpha, max atom move = 1 4.50247e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89937 | 0.89937 | 0.89937 | 0.0 | 83.82 Neigh | 0.047381 | 0.047381 | 0.047381 | 0.0 | 4.42 Comm | 0.028777 | 0.028777 | 0.028777 | 0.0 | 2.68 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.08 Other | | 0.09646 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482097 -408.4296 -408.4296 -333.09151 99.910875 -54.560314 -1044.6251 -408.4296 0 482100 -408.43027 -408.43027 371.68566 -213.06869 179.66317 1148.4625 -408.43027 0 482200 -408.43481 -408.43481 -45.274216 -42.160916 -46.158716 -47.503016 -408.43481 0 482300 -408.43482 -408.43482 1.7376751 0.95365934 4.1305 0.12886607 -408.43482 0 482400 -408.43482 -408.43482 0.29921101 0.44392183 0.31788949 0.13582173 -408.43482 0 482500 -408.43482 -408.43482 -0.77678718 -0.76313267 -0.46483666 -1.1023922 -408.43482 0 482600 -408.43482 -408.43482 -0.036487633 -0.010459271 -0.043878152 -0.055125476 -408.43482 0 482666 -408.43482 -408.43482 -9.1071716e-05 -0.0014961841 0.00029341076 0.00092955823 -408.43482 0 Loop time of 0.870125 on 1 procs for 569 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 = -408.42960093 -408.434818091 -408.434818091 Force two-norm initial, final = 0.938325 2.65945e-06 Force max component initial, final = 0.894442 1.28039e-06 Final line search alpha, max atom move = 1 1.28039e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71852 | 0.71852 | 0.71852 | 0.0 | 82.58 Neigh | 0.045131 | 0.045131 | 0.045131 | 0.0 | 5.19 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 2.78 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.0814 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 482666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482666 -408.51766 -408.51766 -319.66297 67.870117 -28.401149 -998.45789 -408.51766 0 482700 -408.52258 -408.52258 44.393795 21.833522 -108.83739 220.18526 -408.52258 0 482800 -408.52288 -408.52288 -10.246251 -14.196383 -14.307923 -2.2344473 -408.52288 0 482900 -408.52289 -408.52289 0.95104404 2.0945888 1.0292419 -0.27069859 -408.52289 0 483000 -408.52289 -408.52289 -0.12849699 0.37810483 0.32030793 -1.0839037 -408.52289 0 483100 -408.52289 -408.52289 0.20916155 0.42864522 0.00865532 0.1901841 -408.52289 0 483200 -408.52289 -408.52289 0.071096704 0.063833561 0.080703506 0.068753045 -408.52289 0 483300 -408.52289 -408.52289 0.0082028568 0.065436963 0.0023693521 -0.043197745 -408.52289 0 483400 -408.52289 -408.52289 -0.00078890204 -0.0076968773 0.0076847648 -0.0023545936 -408.52289 0 483500 -408.52289 -408.52289 1.0516227e-06 1.0727022e-06 1.05827e-06 1.0238959e-06 -408.52289 0 483600 -408.52289 -408.52289 -2.7333134e-08 -1.4376351e-07 -2.993009e-08 9.1694197e-08 -408.52289 0 483664 -408.52289 -408.52289 -5.1125256e-09 -4.1114769e-09 2.6259521e-09 -1.3852052e-08 -408.52289 0 Loop time of 1.4306 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.517662192 -408.522892501 -408.522892501 Force two-norm initial, final = 0.894893 1.3234e-11 Force max component initial, final = 0.854642 1.18591e-11 Final line search alpha, max atom move = 1 1.18591e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 84.40 Neigh | 0.05454 | 0.05454 | 0.05454 | 0.0 | 3.81 Comm | 0.041826 | 0.041826 | 0.041826 | 0.0 | 2.92 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.08 Other | | 0.1254 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 483664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483664 -408.59787 -408.59787 -284.82311 20.88622 9.5191576 -884.87471 -408.59787 0 483700 -408.60154 -408.60154 -6.545519 -5.8621317 -20.001482 6.2270563 -408.60154 0 483800 -408.60171 -408.60171 -0.95627508 0.7288018 -0.88292616 -2.7147009 -408.60171 0 483900 -408.60171 -408.60171 -1.1312575 -1.7662547 -1.4007092 -0.22680876 -408.60171 0 484000 -408.60171 -408.60171 -0.7560983 -0.8577763 0.34936519 -1.7598838 -408.60171 0 484100 -408.60171 -408.60171 -0.017749366 0.00011843534 -0.066860147 0.013493613 -408.60171 0 484200 -408.60171 -408.60171 0.013938965 0.022789425 0.030176013 -0.011148542 -408.60171 0 484300 -408.60171 -408.60171 -0.0019487752 -0.003202118 -0.0021855723 -0.00045863522 -408.60171 0 484400 -408.60171 -408.60171 3.263252e-07 7.2824621e-05 -6.2681157e-05 -9.164488e-06 -408.60171 0 484426 -408.60171 -408.60171 1.7149295e-06 2.7320397e-06 3.1110966e-06 -6.9834768e-07 -408.60171 0 Loop time of 1.12528 on 1 procs for 762 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 = -408.597873444 -408.601714133 -408.601714133 Force two-norm initial, final = 0.791972 6.2082e-09 Force max component initial, final = 0.757197 2.6615e-09 Final line search alpha, max atom move = 1 2.6615e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93181 | 0.93181 | 0.93181 | 0.0 | 82.81 Neigh | 0.061562 | 0.061562 | 0.061562 | 0.0 | 5.47 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 2.97 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.08 Other | | 0.09736 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 484426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484426 -408.66231 -408.66231 -227.30282 -39.3135 58.789775 -701.38474 -408.66231 0 484500 -408.66467 -408.66467 -26.766297 -42.976186 -23.578653 -13.744053 -408.66467 0 484600 -408.66473 -408.66473 1.5655266 1.4987606 1.129466 2.0683533 -408.66473 0 484700 -408.66473 -408.66473 -0.87542162 -0.65482094 -2.8621268 0.89068282 -408.66473 0 484800 -408.66473 -408.66473 0.025612973 0.059999785 0.047221672 -0.03038254 -408.66473 0 484900 -408.66473 -408.66473 -0.037695479 -0.17738472 0.0034039489 0.060894331 -408.66473 0 485000 -408.66473 -408.66473 -0.023120923 0.0070029375 -0.04562108 -0.030744627 -408.66473 0 485100 -408.66473 -408.66473 -0.004276927 0.00123714 -0.006857507 -0.007210414 -408.66473 0 485200 -408.66473 -408.66473 1.9705493e-05 -2.8666023e-05 -0.00023670604 0.00032448855 -408.66473 0 485300 -408.66473 -408.66473 -1.8578439e-09 -2.0581454e-09 1.0466575e-09 -4.5620438e-09 -408.66473 0 485400 -408.66473 -408.66473 1.8755233e-08 2.3852569e-08 1.5423147e-08 1.6989983e-08 -408.66473 0 485403 -408.66473 -408.66473 1.6551599e-09 3.2552203e-09 1.4110453e-09 2.9921406e-10 -408.66473 0 Loop time of 1.41438 on 1 procs for 977 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.662305863 -408.66473129 -408.66473129 Force two-norm initial, final = 0.630926 3.68454e-12 Force max component initial, final = 0.600034 2.78403e-12 Final line search alpha, max atom move = 1 2.78403e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 85.27 Neigh | 0.040795 | 0.040795 | 0.040795 | 0.0 | 2.88 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 2.87 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.09 Other | | 0.1255 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 485403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485403 -408.70545 -408.70545 -152.83673 -105.0639 114.90651 -468.3528 -408.70545 0 485500 -408.7065 -408.7065 5.4412368 6.138229 4.8427076 5.3427737 -408.7065 0 485600 -408.70651 -408.70651 -0.5274214 0.42965267 -1.3030226 -0.70889425 -408.70651 0 485700 -408.70651 -408.70651 -0.21381248 -0.35441457 -0.32052079 0.033497908 -408.70651 0 485800 -408.70651 -408.70651 0.14206681 0.13017144 0.094657839 0.20137117 -408.70651 0 485900 -408.70651 -408.70651 -0.022047335 0.14998034 0.0059939641 -0.2221163 -408.70651 0 486000 -408.70651 -408.70651 -0.026396961 -0.015317137 -0.031160061 -0.032713684 -408.70651 0 486031 -408.70651 -408.70651 0.01127678 0.030446331 -0.020020104 0.023404113 -408.70651 0 Loop time of 0.914277 on 1 procs for 628 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 = -408.705454877 -408.706510823 -408.706510823 Force two-norm initial, final = 0.439616 3.80338e-05 Force max component initial, final = 0.4006 2.60388e-05 Final line search alpha, max atom move = 1 2.60388e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.769 | 0.769 | 0.769 | 0.0 | 84.11 Neigh | 0.038893 | 0.038893 | 0.038893 | 0.0 | 4.25 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 2.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07892 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486031 -408.72317 -408.72317 -63.602523 -175.36111 168.38852 -183.83498 -408.72317 0 486100 -408.72335 -408.72335 -4.3369834 -15.840321 12.089672 -9.2603013 -408.72335 0 486200 -408.72335 -408.72335 -0.35500224 -0.54356071 -0.36070127 -0.16074474 -408.72335 0 486300 -408.72335 -408.72335 -0.0091564903 0.0034582887 -0.03789183 0.0069640709 -408.72335 0 486400 -408.72335 -408.72335 3.7681466e-05 -0.00053944945 0.0006503706 2.1232502e-06 -408.72335 0 486500 -408.72335 -408.72335 -3.2089712e-10 2.7202063e-09 -1.4776059e-08 1.1093161e-08 -408.72335 0 486600 -408.72335 -408.72335 2.2773089e-08 2.903575e-08 1.2825521e-08 2.6457997e-08 -408.72335 0 486665 -408.72335 -408.72335 -3.9736584e-09 -8.4473537e-09 -2.6789629e-10 -3.2057253e-09 -408.72335 0 Loop time of 0.889496 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.723166628 -408.723350562 -408.723350562 Force two-norm initial, final = 0.265308 2.05252e-11 Force max component initial, final = 0.157222 7.22495e-12 Final line search alpha, max atom move = 1 7.22495e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77032 | 0.77032 | 0.77032 | 0.0 | 86.60 Neigh | 0.014082 | 0.014082 | 0.014082 | 0.0 | 1.58 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 2.82 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07914 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 486665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486665 -408.71534 -408.71534 27.723295 -235.54748 220.18572 98.531641 -408.71534 0 486700 -408.71542 -408.71542 9.7599943 15.86885 10.052623 3.3585104 -408.71542 0 486800 -408.71543 -408.71543 0.25109683 0.21419811 0.50909813 0.029994245 -408.71543 0 486900 -408.71543 -408.71543 0.0060261359 0.0072491809 0.0056810771 0.0051481496 -408.71543 0 486932 -408.71543 -408.71543 0.0048422595 0.002797431 0.0065004227 0.0052289247 -408.71543 0 Loop time of 0.356623 on 1 procs for 267 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 = -408.715343935 -408.71542566 -408.71542566 Force two-norm initial, final = 0.289351 7.72606e-06 Force max component initial, final = 0.201438 5.55818e-06 Final line search alpha, max atom move = 1 5.55818e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30708 | 0.30708 | 0.30708 | 0.0 | 86.11 Neigh | 0.0083828 | 0.0083828 | 0.0083828 | 0.0 | 2.35 Comm | 0.0098815 | 0.0098815 | 0.0098815 | 0.0 | 2.77 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.09 Other | | 0.03089 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 486932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486932 -408.68664 -408.68664 103.89791 -270.09198 255.06449 326.72121 -408.68664 0 487000 -408.68719 -408.68719 3.6601204 5.4510669 -0.61501991 6.1443142 -408.68719 0 487100 -408.6872 -408.6872 0.47748867 0.58985207 0.49390053 0.3487134 -408.6872 0 487200 -408.6872 -408.6872 -0.28362954 -0.73324026 -0.26053839 0.14289002 -408.6872 0 487300 -408.6872 -408.6872 -0.20417248 -0.13535963 -0.27904568 -0.19811214 -408.6872 0 487400 -408.6872 -408.6872 -6.1434866e-06 5.7556959e-05 -2.521167e-05 -5.0775748e-05 -408.6872 0 487500 -408.6872 -408.6872 1.008184e-07 2.4050006e-07 3.5910837e-07 -2.9715322e-07 -408.6872 0 487600 -408.6872 -408.6872 6.4577634e-08 5.4824334e-08 8.1253518e-08 5.765505e-08 -408.6872 0 487700 -408.6872 -408.6872 -2.6034083e-09 1.8019803e-10 -4.7934464e-09 -3.1969764e-09 -408.6872 0 487750 -408.6872 -408.6872 -8.9672779e-10 3.9951885e-10 -7.0218866e-10 -2.3875136e-09 -408.6872 0 Loop time of 1.15346 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.686643078 -408.687197999 -408.687197999 Force two-norm initial, final = 0.431996 2.47303e-12 Force max component initial, final = 0.279415 2.04166e-12 Final line search alpha, max atom move = 1 2.04166e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99317 | 0.99317 | 0.99317 | 0.0 | 86.10 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 1.98 Comm | 0.03275 | 0.03275 | 0.03275 | 0.0 | 2.84 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.09 Other | | 0.1035 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 487750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487750 -408.64374 -408.64374 158.49539 -289.66373 270.46548 494.68443 -408.64374 0 487800 -408.64488 -408.64488 -4.6037036 -5.1181319 -6.1551149 -2.5378639 -408.64488 0 487900 -408.64492 -408.64492 1.6121027 2.4470317 4.4851931 -2.0959167 -408.64492 0 488000 -408.64493 -408.64493 -0.040647311 1.2432734 0.13615547 -1.5013708 -408.64493 0 488100 -408.64493 -408.64493 0.0017977744 0.0043656657 -0.0058918102 0.0069194676 -408.64493 0 488200 -408.64493 -408.64493 3.9008457e-06 -3.2363409e-05 -2.6518317e-05 7.0584263e-05 -408.64493 0 488300 -408.64493 -408.64493 6.7325697e-08 6.1072043e-08 1.6539359e-07 -2.4488546e-08 -408.64493 0 488308 -408.64493 -408.64493 -6.0660038e-09 -2.3893839e-08 -1.5521211e-09 7.2479485e-09 -408.64493 0 Loop time of 0.805538 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.643735634 -408.644926531 -408.644926531 Force two-norm initial, final = 0.55804 2.2828e-11 Force max component initial, final = 0.423093 2.04445e-11 Final line search alpha, max atom move = 1 2.04445e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67487 | 0.67487 | 0.67487 | 0.0 | 83.78 Neigh | 0.036239 | 0.036239 | 0.036239 | 0.0 | 4.50 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.91 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.09 Other | | 0.07014 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 488308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488308 -408.59323 -408.59323 191.63534 -289.17965 267.20989 596.87577 -408.59323 0 488309 -408.59323 -408.59323 191.63534 -289.17965 267.20989 596.87577 -408.59323 0 Loop time of 0.031301 on 1 procs for 1 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.593228651 -408.593228651 -408.593228651 Force two-norm initial, final = 0.631527 0.631527 Force max component initial, final = 0.510557 0.510557 Final line search alpha, max atom move = 1.86791e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026296 | 0.026296 | 0.026296 | 0.0 | 84.01 Neigh | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 4.46 Comm | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002644 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 488309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488309 -408.53716 -408.53716 397.77868 -575.61063 529.57566 1239.371 -408.53716 0 488400 -408.54341 -408.54341 -30.884091 -68.790236 39.529162 -63.3912 -408.54341 0 488500 -408.54348 -408.54348 -0.14648665 -0.82161224 0.29564645 0.086505859 -408.54348 0 488600 -408.54348 -408.54348 1.3070686 1.7057152 1.1459865 1.0695042 -408.54348 0 488700 -408.54348 -408.54348 -0.27741992 -0.34736196 0.0019833948 -0.4868812 -408.54348 0 488800 -408.54348 -408.54348 -0.10126305 -0.12523945 -0.054510349 -0.12403934 -408.54348 0 488900 -408.54348 -408.54348 -0.010514858 -0.01411774 -0.01335246 -0.0040743745 -408.54348 0 489000 -408.54348 -408.54348 -0.011726299 -0.0086722052 -0.021903901 -0.0046027922 -408.54348 0 489100 -408.54348 -408.54348 -9.4889993e-05 -0.00013770078 -8.6679261e-05 -6.0289935e-05 -408.54348 0 489130 -408.54348 -408.54348 -5.3567775e-08 -2.5062667e-06 6.7041219e-07 1.6751512e-06 -408.54348 0 Loop time of 1.21757 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 = -408.537158527 -408.543484617 -408.543484617 Force two-norm initial, final = 1.29619 2.70239e-09 Force max component initial, final = 1.06014 2.14565e-09 Final line search alpha, max atom move = 1 2.14565e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 82.55 Neigh | 0.069645 | 0.069645 | 0.069645 | 0.0 | 5.72 Comm | 0.03629 | 0.03629 | 0.03629 | 0.0 | 2.98 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.08 Other | | 0.1054 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 489130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489130 -408.49465 -408.49465 183.85587 -233.48639 215.1778 569.87621 -408.49465 0 489151 -408.49597 -408.49597 74.445213 155.57856 -39.516325 107.2734 -408.49597 0 Loop time of 0.062525 on 1 procs for 21 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.494645147 -408.495965704 -408.495965704 Force two-norm initial, final = 0.578416 0.167344 Force max component initial, final = 0.487615 0.133175 Final line search alpha, max atom move = 3.41834e-07 4.55238e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046106 | 0.046106 | 0.046106 | 0.0 | 73.74 Neigh | 0.0097051 | 0.0097051 | 0.0097051 | 0.0 | 15.52 Comm | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.004572 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 489151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489151 -408.45345 -408.45345 237.91656 -31.850082 137.22331 608.37644 -408.45345 0 489200 -408.45483 -408.45483 -8.4264145 -9.3756601 -12.956875 -2.9467083 -408.45483 0 489300 -408.45497 -408.45497 -1.6001537 -1.5867045 -2.3036608 -0.91009557 -408.45497 0 489400 -408.45497 -408.45497 -4.8638236 -4.8919985 -6.8175791 -2.8818933 -408.45497 0 489500 -408.45498 -408.45498 0.080259447 0.26572314 0.54013325 -0.56507805 -408.45498 0 489600 -408.45498 -408.45498 -0.079775636 -0.035221207 -0.10498572 -0.099119981 -408.45498 0 489700 -408.45498 -408.45498 -0.00031983123 -0.00059614002 0.00024027675 -0.00060363043 -408.45498 0 489800 -408.45498 -408.45498 -2.8451751e-07 2.0352483e-06 -1.5621265e-06 -1.3266744e-06 -408.45498 0 489852 -408.45498 -408.45498 -2.7861467e-08 -2.6198897e-09 -1.4785939e-08 -6.6178573e-08 -408.45498 0 Loop time of 1.0354 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.453448281 -408.454975238 -408.454975238 Force two-norm initial, final = 0.54755 1.02576e-10 Force max component initial, final = 0.520609 5.66275e-11 Final line search alpha, max atom move = 1 5.66275e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85746 | 0.85746 | 0.85746 | 0.0 | 82.81 Neigh | 0.056296 | 0.056296 | 0.056296 | 0.0 | 5.44 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 2.98 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.08973 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 489852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489852 -408.42294 -408.42294 123.98173 -142.4202 129.64801 384.71736 -408.42294 0 489900 -408.42357 -408.42357 -5.2245596 2.157058 13.236856 -31.067592 -408.42357 0 490000 -408.4236 -408.4236 -0.33844825 -0.26117709 -0.2347637 -0.51940396 -408.4236 0 490100 -408.4236 -408.4236 -0.022104949 -0.018100067 0.0056193075 -0.053834086 -408.4236 0 490200 -408.4236 -408.4236 -0.006793517 -0.010811932 0.0027684508 -0.012337069 -408.4236 0 490300 -408.4236 -408.4236 -2.5592913e-09 -6.5857124e-09 -3.0877614e-09 1.9955999e-09 -408.4236 0 490371 -408.4236 -408.4236 1.3281233e-08 4.4010059e-09 1.3102975e-08 2.2339718e-08 -408.4236 0 Loop time of 0.764075 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.422937931 -408.423598494 -408.423598494 Force two-norm initial, final = 0.381486 2.31461e-11 Force max component initial, final = 0.32928 1.91193e-11 Final line search alpha, max atom move = 1 1.91193e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64436 | 0.64436 | 0.64436 | 0.0 | 84.33 Neigh | 0.028511 | 0.028511 | 0.028511 | 0.0 | 3.73 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 2.93 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.08 Other | | 0.06805 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 490371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490371 -408.40269 -408.40269 82.066162 -89.005418 83.816321 251.38758 -408.40269 0 490400 -408.40295 -408.40295 -1.6344453 -6.1538445 -2.5648963 3.815405 -408.40295 0 490500 -408.40297 -408.40297 0.43310948 -0.13422351 2.0743495 -0.64079752 -408.40297 0 490600 -408.40297 -408.40297 0.54855507 0.37163564 0.65197805 0.62205152 -408.40297 0 490700 -408.40297 -408.40297 0.12230035 0.27810513 0.091524343 -0.0027284267 -408.40297 0 490800 -408.40297 -408.40297 0.009105465 -0.099660686 0.023939903 0.10303718 -408.40297 0 490900 -408.40297 -408.40297 -1.4317321e-06 0.00024918886 -4.6240578e-05 -0.00020724348 -408.40297 0 490985 -408.40297 -408.40297 3.9829068e-08 9.023504e-07 1.1798278e-06 -1.962691e-06 -408.40297 0 Loop time of 0.8957 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.402689232 -408.40297168 -408.40297168 Force two-norm initial, final = 0.247924 2.13478e-09 Force max component initial, final = 0.215186 1.67998e-09 Final line search alpha, max atom move = 1 1.67998e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77001 | 0.77001 | 0.77001 | 0.0 | 85.97 Neigh | 0.018938 | 0.018938 | 0.018938 | 0.0 | 2.11 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 2.84 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.08041 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 490985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490985 -408.39411 -408.39411 35.290285 -36.418978 35.576186 106.71365 -408.39411 0 491000 -408.39415 -408.39415 -3.8674163 -20.10881 -17.720485 26.227046 -408.39415 0 491100 -408.39416 -408.39416 -1.0074617 -0.86578684 -0.94269536 -1.2139028 -408.39416 0 491200 -408.39416 -408.39416 -0.93654621 -0.98540379 -0.96024079 -0.86399404 -408.39416 0 491300 -408.39416 -408.39416 -0.35824072 -0.22485834 -0.31001243 -0.53985139 -408.39416 0 491400 -408.39416 -408.39416 -0.00096732627 0.0017737694 0.00085998583 -0.005535734 -408.39416 0 491500 -408.39416 -408.39416 -0.00067087609 -0.00061944973 -0.00086806573 -0.0005251128 -408.39416 0 491600 -408.39416 -408.39416 -2.7912321e-06 -1.9682877e-06 -3.4665267e-06 -2.938882e-06 -408.39416 0 491700 -408.39416 -408.39416 3.0325372e-09 1.8859756e-09 7.0674285e-09 1.4420739e-10 -408.39416 0 491731 -408.39416 -408.39416 -1.4546188e-09 -5.3873312e-09 -7.4652755e-09 8.4887502e-09 -408.39416 0 Loop time of 1.00315 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.394112195 -408.394163444 -408.394163444 Force two-norm initial, final = 0.104889 1.75078e-11 Force max component initial, final = 0.0913527 7.26671e-12 Final line search alpha, max atom move = 1 7.26671e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87162 | 0.87162 | 0.87162 | 0.0 | 86.89 Neigh | 0.011878 | 0.011878 | 0.011878 | 0.0 | 1.18 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 2.79 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.09061 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491731 -408.3979 -408.3979 -15.013794 11.619902 -12.593247 -44.068035 -408.3979 0 491800 -408.39791 -408.39791 -0.63363931 -2.5455416 0.33723587 0.30738778 -408.39791 0 491900 -408.39791 -408.39791 -0.21973152 -0.42003559 0.44675657 -0.68591555 -408.39791 0 492000 -408.39791 -408.39791 -0.087439539 0.064655174 -0.066309471 -0.26066432 -408.39791 0 492100 -408.39791 -408.39791 -0.006966856 -0.030933234 -0.037360444 0.047393111 -408.39791 0 492200 -408.39791 -408.39791 -0.0086102925 -0.0029479524 -0.010990738 -0.011892187 -408.39791 0 492300 -408.39791 -408.39791 -9.330023e-05 -0.0012710793 0.00027017089 0.00072100775 -408.39791 0 492400 -408.39791 -408.39791 0.00017892978 0.00022628677 0.0001370729 0.00017342967 -408.39791 0 492500 -408.39791 -408.39791 1.1247201e-07 1.0229493e-07 1.1260125e-07 1.2251986e-07 -408.39791 0 492573 -408.39791 -408.39791 -4.2788106e-09 -7.9518693e-09 -6.0958452e-09 1.2112827e-09 -408.39791 0 Loop time of 1.15413 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.397901162 -408.397909277 -408.397909277 Force two-norm initial, final = 0.0418596 9.3103e-12 Force max component initial, final = 0.0377258 6.80729e-12 Final line search alpha, max atom move = 1 6.80729e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 87.48 Neigh | 0.0061395 | 0.0061395 | 0.0061395 | 0.0 | 0.53 Comm | 0.032001 | 0.032001 | 0.032001 | 0.0 | 2.77 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.1052 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492573 -408.41363 -408.41363 -62.231264 65.044965 -62.976076 -188.76268 -408.41363 0 492600 -408.41377 -408.41377 -12.379045 -8.5667014 -7.6539784 -20.916456 -408.41377 0 492700 -408.41379 -408.41379 -0.073483167 -0.21167177 -0.092066085 0.083288352 -408.41379 0 492800 -408.41379 -408.41379 -0.0089591686 -0.020493079 -0.055078484 0.048694057 -408.41379 0 492900 -408.41379 -408.41379 -0.011359081 0.0089088251 0.066283556 -0.10926962 -408.41379 0 492984 -408.41379 -408.41379 -0.00016978248 0.0052437736 -0.006137928 0.00038480693 -408.41379 0 Loop time of 0.616882 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.413630254 -408.413789639 -408.413789639 Force two-norm initial, final = 0.185456 7.26916e-06 Force max component initial, final = 0.161594 5.25432e-06 Final line search alpha, max atom move = 1 5.25432e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.514 | 0.514 | 0.514 | 0.0 | 83.32 Neigh | 0.029705 | 0.029705 | 0.029705 | 0.0 | 4.82 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 2.93 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.08 Other | | 0.05451 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 492984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492984 -408.44023 -408.44023 -103.04675 115.57002 -105.59162 -319.11865 -408.44023 0 493000 -408.44063 -408.44063 15.744762 -69.920164 58.985132 58.169318 -408.44063 0 493100 -408.4407 -408.4407 2.1491532 2.2296607 2.1824886 2.0353102 -408.4407 0 493200 -408.4407 -408.4407 -0.042607314 -0.10566277 0.025554743 -0.047713921 -408.4407 0 493300 -408.4407 -408.4407 -3.6256829e-05 -0.00075899225 0.00052088549 0.00012933627 -408.4407 0 493400 -408.4407 -408.4407 -9.0048527e-09 1.0109079e-07 -4.2968414e-08 -8.5136934e-08 -408.4407 0 493500 -408.4407 -408.4407 1.27537e-08 2.1193358e-08 -1.7943678e-08 3.501142e-08 -408.4407 0 493589 -408.4407 -408.4407 -1.048456e-08 -5.8546681e-09 -2.3141366e-08 -2.4576468e-09 -408.4407 0 Loop time of 0.87888 on 1 procs for 605 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 = -408.440228522 -408.440698155 -408.440698155 Force two-norm initial, final = 0.315099 2.09513e-11 Force max component initial, final = 0.273173 1.98085e-11 Final line search alpha, max atom move = 1 1.98085e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73511 | 0.73511 | 0.73511 | 0.0 | 83.64 Neigh | 0.040733 | 0.040733 | 0.040733 | 0.0 | 4.63 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 2.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.08 Other | | 0.07624 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 493589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493589 -408.47692 -408.47692 -140.43014 160.15532 -147.04984 -434.39591 -408.47692 0 493600 -408.47758 -408.47758 -144.10892 -233.77057 -162.17297 -36.383215 -408.47758 0 493700 -408.47837 -408.47837 16.42484 8.5687447 20.802857 19.90292 -408.47837 0 493800 -408.47838 -408.47838 2.203721 1.1093978 0.87542395 4.6263412 -408.47838 0 493900 -408.47838 -408.47838 1.5545349 2.3583091 2.4064087 -0.10111325 -408.47838 0 494000 -408.47838 -408.47838 0.011931045 0.020660886 0.0014498089 0.013682439 -408.47838 0 494100 -408.47838 -408.47838 -5.6633319e-07 5.7457359e-06 1.0539327e-05 -1.7984062e-05 -408.47838 0 494168 -408.47838 -408.47838 -9.2818961e-09 -8.7708608e-08 9.155234e-08 -3.168942e-08 -408.47838 0 Loop time of 0.892924 on 1 procs for 579 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 = -408.476915475 -408.478379684 -408.478379684 Force two-norm initial, final = 0.430612 1.14687e-10 Force max component initial, final = 0.371818 7.83584e-11 Final line search alpha, max atom move = 1 7.83584e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71801 | 0.71801 | 0.71801 | 0.0 | 80.41 Neigh | 0.070495 | 0.070495 | 0.070495 | 0.0 | 7.89 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 3.08 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.07608 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 494168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494168 -408.52238 -408.52238 -169.225 202.93982 -187.1329 -523.48193 -408.52238 0 494200 -408.52357 -408.52357 14.737444 38.381628 -9.7285358 15.559239 -408.52357 0 494300 -408.52369 -408.52369 0.16538387 -5.4834653 1.7448876 4.2347293 -408.52369 0 494400 -408.52369 -408.52369 -0.60898391 -0.67444828 -0.80730878 -0.34519468 -408.52369 0 494500 -408.52369 -408.52369 -0.13630333 -0.093595134 -0.16859818 -0.14671669 -408.52369 0 494600 -408.52369 -408.52369 0.044405162 -0.0020308324 0.072967072 0.062279247 -408.52369 0 494612 -408.52369 -408.52369 0.0081985273 0.00016157153 -0.028585552 0.053019563 -408.52369 0 Loop time of 0.668631 on 1 procs for 444 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 = -408.522381882 -408.523688134 -408.523688134 Force two-norm initial, final = 0.524345 5.33062e-05 Force max component initial, final = 0.448013 4.53804e-05 Final line search alpha, max atom move = 1 4.53804e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54425 | 0.54425 | 0.54425 | 0.0 | 81.40 Neigh | 0.045975 | 0.045975 | 0.045975 | 0.0 | 6.88 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 3.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.08 Other | | 0.0574 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 494612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494612 -408.57286 -408.57286 -187.91993 234.58791 -220.40001 -577.9477 -408.57286 0 494700 -408.57445 -408.57445 -13.71828 -8.8462125 -42.617296 10.308668 -408.57445 0 494800 -408.57447 -408.57447 0.64393158 0.32134651 1.4263734 0.18407487 -408.57447 0 494900 -408.57447 -408.57447 0.097776413 0.37875169 -0.35617392 0.27075147 -408.57447 0 495000 -408.57447 -408.57447 -0.0032700674 -0.0016533198 -0.0036681458 -0.0044887366 -408.57447 0 495100 -408.57447 -408.57447 -5.4878151e-06 4.1066061e-06 -2.9395748e-05 8.8256966e-06 -408.57447 0 495179 -408.57447 -408.57447 3.6617376e-09 -3.6699434e-08 4.5117314e-08 2.5673332e-09 -408.57447 0 Loop time of 0.831168 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.572856085 -408.574470628 -408.574470628 Force two-norm initial, final = 0.585685 5.58306e-11 Force max component initial, final = 0.494553 3.86054e-11 Final line search alpha, max atom move = 1 3.86054e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67806 | 0.67806 | 0.67806 | 0.0 | 81.58 Neigh | 0.056401 | 0.056401 | 0.056401 | 0.0 | 6.79 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.07064 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495179 -408.62367 -408.62367 -183.84924 266.36604 -242.29792 -575.61585 -408.62367 0 495200 -408.62512 -408.62512 38.026553 46.759346 10.508178 56.812137 -408.62512 0 495300 -408.62532 -408.62532 0.44183217 -0.77147266 4.2469345 -2.1499653 -408.62532 0 495400 -408.62532 -408.62532 -0.76006335 1.1489193 -1.2239895 -2.2051198 -408.62532 0 495500 -408.62532 -408.62532 0.0077903604 0.0015087396 0.015702632 0.0061597096 -408.62532 0 495600 -408.62532 -408.62532 4.6004652e-07 0.00017761679 -0.0002391725 6.2935844e-05 -408.62532 0 495700 -408.62532 -408.62532 4.7918512e-08 6.7748312e-08 3.0935739e-08 4.5071484e-08 -408.62532 0 495782 -408.62532 -408.62532 -1.9438841e-09 1.7601637e-09 3.4710575e-10 -7.9389219e-09 -408.62532 0 Loop time of 1.15197 on 1 procs for 603 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 = -408.623674447 -408.625324758 -408.625324758 Force two-norm initial, final = 0.600402 1.56651e-11 Force max component initial, final = 0.492478 6.79316e-12 Final line search alpha, max atom move = 1 6.79316e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98103 | 0.98103 | 0.98103 | 0.0 | 85.16 Neigh | 0.080491 | 0.080491 | 0.080491 | 0.0 | 6.99 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 2.07 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.06 Other | | 0.0658 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 495782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495782 -408.67058 -408.67058 -167.99829 273.30786 -256.12309 -521.17962 -408.67058 0 495800 -408.67177 -408.67177 -33.943164 -136.02201 1.1979593 32.994557 -408.67177 0 495900 -408.67195 -408.67195 2.7395813 -14.696519 8.0069743 14.908288 -408.67195 0 496000 -408.67195 -408.67195 0.69810483 1.1512845 0.061722075 0.88130793 -408.67195 0 496100 -408.67195 -408.67195 0.38773185 0.018252289 0.23401132 0.91093193 -408.67195 0 496200 -408.67195 -408.67195 0.14084339 0.29255447 -0.096579696 0.22655539 -408.67195 0 496300 -408.67195 -408.67195 -0.0013798499 0.020391547 -0.017278053 -0.0072530427 -408.67195 0 496400 -408.67195 -408.67195 -2.8008488e-05 6.3272238e-06 -1.6792728e-05 -7.355996e-05 -408.67195 0 496480 -408.67195 -408.67195 -1.6238665e-06 -1.5132194e-06 1.2315385e-06 -4.5899185e-06 -408.67195 0 Loop time of 0.92221 on 1 procs for 698 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 = -408.670576181 -408.671954171 -408.671954171 Force two-norm initial, final = 0.566108 1.23727e-08 Force max component initial, final = 0.445835 3.92686e-09 Final line search alpha, max atom move = 1 3.92686e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78254 | 0.78254 | 0.78254 | 0.0 | 84.86 Neigh | 0.052499 | 0.052499 | 0.052499 | 0.0 | 5.69 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.06294 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 85 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 : 496480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496480 -408.70627 -408.70627 -124.98387 271.73521 -252.97775 -393.70908 -408.70627 0 496500 -408.70699 -408.70699 -36.129573 -31.435306 -65.439273 -11.514141 -408.70699 0 496600 -408.70709 -408.70709 -1.0629232 -0.19145673 -4.5183559 1.5210431 -408.70709 0 496700 -408.70709 -408.70709 -0.10494394 -0.1618405 -0.1501048 -0.0028865153 -408.70709 0 496800 -408.70709 -408.70709 -0.43288804 -0.4784882 -0.35346334 -0.46671258 -408.70709 0 496900 -408.70709 -408.70709 0.00058202229 -0.0060297585 0.0036976283 0.0040781971 -408.70709 0 497000 -408.70709 -408.70709 0.00018554147 -0.00047610284 0.00065316621 0.00037956103 -408.70709 0 497100 -408.70709 -408.70709 6.4139435e-06 1.7426532e-06 1.2044017e-05 5.4551605e-06 -408.70709 0 497200 -408.70709 -408.70709 5.2726917e-09 3.3237535e-08 -2.1606821e-08 4.1873607e-09 -408.70709 0 497300 -408.70709 -408.70709 -7.3567275e-09 2.1105342e-09 -1.8415737e-08 -5.76498e-09 -408.70709 0 497324 -408.70709 -408.70709 -7.1390848e-09 -1.1374786e-08 -9.7850743e-09 -2.5739432e-10 -408.70709 0 Loop time of 1.09035 on 1 procs for 844 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 = -408.706271346 -408.707088683 -408.707088683 Force two-norm initial, final = 0.474628 1.30709e-11 Force max component initial, final = 0.336746 9.72522e-12 Final line search alpha, max atom move = 1 9.72522e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93795 | 0.93795 | 0.93795 | 0.0 | 86.02 Neigh | 0.04018 | 0.04018 | 0.04018 | 0.0 | 3.69 Comm | 0.027571 | 0.027571 | 0.027571 | 0.0 | 2.53 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.07 Other | | 0.0837 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 497324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497324 -408.72411 -408.72411 -60.296379 247.91883 -233.07978 -195.72818 -408.72411 0 497400 -408.72435 -408.72435 1.480944 -1.2238616 3.7718481 1.8948455 -408.72435 0 497500 -408.72435 -408.72435 1.0486346 1.0813242 0.54964917 1.5149303 -408.72435 0 497600 -408.72435 -408.72435 0.6345743 1.2297876 -0.14519632 0.8191316 -408.72435 0 497700 -408.72435 -408.72435 -1.1837532 -1.5358053 -0.23041869 -1.7850355 -408.72435 0 497800 -408.72435 -408.72435 -0.0010506451 0.0015195033 -0.025921126 0.021249687 -408.72435 0 497900 -408.72435 -408.72435 0.0013650221 0.0011955149 0.0019501329 0.00094941861 -408.72435 0 498000 -408.72435 -408.72435 -6.174028e-06 8.1381656e-06 -5.9846466e-06 -2.0675603e-05 -408.72435 0 498100 -408.72435 -408.72435 9.4112785e-11 -6.2863513e-09 5.218445e-09 1.3502447e-09 -408.72435 0 498177 -408.72435 -408.72435 -1.7220962e-08 -2.1184812e-08 -1.2507035e-08 -1.797104e-08 -408.72435 0 Loop time of 1.15622 on 1 procs for 853 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 = -408.724112173 -408.724348271 -408.724348271 Force two-norm initial, final = 0.339832 2.61628e-11 Force max component initial, final = 0.212028 1.81125e-11 Final line search alpha, max atom move = 1 1.81125e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 89.26 Neigh | 0.0099461 | 0.0099461 | 0.0099461 | 0.0 | 0.86 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 2.39 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.08 Other | | 0.08564 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498177 -408.71868 -408.71868 22.556628 203.3589 -194.75144 59.06242 -408.71868 0 498200 -408.71872 -408.71872 5.2357313 6.6528951 2.2551893 6.7991096 -408.71872 0 498300 -408.71872 -408.71872 0.16716258 0.33078903 -0.06839278 0.2390915 -408.71872 0 498400 -408.71872 -408.71872 0.0079598347 -0.014096435 0.017926632 0.020049308 -408.71872 0 498500 -408.71872 -408.71872 0.0059013731 0.015082288 -0.013482185 0.016104017 -408.71872 0 498600 -408.71872 -408.71872 1.171765e-05 9.8424682e-06 9.7314903e-06 1.5578992e-05 -408.71872 0 498700 -408.71872 -408.71872 -6.9062189e-09 -7.3663731e-09 -7.821784e-09 -5.5304997e-09 -408.71872 0 498705 -408.71872 -408.71872 5.8729774e-09 5.3748583e-09 4.8447102e-09 7.3993637e-09 -408.71872 0 Loop time of 0.632046 on 1 procs for 528 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 = -408.718675726 -408.718721058 -408.718721058 Force two-norm initial, final = 0.246569 1.1429e-11 Force max component initial, final = 0.173911 6.3278e-12 Final line search alpha, max atom move = 1 6.3278e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55322 | 0.55322 | 0.55322 | 0.0 | 87.53 Neigh | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.29 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 2.57 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Other | | 0.06011 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498705 -408.68726 -408.68726 116.55906 142.93864 -146.90696 353.6455 -408.68726 0 498800 -408.68785 -408.68785 -4.3415465 -4.7865499 8.8321532 -17.070243 -408.68785 0 498900 -408.68785 -408.68785 0.13368848 0.41175569 -0.36426654 0.35357628 -408.68785 0 499000 -408.68785 -408.68785 0.37622685 0.089134563 0.35932637 0.68021961 -408.68785 0 499100 -408.68785 -408.68785 -0.013799193 -0.015049644 -0.016981486 -0.0093664485 -408.68785 0 499200 -408.68785 -408.68785 -6.9835556e-06 0.0009725543 -0.0012728441 0.00027933908 -408.68785 0 499300 -408.68785 -408.68785 4.4770497e-08 -8.998366e-06 4.4379517e-07 8.6888823e-06 -408.68785 0 499319 -408.68785 -408.68785 -4.3406088e-06 -2.0888841e-05 -4.7255049e-05 5.5122063e-05 -408.68785 0 Loop time of 0.734625 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.687259832 -408.68785225 -408.68785225 Force two-norm initial, final = 0.362011 6.6527e-08 Force max component initial, final = 0.302439 4.71367e-08 Final line search alpha, max atom move = 1 4.71367e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62729 | 0.62729 | 0.62729 | 0.0 | 85.39 Neigh | 0.022876 | 0.022876 | 0.022876 | 0.0 | 3.11 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 3.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.06165 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 499319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499319 -408.63187 -408.63187 205.63551 71.177391 -90.485252 636.2144 -408.63187 0 499400 -408.63369 -408.63369 16.586703 28.830551 18.614659 2.3148983 -408.63369 0 499500 -408.63372 -408.63372 -1.0197892 -2.7918197 -0.74651646 0.47896855 -408.63372 0 499600 -408.63372 -408.63372 -3.1659894 -5.5694334 -2.6710032 -1.2575318 -408.63372 0 499700 -408.63372 -408.63372 -0.10622212 -1.7054698 -1.2035103 2.5903137 -408.63372 0 499800 -408.63372 -408.63372 -0.037976017 0.0062517673 -0.07269853 -0.047481288 -408.63372 0 499900 -408.63372 -408.63372 -0.027591888 -0.069487144 0.048886251 -0.06217477 -408.63372 0 500000 -408.63372 -408.63372 -0.0029811433 -0.00072577729 -0.0046791477 -0.0035385048 -408.63372 0 500100 -408.63372 -408.63372 0.00014719874 0.00014616191 0.00015277141 0.00014266289 -408.63372 0 500200 -408.63372 -408.63372 -3.2793895e-08 -1.0353576e-07 5.335316e-08 -4.8199083e-08 -408.63372 0 500241 -408.63372 -408.63372 1.2843581e-08 9.4552253e-09 1.8210969e-08 1.0864548e-08 -408.63372 0 Loop time of 1.07848 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 = -408.631867217 -408.633723332 -408.633723332 Force two-norm initial, final = 0.578475 2.00943e-11 Force max component initial, final = 0.544142 1.55793e-11 Final line search alpha, max atom move = 1 1.55793e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92185 | 0.92185 | 0.92185 | 0.0 | 85.48 Neigh | 0.036601 | 0.036601 | 0.036601 | 0.0 | 3.39 Comm | 0.030986 | 0.030986 | 0.030986 | 0.0 | 2.87 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.08 Other | | 0.08798 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500241 -408.5575 -408.5575 281.63356 1.6008302 -35.393116 878.69297 -408.5575 0 500300 -408.56085 -408.56085 8.2080337 7.2835897 3.3806802 13.959831 -408.56085 0 500400 -408.56094 -408.56094 -0.8294346 -1.0217233 1.345932 -2.8125125 -408.56094 0 500500 -408.56094 -408.56094 0.0010409805 0.012966693 -0.0042929518 -0.0055507998 -408.56094 0 500561 -408.56094 -408.56094 -0.0031304914 -0.0089557663 -0.0091984098 0.008762702 -408.56094 0 Loop time of 0.403985 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.557501873 -408.560943245 -408.560943245 Force two-norm initial, final = 0.787502 1.65869e-05 Force max component initial, final = 0.751648 7.87051e-06 Final line search alpha, max atom move = 1 7.87051e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31836 | 0.31836 | 0.31836 | 0.0 | 78.81 Neigh | 0.04177 | 0.04177 | 0.04177 | 0.0 | 10.34 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 3.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.08 Other | | 0.03075 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 500561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500561 -408.4708 -408.4708 338.36086 -57.294056 11.498017 1060.8786 -408.4708 0 500600 -408.47533 -408.47533 64.602105 108.37374 108.40243 -22.969858 -408.47533 0 500700 -408.47562 -408.47562 17.620234 -0.45894775 15.934305 37.385344 -408.47562 0 500800 -408.47563 -408.47563 -0.044440913 -0.41419474 -0.1571582 0.43803019 -408.47563 0 500900 -408.47563 -408.47563 -0.27487464 -0.46849759 -0.054701964 -0.30142438 -408.47563 0 501000 -408.47563 -408.47563 0.017234856 0.037640716 -0.016794412 0.030858265 -408.47563 0 501100 -408.47563 -408.47563 0.0075755509 0.00046740385 0.014246824 0.0080124251 -408.47563 0 501200 -408.47563 -408.47563 0.0013315502 0.001930916 0.001124395 0.00093933956 -408.47563 0 501300 -408.47563 -408.47563 -1.3546337e-08 1.7228167e-06 1.856613e-06 -3.6200686e-06 -408.47563 0 501400 -408.47563 -408.47563 1.5303519e-08 1.1221773e-08 1.8424855e-08 1.626393e-08 -408.47563 0 501444 -408.47563 -408.47563 -1.8779288e-09 1.6283174e-09 -5.916822e-09 -1.3452818e-09 -408.47563 0 Loop time of 1.05715 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.470801888 -408.475625984 -408.475625984 Force two-norm initial, final = 0.950129 5.59177e-12 Force max component initial, final = 0.907695 5.06386e-12 Final line search alpha, max atom move = 1 5.06386e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89291 | 0.89291 | 0.89291 | 0.0 | 84.46 Neigh | 0.045936 | 0.045936 | 0.045936 | 0.0 | 4.35 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 2.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.08 Other | | 0.0868 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501444 -408.38023 -408.38023 361.96006 -102.7356 46.403877 1142.2119 -408.38023 0 501445 -408.38023 -408.38023 361.96006 -102.7356 46.403877 1142.2119 -408.38023 0 Loop time of 0.0240738 on 1 procs for 1 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.38023367 -408.38023367 -408.38023367 Force two-norm initial, final = 1.0261 1.0261 Force max component initial, final = 0.977555 0.977555 Final line search alpha, max atom move = 9.75571e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020521 | 0.020521 | 0.020521 | 0.0 | 85.24 Neigh | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 3.82 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001898 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 501445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501445 -408.27294 -408.27294 767.69721 -247.4631 122.67225 2427.8825 -408.27294 0 501500 -408.29559 -408.29559 -11.181432 7.446478 61.307319 -102.29809 -408.29559 0 501600 -408.29604 -408.29604 -9.6308713 2.736987 -10.09624 -21.533361 -408.29604 0 501700 -408.29605 -408.29605 -0.16606879 -0.47160233 0.29823535 -0.32483938 -408.29605 0 501800 -408.29605 -408.29605 0.0034744777 0.027213503 0.031142473 -0.047932543 -408.29605 0 501900 -408.29605 -408.29605 -0.056098222 -0.068438495 -0.08789604 -0.011960132 -408.29605 0 502000 -408.29605 -408.29605 0.00073987758 0.0010184822 0.0004352306 0.00076591988 -408.29605 0 502100 -408.29605 -408.29605 -1.1163203e-06 -1.1731236e-06 1.3689208e-06 -3.5447582e-06 -408.29605 0 502200 -408.29605 -408.29605 -2.0440931e-07 -4.0021e-07 -2.7251565e-07 5.9497711e-08 -408.29605 0 502253 -408.29605 -408.29605 1.3506251e-09 -2.1828659e-09 1.3863687e-11 6.2208776e-09 -408.29605 0 Loop time of 0.949419 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.272935747 -408.296050242 -408.296050242 Force two-norm initial, final = 2.18407 8.34461e-12 Force max component initial, final = 2.07789 5.32217e-12 Final line search alpha, max atom move = 1 5.32217e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7935 | 0.7935 | 0.7935 | 0.0 | 83.58 Neigh | 0.050268 | 0.050268 | 0.050268 | 0.0 | 5.29 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.08 Other | | 0.07671 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 502253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502253 -408.26925 -408.26925 105.72841 33.32434 -50.382928 334.24383 -408.26925 0 502300 -408.26971 -408.26971 8.2648704 -5.1669337 2.6930163 27.268529 -408.26971 0 502400 -408.26973 -408.26973 1.6742178 0.62367595 1.9996119 2.3993656 -408.26973 0 502500 -408.26974 -408.26974 -0.024119441 0.024748724 -0.037341452 -0.059765596 -408.26974 0 502600 -408.26974 -408.26974 2.3426066e-06 -0.0117812 -0.0003868507 0.012175079 -408.26974 0 502609 -408.26974 -408.26974 0.00017178844 0.00013659789 0.00015665649 0.00022211093 -408.26974 0 Loop time of 0.44385 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.269254889 -408.269735168 -408.269735168 Force two-norm initial, final = 0.302962 1.24089e-06 Force max component initial, final = 0.286242 2.3577e-07 Final line search alpha, max atom move = 1 2.3577e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35706 | 0.35706 | 0.35706 | 0.0 | 80.45 Neigh | 0.038478 | 0.038478 | 0.038478 | 0.0 | 8.67 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 3.08 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.08 Other | | 0.03417 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 502609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502609 -408.17903 -408.17903 358.53645 -132.86741 68.234111 1140.2426 -408.17903 0 502700 -408.1843 -408.1843 -42.014989 -37.808367 -16.527432 -71.709167 -408.1843 0 502800 -408.18432 -408.18432 -4.3958253 -7.5623571 -0.92946003 -4.6956588 -408.18432 0 502900 -408.18432 -408.18432 0.091622419 0.094052702 -0.087102341 0.2679169 -408.18432 0 503000 -408.18432 -408.18432 0.78384638 0.91796489 0.43802222 0.99555202 -408.18432 0 503100 -408.18432 -408.18432 -0.0004902443 0.0025100134 0.0017605214 -0.0057412677 -408.18432 0 503147 -408.18432 -408.18432 -0.0026163062 0.00096887296 0.004969258 -0.01378705 -408.18432 0 Loop time of 0.645138 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.179029403 -408.184322713 -408.184322713 Force two-norm initial, final = 1.02613 1.81698e-05 Force max component initial, final = 0.976584 1.18065e-05 Final line search alpha, max atom move = 1 1.18065e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53614 | 0.53614 | 0.53614 | 0.0 | 83.10 Neigh | 0.037855 | 0.037855 | 0.037855 | 0.0 | 5.87 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 2.92 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.08 Other | | 0.05169 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 503147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503147 -408.10358 -408.10358 325.44651 -129.03294 71.423991 1033.9485 -408.10358 0 503200 -408.10754 -408.10754 -12.857841 -26.85331 3.2028838 -14.923096 -408.10754 0 503300 -408.10771 -408.10771 1.7845478 1.1766303 2.6913487 1.4856644 -408.10771 0 503400 -408.10771 -408.10771 -0.78352661 -1.1926896 -0.63479009 -0.52310011 -408.10771 0 503500 -408.10771 -408.10771 -8.4023389e-05 -0.024528448 0.0082124727 0.016063905 -408.10771 0 503600 -408.10771 -408.10771 2.8523445e-06 3.2058272e-06 5.3260602e-06 2.5146209e-08 -408.10771 0 503700 -408.10771 -408.10771 7.906234e-09 5.6555892e-08 4.2528808e-08 -7.5365998e-08 -408.10771 0 503728 -408.10771 -408.10771 8.2793602e-08 6.5616917e-08 6.0087872e-08 1.2267602e-07 -408.10771 0 Loop time of 0.697745 on 1 procs for 581 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 = -408.103580706 -408.107708444 -408.107708444 Force two-norm initial, final = 0.931239 1.35874e-10 Force max component initial, final = 0.88584 1.05091e-10 Final line search alpha, max atom move = 1 1.05091e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57481 | 0.57481 | 0.57481 | 0.0 | 82.38 Neigh | 0.046118 | 0.046118 | 0.046118 | 0.0 | 6.61 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 3.03 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.06 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.05472 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503728 -408.03843 -408.03843 285.28579 -118.16341 67.965321 906.05547 -408.03843 0 503800 -408.04159 -408.04159 -16.427953 -4.1149896 -17.800971 -27.367898 -408.04159 0 503900 -408.04169 -408.04169 -4.7134854 -7.1499726 -0.1374565 -6.8530272 -408.04169 0 504000 -408.04169 -408.04169 0.070161106 -0.30159542 0.3858799 0.12619884 -408.04169 0 504100 -408.04169 -408.04169 -0.10535675 0.3408835 -0.39775164 -0.25920211 -408.04169 0 504200 -408.04169 -408.04169 -0.00099918567 -0.0019492267 0.002595216 -0.0036435464 -408.04169 0 504300 -408.04169 -408.04169 -8.0807147e-05 -0.00056836951 -6.2265128e-05 0.0003882132 -408.04169 0 504400 -408.04169 -408.04169 -8.2626594e-06 -6.6844308e-07 3.7308006e-05 -6.1427541e-05 -408.04169 0 504498 -408.04169 -408.04169 -1.8520073e-07 2.6598625e-07 -6.5103826e-07 -1.7055019e-07 -408.04169 0 Loop time of 0.965849 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 = -408.038434897 -408.041692828 -408.041692828 Force two-norm initial, final = 0.815868 6.28394e-10 Force max component initial, final = 0.77651 5.58086e-10 Final line search alpha, max atom move = 1 5.58086e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79051 | 0.79051 | 0.79051 | 0.0 | 81.85 Neigh | 0.066549 | 0.066549 | 0.066549 | 0.0 | 6.89 Comm | 0.029494 | 0.029494 | 0.029494 | 0.0 | 3.05 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.07838 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 119 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 : 504498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504498 -407.98602 -407.98602 231.82723 -102.57591 60.510062 737.54753 -407.98602 0 504500 -407.98619 -407.98619 -4.3309476 41.213174 46.48799 -100.69401 -407.98619 0 504600 -407.9882 -407.9882 3.4733383 0.28173409 5.6109725 4.5273082 -407.9882 0 504700 -407.98821 -407.98821 -0.49970134 0.71292455 -2.9909394 0.7789108 -407.98821 0 504800 -407.98821 -407.98821 0.21306057 0.7904566 -0.73038619 0.5791113 -407.98821 0 504900 -407.98821 -407.98821 0.015138413 -0.01284162 -0.0089539909 0.067210849 -407.98821 0 505000 -407.98821 -407.98821 0.0015016776 -0.0016256554 -0.014172845 0.020303534 -407.98821 0 505100 -407.98821 -407.98821 0.0015503906 0.0017603727 0.0020530781 0.00083772084 -407.98821 0 505200 -407.98821 -407.98821 0.00045258957 0.0016687517 -0.00036722164 5.6238595e-05 -407.98821 0 505300 -407.98821 -407.98821 2.8537888e-08 2.0945205e-08 1.5307633e-08 4.9360824e-08 -407.98821 0 505324 -407.98821 -407.98821 1.098664e-08 -9.6625407e-09 7.4720537e-09 3.5150408e-08 -407.98821 0 Loop time of 0.963779 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.986023229 -407.988214858 -407.988214858 Force two-norm initial, final = 0.665362 3.23643e-11 Force max component initial, final = 0.632273 3.01312e-11 Final line search alpha, max atom move = 1 3.01312e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82764 | 0.82764 | 0.82764 | 0.0 | 85.87 Neigh | 0.025932 | 0.025932 | 0.025932 | 0.0 | 2.69 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 2.88 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.08141 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 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 : 505324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505324 -407.94607 -407.94607 177.51323 -81.732188 46.803035 567.46884 -407.94607 0 505400 -407.94735 -407.94735 13.596585 11.07485 22.103555 7.6113494 -407.94735 0 505500 -407.94737 -407.94737 0.027615106 0.37332071 0.084054493 -0.37452989 -407.94737 0 505600 -407.94737 -407.94737 0.22387816 0.23128025 0.41048326 0.029870967 -407.94737 0 505700 -407.94737 -407.94737 0.030333192 0.028010608 0.025216701 0.037772267 -407.94737 0 505800 -407.94737 -407.94737 0.00037103784 -0.0079767849 0.002117925 0.0069719734 -407.94737 0 505900 -407.94737 -407.94737 -7.8591808e-05 -0.0001279411 -7.4117161e-05 -3.3717162e-05 -407.94737 0 506000 -407.94737 -407.94737 -2.0229189e-07 1.2222258e-05 5.870867e-06 -1.87e-05 -407.94737 0 506008 -407.94737 -407.94737 2.0082843e-06 2.0174022e-06 1.771254e-06 2.2361967e-06 -407.94737 0 Loop time of 0.830715 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946067627 -407.947369731 -407.947369731 Force two-norm initial, final = 0.512089 3.63249e-09 Force max component initial, final = 0.486585 1.91737e-09 Final line search alpha, max atom move = 1 1.91737e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70699 | 0.70699 | 0.70699 | 0.0 | 85.11 Neigh | 0.026715 | 0.026715 | 0.026715 | 0.0 | 3.22 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.95 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.08 Other | | 0.07168 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506008 -407.91854 -407.91854 122.72008 -56.926417 33.105549 391.98112 -407.91854 0 506100 -407.91917 -407.91917 0.2673417 9.1741043 -3.3017864 -5.0702928 -407.91917 0 506200 -407.91917 -407.91917 0.084705726 0.43440039 0.18680449 -0.3670877 -407.91917 0 506300 -407.91917 -407.91917 0.013611221 -0.0096881753 0.0017715327 0.048750307 -407.91917 0 506400 -407.91917 -407.91917 0.00088479391 -9.1701769e-06 3.7648876e-05 0.002625903 -407.91917 0 506500 -407.91917 -407.91917 4.3170754e-08 -1.044747e-07 -3.1957378e-08 2.6594434e-07 -407.91917 0 506507 -407.91917 -407.91917 -6.6350779e-08 -8.3737634e-08 -4.1376861e-08 -7.3937843e-08 -407.91917 0 Loop time of 0.574999 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.91854362 -407.919168634 -407.919168634 Force two-norm initial, final = 0.353738 1.02357e-10 Force max component initial, final = 0.336172 7.18284e-11 Final line search alpha, max atom move = 1 7.18284e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48626 | 0.48626 | 0.48626 | 0.0 | 84.57 Neigh | 0.024054 | 0.024054 | 0.024054 | 0.0 | 4.18 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 2.93 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.08 Other | | 0.04728 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506507 -407.90314 -407.90314 69.514947 -28.978165 20.072292 217.45071 -407.90314 0 506600 -407.90333 -407.90333 -0.35232296 15.285937 -6.5720295 -9.770876 -407.90333 0 506700 -407.90333 -407.90333 0.081267603 0.14165328 0.10559722 -0.0034476847 -407.90333 0 506800 -407.90333 -407.90333 0.028010026 0.067300744 0.051069442 -0.034340106 -407.90333 0 506899 -407.90333 -407.90333 0.0082072466 -0.007622613 0.046013572 -0.013769219 -407.90333 0 Loop time of 0.441427 on 1 procs for 392 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 = -407.903142355 -407.903333757 -407.903333757 Force two-norm initial, final = 0.195886 5.18853e-05 Force max component initial, final = 0.186515 3.947e-05 Final line search alpha, max atom move = 1 3.947e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37215 | 0.37215 | 0.37215 | 0.0 | 84.31 Neigh | 0.020409 | 0.020409 | 0.020409 | 0.0 | 4.62 Comm | 0.01295 | 0.01295 | 0.01295 | 0.0 | 2.93 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03548 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 506899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506899 -407.90024 -407.90024 14.136429 -4.4651462 6.3617904 40.512644 -407.90024 0 506900 -407.90024 -407.90024 -12.550462 -19.105706 -13.918585 -4.6270967 -407.90024 0 507000 -407.90025 -407.90025 0.61573369 0.68497599 0.61302254 0.54920255 -407.90025 0 507100 -407.90025 -407.90025 0.00031089131 0.00050535347 0.00030932808 0.00011799237 -407.90025 0 507200 -407.90025 -407.90025 1.5822893e-06 -7.0337688e-05 7.3371098e-05 1.7134579e-06 -407.90025 0 507300 -407.90025 -407.90025 -1.359514e-07 -3.5626271e-08 -2.6141204e-07 -1.108159e-07 -407.90025 0 507400 -407.90025 -407.90025 5.46891e-10 -2.2403877e-08 2.5425777e-08 -1.3812272e-09 -407.90025 0 507419 -407.90025 -407.90025 -8.2119471e-09 -1.2190051e-08 -5.2597638e-09 -7.1860267e-09 -407.90025 0 Loop time of 0.646682 on 1 procs for 520 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.900241285 -407.900247609 -407.900247609 Force two-norm initial, final = 0.0365488 1.33297e-11 Force max component initial, final = 0.0347517 1.04568e-11 Final line search alpha, max atom move = 1 1.04568e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57509 | 0.57509 | 0.57509 | 0.0 | 88.93 Neigh | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 0.34 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 2.60 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.05198 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 507419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507419 -407.91019 -407.91019 -42.766471 20.945584 -12.550894 -136.6941 -407.91019 0 507500 -407.91027 -407.91027 -2.7015164 -3.0489589 -0.40960586 -4.6459843 -407.91027 0 507600 -407.91027 -407.91027 0.38400151 -3.8879667 1.7839695 3.2560017 -407.91027 0 507700 -407.91027 -407.91027 -0.027500123 0.092871453 0.02559175 -0.20096357 -407.91027 0 507800 -407.91027 -407.91027 0.0003440397 0.011067427 -0.0069031144 -0.0031321931 -407.91027 0 507900 -407.91027 -407.91027 -9.0169773e-08 -7.0712809e-06 7.5908881e-06 -7.9011655e-07 -407.91027 0 508000 -407.91027 -407.91027 4.1641825e-08 5.7014856e-08 3.1829359e-08 3.6081261e-08 -407.91027 0 508008 -407.91027 -407.91027 7.0319121e-09 2.31544e-10 2.4922074e-08 -4.0578816e-09 -407.91027 0 Loop time of 0.758213 on 1 procs for 589 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.910189525 -407.910268139 -407.910268139 Force two-norm initial, final = 0.123545 2.35256e-11 Force max component initial, final = 0.117258 2.13776e-11 Final line search alpha, max atom move = 1 2.13776e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66927 | 0.66927 | 0.66927 | 0.0 | 88.27 Neigh | 0.012006 | 0.012006 | 0.012006 | 0.0 | 1.58 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.05725 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 508008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508008 -407.93319 -407.93319 -99.653558 45.08922 -27.100428 -316.94947 -407.93319 0 508100 -407.9336 -407.9336 -5.2601577 -7.3759773 15.173303 -23.577798 -407.9336 0 508200 -407.9336 -407.9336 -0.11499795 0.0034293336 0.012228322 -0.36065151 -407.9336 0 508300 -407.9336 -407.9336 0.13103094 0.17458164 0.11883178 0.099679388 -407.9336 0 508400 -407.9336 -407.9336 -0.0002982345 -0.00053093468 -0.00035993428 -3.8345235e-06 -407.9336 0 508500 -407.9336 -407.9336 -7.7764371e-06 -7.1255667e-06 -7.9341661e-06 -8.2695785e-06 -407.9336 0 508590 -407.9336 -407.9336 -1.4346222e-08 -2.7652319e-08 3.625781e-09 -1.9012128e-08 -407.9336 0 Loop time of 0.8275 on 1 procs for 582 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 = -407.93318921 -407.933599382 -407.933599382 Force two-norm initial, final = 0.285326 3.2978e-11 Force max component initial, final = 0.27187 2.37158e-11 Final line search alpha, max atom move = 1 2.37158e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70206 | 0.70206 | 0.70206 | 0.0 | 84.84 Neigh | 0.036096 | 0.036096 | 0.036096 | 0.0 | 4.36 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 2.50 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.06795 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 508590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508590 -407.96849 -407.96849 -150.08351 64.10864 -40.605661 -473.7535 -407.96849 0 508600 -407.96917 -407.96917 109.8982 103.83764 228.32818 -2.4712015 -407.96917 0 508700 -407.96945 -407.96945 -0.93424059 3.2551869 -0.15129977 -5.9066089 -407.96945 0 508800 -407.96945 -407.96945 -0.015094994 0.00063482738 -0.14489971 0.098979901 -407.96945 0 508900 -407.96945 -407.96945 -0.001889755 0.00024946836 0.00085313444 -0.0067718677 -407.96945 0 509000 -407.96945 -407.96945 -4.4917069e-07 1.9267777e-05 2.5644223e-06 -2.3179712e-05 -407.96945 0 509100 -407.96945 -407.96945 4.5350874e-08 4.6666546e-09 1.3178843e-07 -4.0246584e-10 -407.96945 0 509183 -407.96945 -407.96945 -1.1200242e-09 -1.4706976e-09 -1.1359139e-09 -7.5346113e-10 -407.96945 0 Loop time of 0.756787 on 1 procs for 593 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 = -407.968490924 -407.969452307 -407.969452307 Force two-norm initial, final = 0.426863 2.52551e-12 Force max component initial, final = 0.406328 1.2611e-12 Final line search alpha, max atom move = 1 1.2611e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65154 | 0.65154 | 0.65154 | 0.0 | 86.09 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 3.96 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.64 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.07 Other | | 0.05467 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509183 -408.0154 -408.0154 -194.40714 86.490759 -53.705125 -616.00704 -408.0154 0 509200 -408.01741 -408.01741 -111.25434 -173.15033 -45.966063 -114.64661 -408.01741 0 509300 -408.01769 -408.01769 0.78868124 2.2203507 -2.506157 2.6518501 -408.01769 0 509400 -408.01769 -408.01769 0.59139621 0.55917966 0.3468926 0.86811636 -408.01769 0 509500 -408.01769 -408.01769 -0.058025044 -0.04167814 -0.070196399 -0.062200593 -408.01769 0 509600 -408.01769 -408.01769 7.7132727e-06 1.0173076e-08 1.8353354e-05 4.7762908e-06 -408.01769 0 509672 -408.01769 -408.01769 -5.3740525e-08 -1.6617121e-07 1.8391789e-07 -1.7896825e-07 -408.01769 0 Loop time of 0.670935 on 1 procs for 489 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 = -408.015401063 -408.01768923 -408.01768923 Force two-norm initial, final = 0.556336 2.70759e-10 Force max component initial, final = 0.528249 1.57688e-10 Final line search alpha, max atom move = 1 1.57688e-10 Iterations, force evaluations = 489 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56226 | 0.56226 | 0.56226 | 0.0 | 83.80 Neigh | 0.042047 | 0.042047 | 0.042047 | 0.0 | 6.27 Comm | 0.01823 | 0.01823 | 0.01823 | 0.0 | 2.72 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.07 Other | | 0.0478 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 509672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509672 -408.07536 -408.07536 -242.46561 96.425531 -61.491043 -762.33131 -408.07536 0 509700 -408.07831 -408.07831 -109.09428 -55.182056 -175.46462 -96.636166 -408.07831 0 509800 -408.07856 -408.07856 10.418754 7.9818709 25.68147 -2.4070801 -408.07856 0 509900 -408.07857 -408.07857 2.438176 -0.25709267 2.0633711 5.5082495 -408.07857 0 510000 -408.07857 -408.07857 0.57577649 -0.89940815 2.2001509 0.42658675 -408.07857 0 510100 -408.07857 -408.07857 0.47291321 0.52992933 0.80080577 0.088004538 -408.07857 0 510200 -408.07857 -408.07857 0.0062295086 -0.0019640175 0.016404824 0.0042477193 -408.07857 0 510265 -408.07857 -408.07857 -0.0067044435 -0.014493167 -0.00084359915 -0.0047765648 -408.07857 0 Loop time of 0.677237 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.075357082 -408.078570521 -408.078570521 Force two-norm initial, final = 0.686905 1.90248e-05 Force max component initial, final = 0.653587 1.2421e-05 Final line search alpha, max atom move = 1 1.2421e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56896 | 0.56896 | 0.56896 | 0.0 | 84.01 Neigh | 0.03378 | 0.03378 | 0.03378 | 0.0 | 4.99 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.93 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.08 Other | | 0.05397 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 510265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510265 -408.14634 -408.14634 -280.43097 112.91553 -69.123177 -885.08526 -408.14634 0 510300 -408.15028 -408.15028 -1.7475051 30.942533 -36.737279 0.55223135 -408.15028 0 510400 -408.15052 -408.15052 -6.9908147 6.8307259 11.947305 -39.750476 -408.15052 0 510500 -408.15053 -408.15053 -0.1398428 -0.26819117 0.3194648 -0.47080201 -408.15053 0 510600 -408.15053 -408.15053 0.0026367073 0.0016062462 0.0029343238 0.0033695519 -408.15053 0 510700 -408.15053 -408.15053 5.8901964e-07 3.2546645e-06 -2.8416608e-06 1.3540553e-06 -408.15053 0 510756 -408.15053 -408.15053 1.6457442e-08 1.6271259e-08 1.7691121e-08 1.5409946e-08 -408.15053 0 Loop time of 0.583271 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.146335728 -408.150532261 -408.150532261 Force two-norm initial, final = 0.797862 2.95085e-11 Force max component initial, final = 0.758631 1.51598e-11 Final line search alpha, max atom move = 1 1.51598e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47516 | 0.47516 | 0.47516 | 0.0 | 81.46 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 7.91 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 3.02 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.07 Other | | 0.04386 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 510756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510756 -408.22798 -408.22798 -317.00422 112.2771 -66.598938 -996.69082 -408.22798 0 510800 -408.23238 -408.23238 -22.187201 -83.484216 9.0507627 7.8718489 -408.23238 0 510900 -408.23255 -408.23255 5.2310201 3.3573312 5.4015424 6.9341868 -408.23255 0 511000 -408.23255 -408.23255 -1.2352758 -1.2907932 0.15109847 -2.5661326 -408.23255 0 511100 -408.23255 -408.23255 -0.22515912 0.032042124 -0.43159724 -0.27592225 -408.23255 0 511200 -408.23255 -408.23255 -0.05229517 -0.06540206 -0.018349137 -0.073134314 -408.23255 0 511300 -408.23255 -408.23255 -0.00010902183 0.0002857334 0.00019580509 -0.00080860398 -408.23255 0 511400 -408.23255 -408.23255 -0.0001049626 -9.8542718e-05 -9.5217933e-05 -0.00012112714 -408.23255 0 511500 -408.23255 -408.23255 -2.7215711e-07 -2.6931403e-07 -2.9286526e-07 -2.5429204e-07 -408.23255 0 511572 -408.23255 -408.23255 -3.4042388e-10 -1.7171528e-09 -2.6570134e-09 3.3528945e-09 -408.23255 0 Loop time of 0.927122 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.227982455 -408.232554225 -408.232554225 Force two-norm initial, final = 0.896118 7.18421e-12 Force max component initial, final = 0.854036 2.87337e-12 Final line search alpha, max atom move = 1 2.87337e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79552 | 0.79552 | 0.79552 | 0.0 | 85.81 Neigh | 0.030687 | 0.030687 | 0.030687 | 0.0 | 3.31 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 2.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.0741 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511572 -408.31674 -408.31674 -338.33758 108.55343 -59.210519 -1064.3556 -408.31674 0 511600 -408.32174 -408.32174 -121.71476 42.850324 -178.43417 -229.56044 -408.32174 0 511700 -408.32205 -408.32205 -13.852118 -19.661106 -21.241026 -0.65422079 -408.32205 0 511800 -408.32205 -408.32205 -1.5970196 -2.2911161 -1.1061095 -1.393833 -408.32205 0 511900 -408.32205 -408.32205 -0.20080045 -0.27185624 -0.17683452 -0.1537106 -408.32205 0 512000 -408.32205 -408.32205 -2.5403604e-06 3.0433778e-05 1.5022726e-05 -5.3077586e-05 -408.32205 0 512100 -408.32205 -408.32205 2.1867793e-08 1.1483498e-08 -1.7999025e-08 7.2118907e-08 -408.32205 0 512108 -408.32205 -408.32205 5.3658037e-09 -2.3530671e-08 6.5227488e-08 -2.5599406e-08 -408.32205 0 Loop time of 0.648952 on 1 procs for 536 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 = -408.31674175 -408.322051772 -408.322051772 Force two-norm initial, final = 0.955925 6.41507e-11 Force max component initial, final = 0.911719 5.58573e-11 Final line search alpha, max atom move = 1 5.58573e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52463 | 0.52463 | 0.52463 | 0.0 | 80.84 Neigh | 0.04012 | 0.04012 | 0.04012 | 0.0 | 6.18 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 2.87 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.08 Other | | 0.06495 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 512108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512108 -408.40998 -408.40998 -347.08274 89.780093 -42.990304 -1088.038 -408.40998 0 512200 -408.41556 -408.41556 -51.441177 -108.93397 -13.618269 -31.771296 -408.41556 0 512300 -408.41562 -408.41562 -3.9918931 -1.5397516 -11.126469 0.69054173 -408.41562 0 512400 -408.41562 -408.41562 -1.0232936 0.33300402 -2.3021288 -1.100756 -408.41562 0 512500 -408.41562 -408.41562 -0.49784265 -0.44345542 -0.47543872 -0.57463381 -408.41562 0 512600 -408.41562 -408.41562 -0.0064580295 -0.19115476 0.1646779 0.0071027692 -408.41562 0 512689 -408.41562 -408.41562 0.0013968773 0.0068789185 -0.0094993049 0.0068110183 -408.41562 0 Loop time of 0.744446 on 1 procs for 581 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 = -408.409976015 -408.415624885 -408.415624885 Force two-norm initial, final = 0.975581 1.16809e-05 Force max component initial, final = 0.93169 8.13187e-06 Final line search alpha, max atom move = 1 8.13187e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61767 | 0.61767 | 0.61767 | 0.0 | 82.97 Neigh | 0.04524 | 0.04524 | 0.04524 | 0.0 | 6.08 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 2.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.05926 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 512689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512689 -408.50285 -408.50285 -338.17902 56.858869 -15.855371 -1055.5406 -408.50285 0 512700 -408.50728 -408.50728 39.641083 12.441299 13.533526 92.948425 -408.50728 0 512800 -408.50822 -408.50822 47.298533 57.211115 22.686955 61.997529 -408.50822 0 512900 -408.50825 -408.50825 0.5621078 2.2595838 -2.4400465 1.8667861 -408.50825 0 513000 -408.50825 -408.50825 -0.088034397 -0.18134854 -0.016866626 -0.06588803 -408.50825 0 513100 -408.50825 -408.50825 0.0038874312 0.0049262751 0.0024729886 0.0042630297 -408.50825 0 513200 -408.50825 -408.50825 1.1287549e-05 -2.1546316e-05 5.1026258e-05 4.3827062e-06 -408.50825 0 513300 -408.50825 -408.50825 7.9924495e-08 1.0949723e-07 3.0726287e-08 9.954997e-08 -408.50825 0 513400 -408.50825 -408.50825 5.3380563e-09 6.1955688e-09 4.7298107e-09 5.0887896e-09 -408.50825 0 513415 -408.50825 -408.50825 -9.2941665e-10 5.2761761e-10 -1.7428158e-09 -1.5730518e-09 -408.50825 0 Loop time of 0.849177 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.502845433 -408.508248318 -408.508248318 Force two-norm initial, final = 0.944899 3.98985e-12 Force max component initial, final = 0.903561 1.49143e-12 Final line search alpha, max atom move = 1 1.49143e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70875 | 0.70875 | 0.70875 | 0.0 | 83.46 Neigh | 0.047437 | 0.047437 | 0.047437 | 0.0 | 5.59 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 3.03 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.08 Other | | 0.0664 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513415 -408.58909 -408.58909 -308.21848 8.956398 23.326397 -956.93822 -408.58909 0 513500 -408.59391 -408.59391 14.913783 7.1324336 21.004497 16.604418 -408.59391 0 513600 -408.59398 -408.59398 4.2537193 1.8841795 8.8178181 2.0591604 -408.59398 0 513700 -408.59398 -408.59398 -0.07370223 -0.18355384 -0.053939861 0.016387008 -408.59398 0 513800 -408.59398 -408.59398 -0.22546633 -0.56945015 -0.30619714 0.19924829 -408.59398 0 513900 -408.59398 -408.59398 -0.008945909 -0.0083981381 -0.009905748 -0.0085338409 -408.59398 0 513974 -408.59398 -408.59398 1.0050768e-07 4.6811212e-07 -3.1259591e-06 2.95937e-06 -408.59398 0 Loop time of 0.666955 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.58908877 -408.593980913 -408.593980913 Force two-norm initial, final = 0.856362 3.40062e-08 Force max component initial, final = 0.818901 8.47896e-09 Final line search alpha, max atom move = 1 8.47896e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54783 | 0.54783 | 0.54783 | 0.0 | 82.14 Neigh | 0.047552 | 0.047552 | 0.047552 | 0.0 | 7.13 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.05108 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 513974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513974 -408.66203 -408.66203 -255.83847 -52.274586 73.593553 -788.83439 -408.66203 0 514000 -408.66485 -408.66485 -24.198099 -13.147396 -52.750106 -6.696795 -408.66485 0 514100 -408.6651 -408.6651 -5.2440634 -7.9907346 -3.4279166 -4.3135391 -408.6651 0 514200 -408.6651 -408.6651 -0.20967761 0.99658649 -0.34755515 -1.2780642 -408.6651 0 514300 -408.6651 -408.6651 0.8636873 2.2530284 -0.21875987 0.55679343 -408.6651 0 514400 -408.6651 -408.6651 -0.0096129632 -0.0062888814 -0.0053916534 -0.017158355 -408.6651 0 514500 -408.6651 -408.6651 -8.6624974e-05 -0.00012520134 0.0010265776 -0.0011612512 -408.6651 0 514600 -408.6651 -408.6651 2.1440812e-05 8.0721474e-05 0.00017686235 -0.00019326139 -408.6651 0 514700 -408.6651 -408.6651 3.0193747e-06 -5.4510921e-06 -9.7513765e-06 2.4260593e-05 -408.6651 0 514800 -408.6651 -408.6651 -1.3742837e-08 -2.033877e-08 -5.9673594e-09 -1.4922381e-08 -408.6651 0 514828 -408.6651 -408.6651 -9.6583209e-10 -2.4801158e-10 -1.8155342e-09 -8.3395046e-10 -408.6651 0 Loop time of 0.975383 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.662025968 -408.665104647 -408.665104647 Force two-norm initial, final = 0.710463 2.92822e-12 Force max component initial, final = 0.674862 1.55277e-12 Final line search alpha, max atom move = 1 1.55277e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8307 | 0.8307 | 0.8307 | 0.0 | 85.17 Neigh | 0.039149 | 0.039149 | 0.039149 | 0.0 | 4.01 Comm | 0.027641 | 0.027641 | 0.027641 | 0.0 | 2.83 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.07692 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 514828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514828 -408.71435 -408.71435 -183.97767 -122.69633 129.48146 -558.71815 -408.71435 0 514900 -408.71588 -408.71588 10.308836 5.2353862 14.119103 11.572018 -408.71588 0 515000 -408.7159 -408.7159 0.70722998 1.1855236 0.074686966 0.86147936 -408.7159 0 515100 -408.7159 -408.7159 1.2521602 2.1137391 0.017914873 1.6248266 -408.7159 0 515200 -408.7159 -408.7159 -0.0017700906 -0.044515864 -0.081668842 0.12087443 -408.7159 0 515300 -408.7159 -408.7159 -0.0067389165 -0.0074225458 -0.0009064581 -0.011887746 -408.7159 0 515400 -408.7159 -408.7159 -0.00092968218 -0.0020191408 -0.0016261556 0.00085624987 -408.7159 0 515500 -408.7159 -408.7159 -1.8504925e-05 -9.0893864e-06 -1.8050132e-05 -2.8375256e-05 -408.7159 0 515600 -408.7159 -408.7159 -1.2402567e-08 -1.6889478e-07 2.1894821e-07 -8.7261131e-08 -408.7159 0 515667 -408.7159 -408.7159 3.2547127e-09 7.0481201e-10 3.992867e-09 5.0664591e-09 -408.7159 0 Loop time of 0.952013 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.714350885 -408.715903008 -408.715903008 Force two-norm initial, final = 0.523318 5.9789e-12 Force max component initial, final = 0.477891 4.33411e-12 Final line search alpha, max atom move = 1 4.33411e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81407 | 0.81407 | 0.81407 | 0.0 | 85.51 Neigh | 0.034992 | 0.034992 | 0.034992 | 0.0 | 3.68 Comm | 0.026843 | 0.026843 | 0.026843 | 0.0 | 2.82 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.0752 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515667 -408.74116 -408.74116 -93.024189 -184.61915 190.94802 -285.40144 -408.74116 0 515700 -408.74214 -408.74214 9.8429176 -9.9405674 6.7160156 32.753305 -408.74214 0 515800 -408.74217 -408.74217 -0.56236185 0.17461477 -0.77286413 -1.0888362 -408.74217 0 515900 -408.74217 -408.74217 -0.052318979 -0.036630356 -0.065578653 -0.054747927 -408.74217 0 516000 -408.74217 -408.74217 -0.0007014065 -0.0025074376 -0.0019655584 0.0023687765 -408.74217 0 516100 -408.74217 -408.74217 -1.0674275e-09 -4.6682312e-09 -4.3926844e-09 5.8586331e-09 -408.74217 0 516158 -408.74217 -408.74217 -5.0691338e-09 -6.7686963e-09 -2.0252106e-08 1.1813401e-08 -408.74217 0 Loop time of 0.551973 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.741157036 -408.742166249 -408.742166249 Force two-norm initial, final = 0.342245 2.11867e-11 Force max component initial, final = 0.244078 1.73153e-11 Final line search alpha, max atom move = 1 1.73153e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47047 | 0.47047 | 0.47047 | 0.0 | 85.23 Neigh | 0.022037 | 0.022037 | 0.022037 | 0.0 | 3.99 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.83 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.04331 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 516158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516158 -408.74367 -408.74367 -7.8023669 -255.76201 239.74313 -7.3882177 -408.74367 0 516200 -408.74371 -408.74371 -0.15834722 -0.31607205 -0.13665295 -0.022316643 -408.74371 0 516275 -408.74371 -408.74371 0.023976647 0.011142762 0.027457845 0.033329336 -408.74371 0 Loop time of 0.122794 on 1 procs for 117 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 = -408.743668256 -408.743714686 -408.743714686 Force two-norm initial, final = 0.299867 3.93868e-05 Force max component initial, final = 0.218714 2.85013e-05 Final line search alpha, max atom move = 1 2.85013e-05 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10789 | 0.10789 | 0.10789 | 0.0 | 87.86 Neigh | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 1.52 Comm | 0.0032895 | 0.0032895 | 0.0032895 | 0.0 | 2.68 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.09 Other | | 0.009625 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516275 -408.72308 -408.72308 74.049609 -289.69592 278.87013 232.97462 -408.72308 0 516300 -408.72337 -408.72337 -2.7502988 -2.9265575 -4.4721101 -0.85222886 -408.72337 0 516400 -408.72339 -408.72339 1.1460164 1.2525776 1.072114 1.1133576 -408.72339 0 516500 -408.72339 -408.72339 -0.01992151 0.0049601899 0.035790192 -0.10051491 -408.72339 0 516600 -408.72339 -408.72339 -0.029074286 0.031770728 -0.15623194 0.037238351 -408.72339 0 516700 -408.72339 -408.72339 0.00054576682 0.00059835616 0.00049866689 0.00054027741 -408.72339 0 516800 -408.72339 -408.72339 -1.8335183e-07 -7.0307865e-07 4.3962037e-07 -2.8659722e-07 -408.72339 0 516880 -408.72339 -408.72339 2.35611e-09 -3.8184576e-09 5.8177786e-09 5.069009e-09 -408.72339 0 Loop time of 0.620129 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.723075035 -408.72339453 -408.72339453 Force two-norm initial, final = 0.402263 7.75135e-12 Force max component initial, final = 0.247731 4.9742e-12 Final line search alpha, max atom move = 1 4.9742e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53779 | 0.53779 | 0.53779 | 0.0 | 86.72 Neigh | 0.014517 | 0.014517 | 0.014517 | 0.0 | 2.34 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.08 Other | | 0.05026 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 516880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516880 -408.68659 -408.68659 133.55281 -309.96416 295.59338 415.02921 -408.68659 0 516896 -408.68734 -408.68734 -164.10437 -97.841158 -264.69906 -129.77289 -408.68734 0 Loop time of 0.0435979 on 1 procs for 16 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.686592261 -408.68734297 -408.68734297 Force two-norm initial, final = 0.522106 0.266229 Force max component initial, final = 0.354928 0.226342 Final line search alpha, max atom move = 1.54786e-07 3.50346e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0312 | 0.0312 | 0.0312 | 0.0 | 71.56 Neigh | 0.0080678 | 0.0080678 | 0.0080678 | 0.0 | 18.51 Comm | 0.001492 | 0.001492 | 0.001492 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.002809 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516896 -408.64007 -408.64007 10.396385 -409.93 30.727101 410.39205 -408.64007 0 516900 -408.64109 -408.64109 -76.406088 156.40957 -495.95395 110.32612 -408.64109 0 517000 -408.64199 -408.64199 -1.2743796 -6.1122985 0.31826593 1.9708939 -408.64199 0 517100 -408.642 -408.642 -0.99337829 -1.4251398 -2.1174066 0.56241157 -408.642 0 517200 -408.642 -408.642 -0.73125279 -1.4442728 -0.41855925 -0.33092635 -408.642 0 517300 -408.642 -408.642 -0.0086707124 -0.0012487951 0.029038163 -0.053801506 -408.642 0 517400 -408.642 -408.642 0.0057807679 0.0085655708 0.0047675238 0.0040092091 -408.642 0 517500 -408.642 -408.642 -0.00029677782 -0.00066906324 -0.0011405776 0.00091930734 -408.642 0 517600 -408.642 -408.642 -0.00010386469 -6.0310213e-05 0.00039109004 -0.00064237389 -408.642 0 517604 -408.642 -408.642 -8.9653484e-06 0.00011213821 0.00015164902 -0.00029068327 -408.642 0 Loop time of 0.747752 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.64006691 -408.641995387 -408.641995387 Force two-norm initial, final = 0.52073 2.99089e-07 Force max component initial, final = 0.351039 2.48589e-07 Final line search alpha, max atom move = 1 2.48589e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64275 | 0.64275 | 0.64275 | 0.0 | 85.96 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 3.38 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 2.82 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.08 Other | | 0.05791 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 51 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 : 517604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517604 -408.59325 -408.59325 179.92969 -286.35206 270.03944 556.1017 -408.59325 0 517618 -408.59401 -408.59401 45.072011 45.04541 46.839074 43.331549 -408.59401 0 Loop time of 0.0380039 on 1 procs for 14 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.593245519 -408.594005439 -408.594005439 Force two-norm initial, final = 0.601766 0.0812676 Force max component initial, final = 0.475684 0.0400645 Final line search alpha, max atom move = 9.44428e-07 3.7838e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030466 | 0.030466 | 0.030466 | 0.0 | 80.16 Neigh | 0.0037508 | 0.0037508 | 0.0037508 | 0.0 | 9.87 Comm | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.00261 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517618 -408.54695 -408.54695 220.97507 -206.71444 284.95345 584.68619 -408.54695 0 517700 -408.54911 -408.54911 -2.6803206 -1.9959463 -0.47416088 -5.5708546 -408.54911 0 517800 -408.54916 -408.54916 1.0765315 0.34551251 0.34174604 2.542336 -408.54916 0 517900 -408.54916 -408.54916 1.464027 0.64675074 2.1692834 1.5760469 -408.54916 0 518000 -408.54916 -408.54916 0.47571188 0.63803387 0.073599024 0.71550275 -408.54916 0 518100 -408.54916 -408.54916 0.037915311 0.12892147 -0.038829158 0.023653619 -408.54916 0 518106 -408.54916 -408.54916 0.046050141 0.091183196 -0.0080181032 0.054985329 -408.54916 0 Loop time of 0.539539 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.546952851 -408.549161784 -408.549161784 Force two-norm initial, final = 0.599254 9.85664e-05 Force max component initial, final = 0.50019 7.80352e-05 Final line search alpha, max atom move = 1 7.80352e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44207 | 0.44207 | 0.44207 | 0.0 | 81.94 Neigh | 0.04136 | 0.04136 | 0.04136 | 0.0 | 7.67 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 2.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.08 Other | | 0.03953 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 518106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518106 -408.50874 -408.50874 154.33981 -199.97095 190.93802 472.05236 -408.50874 0 518200 -408.50975 -408.50975 -1.6786254 0.2435327 -2.1328161 -3.1465928 -408.50975 0 518300 -408.50976 -408.50976 -0.28919968 -0.50491735 -0.70494562 0.34226392 -408.50976 0 518400 -408.50976 -408.50976 -0.016561179 0.013047552 0.055910077 -0.11864117 -408.50976 0 518500 -408.50976 -408.50976 -0.00018365474 -0.00017917915 -0.00018437459 -0.00018741048 -408.50976 0 518600 -408.50976 -408.50976 -7.855093e-07 -7.53949e-07 -8.2957404e-07 -7.7300485e-07 -408.50976 0 518700 -408.50976 -408.50976 -5.3805763e-09 -7.4783686e-09 -2.6719512e-09 -5.9914091e-09 -408.50976 0 518709 -408.50976 -408.50976 -2.5258595e-10 -1.181591e-09 -6.4573291e-10 1.0695661e-09 -408.50976 0 Loop time of 0.682729 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.508743075 -408.509757837 -408.509757837 Force two-norm initial, final = 0.484199 2.1498e-12 Force max component initial, final = 0.403904 1.01131e-12 Final line search alpha, max atom move = 1 1.01131e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58431 | 0.58431 | 0.58431 | 0.0 | 85.58 Neigh | 0.023907 | 0.023907 | 0.023907 | 0.0 | 3.50 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.84 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.05442 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518709 -408.47863 -408.47863 120.13494 -149.39531 143.16095 366.63917 -408.47863 0 518800 -408.47923 -408.47923 -0.10812442 -0.3485662 -0.62675081 0.65094374 -408.47923 0 518900 -408.47924 -408.47924 0.94006485 2.4310993 -0.10462461 0.49371988 -408.47924 0 519000 -408.47924 -408.47924 0.42254339 -0.052546072 0.45567606 0.86450016 -408.47924 0 519100 -408.47924 -408.47924 0.24374904 0.36957883 0.15964789 0.20202038 -408.47924 0 519200 -408.47924 -408.47924 -0.0012659623 0.013706957 -0.0049359817 -0.012568862 -408.47924 0 519203 -408.47924 -408.47924 -0.0065678189 -0.019314921 0.094982421 -0.095370957 -408.47924 0 Loop time of 0.547184 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.478629422 -408.479238905 -408.479238905 Force two-norm initial, final = 0.372761 0.000118193 Force max component initial, final = 0.313749 8.16079e-05 Final line search alpha, max atom move = 1 8.16079e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46575 | 0.46575 | 0.46575 | 0.0 | 85.12 Neigh | 0.022491 | 0.022491 | 0.022491 | 0.0 | 4.11 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 2.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.04286 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 519203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519203 -408.45905 -408.45905 78.767261 -94.008922 91.243039 239.06767 -408.45905 0 519300 -408.45931 -408.45931 -2.7869867 -3.1062211 -2.6641087 -2.5906303 -408.45931 0 519400 -408.45931 -408.45931 -0.0066610877 0.025241219 0.036026394 -0.081250876 -408.45931 0 519500 -408.45931 -408.45931 0.017078681 -0.051030589 -0.017245003 0.11951163 -408.45931 0 519600 -408.45931 -408.45931 -0.0003773579 -0.0001477323 -0.00047393526 -0.00051040614 -408.45931 0 519700 -408.45931 -408.45931 -3.2139546e-07 -2.2265139e-07 -2.0416604e-07 -5.3736895e-07 -408.45931 0 519773 -408.45931 -408.45931 -2.0658214e-09 1.9178369e-08 -1.1484192e-08 -1.3891641e-08 -408.45931 0 Loop time of 0.589957 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.45904618 -408.459305749 -408.459305749 Force two-norm initial, final = 0.241458 2.51359e-11 Force max component initial, final = 0.204602 1.64158e-11 Final line search alpha, max atom move = 1 1.64158e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51526 | 0.51526 | 0.51526 | 0.0 | 87.34 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.08 Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 2.73 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.04577 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519773 -408.45129 -408.45129 30.895598 -39.091928 35.116865 96.661857 -408.45129 0 519800 -408.45133 -408.45133 0.29085513 -1.3922747 7.4904903 -5.2256503 -408.45133 0 519900 -408.45134 -408.45134 0.034380552 0.037044677 0.037525178 0.0285718 -408.45134 0 520000 -408.45134 -408.45134 0.0020407771 -0.001487954 0.0046429839 0.0029673013 -408.45134 0 520100 -408.45134 -408.45134 0.00018623792 -0.00094960663 -0.00039377652 0.0019020969 -408.45134 0 520126 -408.45134 -408.45134 2.680222e-05 -0.00016987209 -0.001093815 0.0013440937 -408.45134 0 Loop time of 0.366326 on 1 procs for 353 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 = -408.451291186 -408.451335143 -408.451335143 Force two-norm initial, final = 0.097608 1.508e-06 Force max component initial, final = 0.0827318 1.15038e-06 Final line search alpha, max atom move = 1 1.15038e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31831 | 0.31831 | 0.31831 | 0.0 | 86.89 Neigh | 0.0075123 | 0.0075123 | 0.0075123 | 0.0 | 2.05 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 2.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.07 Other | | 0.0298 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 520126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520126 -408.45537 -408.45537 -16.105662 13.892067 -15.439896 -46.769157 -408.45537 0 520200 -408.45538 -408.45538 0.53803971 -0.85096245 0.75652958 1.708552 -408.45538 0 520300 -408.45538 -408.45538 0.58136489 0.28543239 0.54334288 0.91531939 -408.45538 0 520400 -408.45538 -408.45538 -0.021974443 -0.1885679 -0.13574775 0.25839232 -408.45538 0 520500 -408.45538 -408.45538 0.0022914484 0.04284992 0.0098838973 -0.045859472 -408.45538 0 520600 -408.45538 -408.45538 1.4230739e-05 -1.3283041e-05 -1.8933467e-05 7.4908725e-05 -408.45538 0 520700 -408.45538 -408.45538 -9.1084541e-08 -9.9848612e-08 -9.1294258e-08 -8.2110753e-08 -408.45538 0 520792 -408.45538 -408.45538 -2.3491991e-09 -7.7344726e-10 -1.5088396e-09 -4.7653104e-09 -408.45538 0 Loop time of 0.687405 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 = -408.455368233 -408.45537745 -408.45537745 Force two-norm initial, final = 0.0452501 5.15886e-12 Force max component initial, final = 0.0400303 4.07872e-12 Final line search alpha, max atom move = 1 4.07872e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60953 | 0.60953 | 0.60953 | 0.0 | 88.67 Neigh | 0.0037351 | 0.0037351 | 0.0037351 | 0.0 | 0.54 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 2.67 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.08 Other | | 0.0551 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520792 -408.47073 -408.47073 -59.378195 72.533416 -67.523722 -183.14428 -408.47073 0 520800 -408.47084 -408.47084 -34.969055 -22.140908 -23.1968 -59.569456 -408.47084 0 520900 -408.47088 -408.47088 -1.3739878 -1.435901 -1.2538949 -1.4321674 -408.47088 0 521000 -408.47088 -408.47088 -0.26422651 -0.079413232 -0.38951128 -0.32375501 -408.47088 0 521100 -408.47088 -408.47088 -0.0049192825 -0.0056263317 0.057753236 -0.066884752 -408.47088 0 521200 -408.47088 -408.47088 0.0085259541 -0.025288841 0.054478001 -0.003611298 -408.47088 0 521300 -408.47088 -408.47088 -1.2778012e-05 0.00013679279 -0.00032078116 0.00014565434 -408.47088 0 521400 -408.47088 -408.47088 -6.4392216e-08 -3.7460009e-07 -8.3513565e-08 2.6493701e-07 -408.47088 0 521488 -408.47088 -408.47088 1.5380249e-09 4.8769524e-09 4.0620146e-10 -6.6907902e-10 -408.47088 0 Loop time of 0.733744 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.470728497 -408.4708828 -408.4708828 Force two-norm initial, final = 0.184359 8.29082e-12 Force max component initial, final = 0.156753 4.17372e-12 Final line search alpha, max atom move = 1 4.17372e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63526 | 0.63526 | 0.63526 | 0.0 | 86.58 Neigh | 0.019761 | 0.019761 | 0.019761 | 0.0 | 2.69 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 2.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.08 Other | | 0.05733 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521488 -408.49701 -408.49701 -100.98064 125.29891 -117.64698 -310.59384 -408.49701 0 521500 -408.49794 -408.49794 -48.344297 -7.8279388 -45.113374 -92.091578 -408.49794 0 521600 -408.49804 -408.49804 2.3727169 3.4264466 1.2443406 2.4473635 -408.49804 0 521700 -408.49804 -408.49804 -0.069981466 -0.082400474 -0.55016566 0.42262174 -408.49804 0 521800 -408.49804 -408.49804 0.00030015649 0.0021416263 0.0011744896 -0.0024156464 -408.49804 0 521900 -408.49804 -408.49804 1.9243735e-05 1.9213665e-05 1.8731156e-05 1.9786384e-05 -408.49804 0 521964 -408.49804 -408.49804 1.6659073e-07 1.4230466e-07 1.6818264e-07 1.892849e-07 -408.49804 0 Loop time of 0.529352 on 1 procs for 476 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 = -408.497005797 -408.498040705 -408.498040705 Force two-norm initial, final = 0.314243 2.49596e-10 Force max component initial, final = 0.265824 1.6201e-10 Final line search alpha, max atom move = 1 1.6201e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44222 | 0.44222 | 0.44222 | 0.0 | 83.54 Neigh | 0.031126 | 0.031126 | 0.031126 | 0.0 | 5.88 Comm | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.92 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.04005 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521964 -408.53348 -408.53348 -136.29866 173.49881 -163.41791 -418.97687 -408.53348 0 522000 -408.53426 -408.53426 -69.271693 -40.916004 -61.529882 -105.36919 -408.53426 0 522100 -408.53431 -408.53431 -2.6093327 -3.9837654 -3.0923235 -0.75190915 -408.53431 0 522200 -408.53431 -408.53431 -0.26036868 -0.70087962 -1.0787681 0.99854169 -408.53431 0 522300 -408.53431 -408.53431 -0.16471751 -0.13755196 -0.35180312 -0.0047974507 -408.53431 0 522400 -408.53431 -408.53431 -0.0049585857 -0.029197947 -0.0096676813 0.023989871 -408.53431 0 522500 -408.53431 -408.53431 -2.5061681e-05 -1.3313041e-05 -3.7800918e-06 -5.8091909e-05 -408.53431 0 522600 -408.53431 -408.53431 -2.4268578e-07 1.221799e-06 6.1044012e-08 -2.0109003e-06 -408.53431 0 522686 -408.53431 -408.53431 -2.6757302e-08 -4.2420856e-08 -2.7859362e-08 -9.9916866e-09 -408.53431 0 Loop time of 0.815655 on 1 procs for 722 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 = -408.533476864 -408.534310083 -408.534310083 Force two-norm initial, final = 0.4266 5.16321e-11 Force max component initial, final = 0.358551 3.6293e-11 Final line search alpha, max atom move = 1 3.6293e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69555 | 0.69555 | 0.69555 | 0.0 | 85.27 Neigh | 0.031197 | 0.031197 | 0.031197 | 0.0 | 3.82 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 2.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06487 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 522686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522686 -408.57678 -408.57678 -162.01507 219.22305 -207.33581 -497.93245 -408.57678 0 522700 -408.57772 -408.57772 3.110132 -20.420653 -3.3333531 33.084402 -408.57772 0 522800 -408.57797 -408.57797 -7.2801866 -10.174802 -14.301032 2.6352742 -408.57797 0 522900 -408.57798 -408.57798 -0.61040533 -0.096577874 -0.39772492 -1.3369132 -408.57798 0 523000 -408.57798 -408.57798 -0.010534786 -0.063145121 0.12756163 -0.096020863 -408.57798 0 523100 -408.57798 -408.57798 -0.009883852 -0.0065348641 -0.013083954 -0.010032738 -408.57798 0 523200 -408.57798 -408.57798 -1.8688272e-06 -1.2709181e-05 8.1928099e-06 -1.0901106e-06 -408.57798 0 523224 -408.57798 -408.57798 -2.3220021e-05 -1.6653107e-05 -2.7570959e-05 -2.5435997e-05 -408.57798 0 Loop time of 0.615607 on 1 procs for 538 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 = -408.576776479 -408.577976011 -408.577976011 Force two-norm initial, final = 0.514877 3.52494e-08 Force max component initial, final = 0.426069 2.3591e-08 Final line search alpha, max atom move = 1 2.3591e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51763 | 0.51763 | 0.51763 | 0.0 | 84.08 Neigh | 0.032129 | 0.032129 | 0.032129 | 0.0 | 5.22 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.88 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.08 Other | | 0.0475 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 523224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523224 -408.62455 -408.62455 -176.66768 253.59519 -243.65921 -539.93903 -408.62455 0 523300 -408.62596 -408.62596 9.5053718 9.6632015 -1.6444913 20.497405 -408.62596 0 523400 -408.62598 -408.62598 1.4240845 0.58615973 2.1340151 1.5520787 -408.62598 0 523500 -408.62598 -408.62598 -0.034269825 0.059514354 0.15876535 -0.32108918 -408.62598 0 523600 -408.62598 -408.62598 -0.0014050754 -0.0016780163 -0.0012797833 -0.0012574265 -408.62598 0 523614 -408.62598 -408.62598 -7.2760207e-05 0.0021397517 0.00065807652 -0.0030161089 -408.62598 0 Loop time of 0.514479 on 1 procs for 390 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 = -408.624551395 -408.625983185 -408.625983185 Force two-norm initial, final = 0.569131 3.30062e-06 Force max component initial, final = 0.461949 2.58076e-06 Final line search alpha, max atom move = 1 2.58076e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4125 | 0.4125 | 0.4125 | 0.0 | 80.18 Neigh | 0.045249 | 0.045249 | 0.045249 | 0.0 | 8.80 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.11 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.04022 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 523614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523614 -408.67115 -408.67115 -167.31177 287.47359 -267.53505 -521.87386 -408.67115 0 523700 -408.67253 -408.67253 -11.082146 -26.040392 14.187258 -21.393304 -408.67253 0 523800 -408.67254 -408.67254 -1.9050499 -2.250682 -1.1869165 -2.2775512 -408.67254 0 523900 -408.67254 -408.67254 -0.12733148 -0.14668829 0.090937204 -0.32624336 -408.67254 0 524000 -408.67254 -408.67254 0.42422576 0.27774703 0.56087692 0.43405333 -408.67254 0 524100 -408.67254 -408.67254 5.2093768e-05 -0.00078354468 0.00052859325 0.00041123274 -408.67254 0 524200 -408.67254 -408.67254 -0.00039281966 -6.4734925e-05 -0.00040935962 -0.00070436443 -408.67254 0 524300 -408.67254 -408.67254 7.609068e-06 1.6917776e-06 2.2266754e-05 -1.1313271e-06 -408.67254 0 524400 -408.67254 -408.67254 2.755159e-08 2.5249188e-08 -1.638962e-08 7.3795202e-08 -408.67254 0 524419 -408.67254 -408.67254 -1.024225e-08 -7.5815625e-09 -4.5773088e-09 -1.8567878e-08 -408.67254 0 Loop time of 1.45685 on 1 procs for 805 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 = -408.671154014 -408.672538818 -408.672538818 Force two-norm initial, final = 0.575646 1.92708e-11 Force max component initial, final = 0.446427 1.58855e-11 Final line search alpha, max atom move = 1 1.58855e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 89.15 Neigh | 0.035952 | 0.035952 | 0.035952 | 0.0 | 2.47 Comm | 0.030268 | 0.030268 | 0.030268 | 0.0 | 2.08 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.09072 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 524419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524419 -408.71182 -408.71182 -144.26247 297.95728 -281.73915 -449.00553 -408.71182 0 524436 -408.71289 -408.71289 29.446611 62.274071 3.4104733 22.655288 -408.71289 0 Loop time of 0.054317 on 1 procs for 17 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.711824927 -408.712888638 -408.712888638 Force two-norm initial, final = 0.533683 0.0615929 Force max component initial, final = 0.384041 0.053242 Final line search alpha, max atom move = 2.86593e-06 1.52588e-07 Iterations, force evaluations = 17 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0423 | 0.0423 | 0.0423 | 0.0 | 77.88 Neigh | 0.0056815 | 0.0056815 | 0.0056815 | 0.0 | 10.46 Comm | 0.001802 | 0.001802 | 0.001802 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.004489 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524436 -408.73922 -408.73922 -65.724806 352.73299 -272.49781 -277.4096 -408.73922 0 524500 -408.74012 -408.74012 15.21629 41.370054 -3.6016555 7.8804727 -408.74012 0 524600 -408.74016 -408.74016 0.061211277 0.17669936 -0.10580985 0.11274432 -408.74016 0 524700 -408.74016 -408.74016 -0.17204202 -0.80644199 0.090736242 0.19957969 -408.74016 0 524800 -408.74016 -408.74016 -0.0099369405 0.0089878686 -0.13311506 0.094316369 -408.74016 0 524900 -408.74016 -408.74016 0.0037246426 -0.0038156178 0.0049150441 0.010074502 -408.74016 0 525000 -408.74016 -408.74016 0.00049327337 0.0014287967 -0.0033884982 0.0034395215 -408.74016 0 525008 -408.74016 -408.74016 0.00033964356 0.00069291626 -0.00044996245 0.00077597687 -408.74016 0 Loop time of 1.14885 on 1 procs for 572 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 = -408.739224592 -408.740164356 -408.740164356 Force two-norm initial, final = 0.455552 1.18925e-06 Force max component initial, final = 0.301657 6.63677e-07 Final line search alpha, max atom move = 1 6.63677e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99717 | 0.99717 | 0.99717 | 0.0 | 86.80 Neigh | 0.04311 | 0.04311 | 0.04311 | 0.0 | 3.75 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 2.10 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.08358 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 525008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525008 -408.74781 -408.74781 -26.420343 266.57259 -256.73795 -89.095665 -408.74781 0 525100 -408.7479 -408.7479 0.33062313 -0.14179886 0.35337065 0.78029759 -408.7479 0 525200 -408.7479 -408.7479 1.1850265 1.1190241 1.4857857 0.95026967 -408.7479 0 525300 -408.7479 -408.7479 0.16330873 0.015693076 0.43360099 0.040632108 -408.7479 0 525400 -408.7479 -408.7479 0.03796455 0.059694118 0.028613708 0.025585823 -408.7479 0 525470 -408.7479 -408.7479 0.0094696283 -0.0021736879 0.0031281651 0.027454408 -408.7479 0 Loop time of 0.663172 on 1 procs for 462 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 = -408.747812534 -408.74790414 -408.74790414 Force two-norm initial, final = 0.32639 4.28327e-05 Force max component initial, final = 0.22796 2.34783e-05 Final line search alpha, max atom move = 1 2.34783e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59312 | 0.59312 | 0.59312 | 0.0 | 89.44 Neigh | 0.0036852 | 0.0036852 | 0.0036852 | 0.0 | 0.56 Comm | 0.015783 | 0.015783 | 0.015783 | 0.0 | 2.38 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.08 Other | | 0.04998 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 525470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525470 -408.73134 -408.73134 62.035021 220.14163 -216.99715 182.96058 -408.73134 0 525500 -408.73152 -408.73152 7.8121119 4.6254593 11.877452 6.9334247 -408.73152 0 525600 -408.73153 -408.73153 3.0802257 0.4803332 6.5860899 2.174254 -408.73153 0 525700 -408.73153 -408.73153 -0.025955566 0.096778061 -0.07217377 -0.10247099 -408.73153 0 525800 -408.73153 -408.73153 -0.11200947 -0.052601879 -0.24657084 -0.036855687 -408.73153 0 525900 -408.73153 -408.73153 2.3362547e-05 -0.00012950249 0.00021546511 -1.5874979e-05 -408.73153 0 526000 -408.73153 -408.73153 5.7985386e-07 -2.1655511e-06 -2.7910349e-06 6.6961476e-06 -408.73153 0 526100 -408.73153 -408.73153 5.5993591e-09 4.4160405e-09 8.4397116e-09 3.9423252e-09 -408.73153 0 526165 -408.73153 -408.73153 -7.9445663e-09 -1.0473373e-08 -7.8833481e-09 -5.4769775e-09 -408.73153 0 Loop time of 1.10542 on 1 procs for 695 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 = -408.731338829 -408.731529212 -408.731529212 Force two-norm initial, final = 0.311053 1.22272e-11 Force max component initial, final = 0.18825 8.95514e-12 Final line search alpha, max atom move = 1 8.95514e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97541 | 0.97541 | 0.97541 | 0.0 | 88.24 Neigh | 0.012233 | 0.012233 | 0.012233 | 0.0 | 1.11 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.09042 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526165 -408.68868 -408.68868 158.25971 157.5185 -161.8119 479.07253 -408.68868 0 526200 -408.68969 -408.68969 4.2671597 -35.064153 9.4548712 38.410761 -408.68969 0 526300 -408.68975 -408.68975 0.28746668 5.824947 -1.5285307 -3.4340163 -408.68975 0 526400 -408.68975 -408.68975 0.017374797 0.04028854 0.031137721 -0.019301872 -408.68975 0 526500 -408.68975 -408.68975 0.0012008232 0.0049825346 -0.00014605714 -0.0012340079 -408.68975 0 526580 -408.68975 -408.68975 -1.920277e-05 -1.2517056e-06 -3.4421413e-05 -2.1935191e-05 -408.68975 0 Loop time of 0.831906 on 1 procs for 415 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.688676676 -408.68975417 -408.68975417 Force two-norm initial, final = 0.470667 3.83975e-08 Force max component initial, final = 0.40969 2.94443e-08 Final line search alpha, max atom move = 1 2.94443e-08 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71154 | 0.71154 | 0.71154 | 0.0 | 85.53 Neigh | 0.061473 | 0.061473 | 0.061473 | 0.0 | 7.39 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.87 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.04281 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 526580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526580 -408.62334 -408.62334 243.87216 82.779111 -105.64024 754.47761 -408.62334 0 526600 -408.62561 -408.62561 233.64572 169.87679 133.8784 397.18196 -408.62561 0 526700 -408.62593 -408.62593 -3.4231291 5.8922482 -10.741375 -5.4202607 -408.62593 0 526800 -408.62593 -408.62593 -2.1821185 -3.7718905 0.61910415 -3.3935692 -408.62593 0 526900 -408.62593 -408.62593 -0.70951947 -0.70554868 -1.1211913 -0.30181839 -408.62593 0 527000 -408.62593 -408.62593 0.013424627 0.064894386 -0.058742391 0.034121886 -408.62593 0 527067 -408.62593 -408.62593 -0.019847297 -0.035710789 -0.027010958 0.0031798556 -408.62593 0 Loop time of 0.718163 on 1 procs for 487 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 = -408.62333784 -408.62592867 -408.62592867 Force two-norm initial, final = 0.685691 9.42681e-05 Force max component initial, final = 0.645286 3.05504e-05 Final line search alpha, max atom move = 1 3.05504e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61388 | 0.61388 | 0.61388 | 0.0 | 85.48 Neigh | 0.035464 | 0.035464 | 0.035464 | 0.0 | 4.94 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.59 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.04961 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 527067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527067 -408.54093 -408.54093 314.68972 11.669969 -49.151044 981.55024 -408.54093 0 527100 -408.54494 -408.54494 -65.679917 21.719462 -197.63322 -21.125994 -408.54494 0 527200 -408.54518 -408.54518 -0.78052125 4.0096151 -3.9356551 -2.4155238 -408.54518 0 527300 -408.54518 -408.54518 -0.0091176987 0.97852832 -0.79377874 -0.21210268 -408.54518 0 527400 -408.54518 -408.54518 -0.43219699 -0.85594714 1.064576 -1.5052198 -408.54518 0 527500 -408.54518 -408.54518 -0.00066287256 -0.0047930533 0.0055072095 -0.0027027738 -408.54518 0 527600 -408.54518 -408.54518 1.7875352e-05 0.00025753473 0.0002251873 -0.00042909597 -408.54518 0 527700 -408.54518 -408.54518 2.9275843e-06 3.9534134e-06 4.4526584e-06 3.7668107e-07 -408.54518 0 527800 -408.54518 -408.54518 -4.9451535e-09 9.8530083e-09 -5.5227859e-08 3.053939e-08 -408.54518 0 527900 -408.54518 -408.54518 1.2570936e-08 2.5201649e-08 -6.629669e-09 1.9140828e-08 -408.54518 0 527909 -408.54518 -408.54518 -2.7255093e-09 -4.696853e-09 2.5855194e-10 -3.7382269e-09 -408.54518 0 Loop time of 1.83906 on 1 procs for 842 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 = -408.540925416 -408.545182997 -408.545182997 Force two-norm initial, final = 0.880029 6.13475e-12 Force max component initial, final = 0.839653 4.01948e-12 Final line search alpha, max atom move = 1 4.01948e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 87.88 Neigh | 0.040423 | 0.040423 | 0.040423 | 0.0 | 2.20 Comm | 0.04515 | 0.04515 | 0.04515 | 0.0 | 2.46 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.05 Other | | 0.1362 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 527909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527909 -408.44832 -408.44832 364.78866 -47.856167 -1.4287592 1143.6509 -408.44832 0 528000 -408.45386 -408.45386 4.7243702 3.7151284 11.689528 -1.2315464 -408.45386 0 528100 -408.45388 -408.45388 2.7699125 3.7675566 4.7713706 -0.22918953 -408.45388 0 528200 -408.45388 -408.45388 0.044191423 0.2661237 -0.50888345 0.37533402 -408.45388 0 528300 -408.45388 -408.45388 -0.11508446 -0.19193752 -0.085599404 -0.067716438 -408.45388 0 528400 -408.45388 -408.45388 0.019619906 0.023100282 0.022284533 0.013474905 -408.45388 0 528500 -408.45388 -408.45388 0.00065629533 0.0001840022 0.0015731039 0.00021177995 -408.45388 0 528600 -408.45388 -408.45388 1.5058211e-05 2.638946e-05 5.632497e-05 -3.7539799e-05 -408.45388 0 528653 -408.45388 -408.45388 -1.3150393e-05 -1.3141107e-05 -1.3262496e-05 -1.3047576e-05 -408.45388 0 Loop time of 1.59332 on 1 procs for 744 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 = -408.448320759 -408.453879451 -408.453879451 Force two-norm initial, final = 1.02357 2.03091e-08 Force max component initial, final = 0.978564 1.13515e-08 Final line search alpha, max atom move = 1 1.13515e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 84.92 Neigh | 0.068491 | 0.068491 | 0.068491 | 0.0 | 4.30 Comm | 0.038547 | 0.038547 | 0.038547 | 0.0 | 2.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.1323 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 528653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528653 -408.3534 -408.3534 384.05388 -89.328783 34.065168 1207.4253 -408.3534 0 528700 -408.3593 -408.3593 -26.591 -10.060187 -28.416189 -41.296625 -408.3593 0 528800 -408.3595 -408.3595 -1.3287415 -2.9237782 3.5551622 -4.6176084 -408.3595 0 528900 -408.3595 -408.3595 1.5631332 1.7572135 2.33197 0.60021601 -408.3595 0 529000 -408.3595 -408.3595 0.58129929 1.7559425 -0.52333084 0.51128623 -408.3595 0 529100 -408.3595 -408.3595 -0.0079490035 -0.04339064 -0.0041658296 0.023709459 -408.3595 0 529200 -408.3595 -408.3595 0.00046918047 0.0018019408 -0.00036209607 -3.2303274e-05 -408.3595 0 529300 -408.3595 -408.3595 -2.8903205e-05 -3.3629276e-05 -1.4442508e-05 -3.8637832e-05 -408.3595 0 529400 -408.3595 -408.3595 -3.5525488e-08 -1.0607573e-06 6.9424984e-07 2.5993098e-07 -408.3595 0 529500 -408.3595 -408.3595 3.1259298e-09 4.8587231e-09 3.3749535e-09 1.1441127e-09 -408.3595 0 529536 -408.3595 -408.3595 6.3125525e-09 4.694702e-09 4.9240832e-09 9.3188724e-09 -408.3595 0 Loop time of 1.54521 on 1 procs for 883 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 = -408.3533965 -408.359503391 -408.359503391 Force two-norm initial, final = 1.08261 9.97358e-12 Force max component initial, final = 1.03344 7.97453e-12 Final line search alpha, max atom move = 1 7.97453e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 85.08 Neigh | 0.062292 | 0.062292 | 0.062292 | 0.0 | 4.03 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 2.26 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.1321 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 529536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529536 -408.26152 -408.26152 381.19793 -120.09763 59.589591 1204.1018 -408.26152 0 529600 -408.26738 -408.26738 60.037384 116.40043 110.41163 -46.699915 -408.26738 0 529700 -408.26749 -408.26749 -0.24622664 2.141401 -1.3541526 -1.5259283 -408.26749 0 529800 -408.26749 -408.26749 0.13833518 0.090418215 0.20089799 0.12368934 -408.26749 0 529881 -408.26749 -408.26749 -0.0038032199 0.03146396 -0.089653077 0.046779458 -408.26749 0 Loop time of 0.679847 on 1 procs for 345 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 = -408.261523426 -408.267488111 -408.267488111 Force two-norm initial, final = 1.08185 9.22344e-05 Force max component initial, final = 1.03094 7.67823e-05 Final line search alpha, max atom move = 1 7.67823e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 76.56 Neigh | 0.091887 | 0.091887 | 0.091887 | 0.0 | 13.52 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 3.84 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.04092 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529881 -408.2443 -408.2443 91.977176 29.133629 -44.498625 291.29653 -408.2443 0 529900 -408.24461 -408.24461 -24.02832 9.8369042 -62.892331 -19.029534 -408.24461 0 530000 -408.24466 -408.24466 0.16498313 -1.0673812 8.2214423 -6.6591118 -408.24466 0 530100 -408.24466 -408.24466 -0.97081241 -0.81476367 -1.3207395 -0.77693408 -408.24466 0 530200 -408.24466 -408.24466 -0.0051556924 -0.034765227 -0.054747411 0.074045561 -408.24466 0 530300 -408.24466 -408.24466 0.0072305235 0.06788269 -0.035408295 -0.010782825 -408.24466 0 530400 -408.24466 -408.24466 0.00011544049 -0.0027161736 0.0013993318 0.0016631633 -408.24466 0 530500 -408.24466 -408.24466 3.5353449e-07 4.6741761e-05 -1.0316601e-05 -3.5364556e-05 -408.24466 0 530582 -408.24466 -408.24466 1.1303062e-07 6.136743e-09 1.077255e-07 2.2522961e-07 -408.24466 0 Loop time of 1.27156 on 1 procs for 701 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 = -408.244297747 -408.244661623 -408.244661623 Force two-norm initial, final = 0.264053 3.04924e-10 Force max component initial, final = 0.249489 1.92897e-10 Final line search alpha, max atom move = 1 1.92897e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 83.25 Neigh | 0.057169 | 0.057169 | 0.057169 | 0.0 | 4.50 Comm | 0.040101 | 0.040101 | 0.040101 | 0.0 | 3.15 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.01685 | 0.01685 | 0.01685 | 0.0 | 1.33 Other | | 0.09866 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 530582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530582 -408.15242 -408.15242 367.03984 -125.42481 62.076891 1164.4674 -408.15242 0 530600 -408.15705 -408.15705 -3.495059 30.960343 13.990095 -55.435615 -408.15705 0 530700 -408.15789 -408.15789 12.931899 15.745049 23.271794 -0.22114739 -408.15789 0 530800 -408.15791 -408.15791 -0.3847432 -0.6542915 0.31297747 -0.81291556 -408.15791 0 530900 -408.15791 -408.15791 0.12069067 -0.23414767 0.067212832 0.52900684 -408.15791 0 531000 -408.15791 -408.15791 -2.0892852e-06 1.5297987e-07 -4.1472678e-06 -2.2735675e-06 -408.15791 0 531094 -408.15791 -408.15791 2.8499915e-07 4.857591e-07 6.7077911e-08 3.0216045e-07 -408.15791 0 Loop time of 0.713608 on 1 procs for 512 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 = -408.152419333 -408.15790659 -408.15790659 Force two-norm initial, final = 1.04645 5.35409e-10 Force max component initial, final = 0.997427 4.163e-10 Final line search alpha, max atom move = 1 4.163e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5991 | 0.5991 | 0.5991 | 0.0 | 83.95 Neigh | 0.044558 | 0.044558 | 0.044558 | 0.0 | 6.24 Comm | 0.018983 | 0.018983 | 0.018983 | 0.0 | 2.66 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.07 Other | | 0.05038 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 531094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531094 -408.07658 -408.07658 329.69778 -122.24387 63.18307 1048.1541 -408.07658 0 531100 -408.07954 -408.07954 -5.343364 62.520716 -122.15179 43.600985 -408.07954 0 531200 -408.08097 -408.08097 -1.0298493 1.0204614 0.57432467 -4.6843341 -408.08097 0 531300 -408.08099 -408.08099 -0.29174996 -0.29245105 -0.29788627 -0.28491256 -408.08099 0 531400 -408.08099 -408.08099 -0.011717864 -0.029794452 -0.098595971 0.093236832 -408.08099 0 531500 -408.08099 -408.08099 -0.001387262 -0.0012385423 -0.0012881499 -0.0016350939 -408.08099 0 531600 -408.08099 -408.08099 -4.5925617e-06 -1.0877476e-05 1.204856e-06 -4.1050655e-06 -408.08099 0 531695 -408.08099 -408.08099 -1.4426431e-08 -2.3015176e-08 -1.7108021e-08 -3.1560974e-09 -408.08099 0 Loop time of 0.918245 on 1 procs for 601 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.076577121 -408.080990885 -408.080990885 Force two-norm initial, final = 0.94253 2.52933e-11 Force max component initial, final = 0.898106 1.97299e-11 Final line search alpha, max atom move = 1 1.97299e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76536 | 0.76536 | 0.76536 | 0.0 | 83.35 Neigh | 0.037466 | 0.037466 | 0.037466 | 0.0 | 4.08 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.07 Other | | 0.0921 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531695 -408.01218 -408.01218 283.836 -112.30128 60.421683 903.38759 -408.01218 0 531697 -408.01233 -408.01233 -36.834646 -277.07386 -156.95484 323.52476 -408.01233 0 Loop time of 0.0588989 on 1 procs for 2 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.012177326 -408.012325285 -408.012325285 Force two-norm initial, final = 0.812913 0.447181 Force max component initial, final = 0.77431 0.277295 Final line search alpha, max atom move = 3.4392e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053383 | 0.053383 | 0.053383 | 0.0 | 90.63 Neigh | 0.002341 | 0.002341 | 0.002341 | 0.0 | 3.97 Comm | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.002193 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531697 -407.95076 -407.95076 217.00665 -386.93026 -98.457993 1136.4082 -407.95076 0 531700 -407.95392 -407.95392 98.313044 -103.03464 -1348.6708 1746.6446 -407.95392 0 531800 -407.96158 -407.96158 -3.8373239 -13.919881 -4.2047649 6.6126747 -407.96158 0 531900 -407.96161 -407.96161 5.634471 3.129888 4.9428058 8.8307192 -407.96161 0 532000 -407.96161 -407.96161 -0.23254676 -1.2760377 -3.1236221 3.7020195 -407.96161 0 532100 -407.96161 -407.96161 -0.20605576 0.61809773 -0.02533437 -1.2109307 -407.96161 0 532200 -407.96161 -407.96161 -0.66744018 -0.73223387 -0.56402344 -0.70606322 -407.96161 0 532300 -407.96161 -407.96161 -0.17945406 -0.18117455 -0.17160829 -0.18557933 -407.96161 0 532400 -407.96161 -407.96161 -0.015660108 0.0045819901 0.0028790828 -0.054441396 -407.96161 0 532500 -407.96161 -407.96161 2.5357649e-05 0.00010230924 -9.3458188e-05 6.7221897e-05 -407.96161 0 532600 -407.96161 -407.96161 -5.0660997e-08 4.5291474e-08 8.0263848e-07 -9.9991294e-07 -407.96161 0 532700 -407.96161 -407.96161 -9.6064482e-10 -2.7968236e-10 2.0100631e-09 -4.6123152e-09 -407.96161 0 532720 -407.96161 -407.96161 1.0377815e-09 8.3376409e-10 1.3541807e-09 9.2539961e-10 -407.96161 0 Loop time of 2.01671 on 1 procs for 1023 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 = -407.950758674 -407.961607766 -407.961607766 Force two-norm initial, final = 1.11409 1.89843e-12 Force max component initial, final = 0.974261 1.16123e-12 Final line search alpha, max atom move = 1 1.16123e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.728 | 1.728 | 1.728 | 0.0 | 85.69 Neigh | 0.076933 | 0.076933 | 0.076933 | 0.0 | 3.81 Comm | 0.051845 | 0.051845 | 0.051845 | 0.0 | 2.57 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Other | | 0.1586 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 532720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532720 -407.91976 -407.91976 177.32784 -77.647439 42.353796 567.27715 -407.91976 0 532800 -407.92103 -407.92103 -48.951669 -17.328747 -53.947469 -75.578792 -407.92103 0 532900 -407.92105 -407.92105 0.26873924 0.51962868 0.38728502 -0.10069599 -407.92105 0 533000 -407.92105 -407.92105 0.31372293 -0.048670156 0.31802812 0.67181082 -407.92105 0 533100 -407.92105 -407.92105 0.11056025 -0.1355993 0.23332088 0.23395916 -407.92105 0 533200 -407.92105 -407.92105 -4.6134139e-05 -0.0013403322 0.00038930275 0.00081262705 -407.92105 0 533300 -407.92105 -407.92105 -1.3487066e-05 -1.0873779e-05 -1.3940631e-05 -1.5646788e-05 -407.92105 0 533400 -407.92105 -407.92105 -2.6701767e-08 -6.5250962e-07 3.1590475e-07 2.5649957e-07 -407.92105 0 533500 -407.92105 -407.92105 3.0534982e-08 3.6441079e-08 1.9605708e-08 3.555816e-08 -407.92105 0 533513 -407.92105 -407.92105 -3.0070327e-09 -9.3528871e-09 1.7995718e-09 -1.4677829e-09 -407.92105 0 Loop time of 1.67738 on 1 procs for 793 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 = -407.919757661 -407.921054563 -407.921054563 Force two-norm initial, final = 0.511084 1.79609e-11 Force max component initial, final = 0.486479 8.02282e-12 Final line search alpha, max atom move = 1 8.02282e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 87.60 Neigh | 0.039036 | 0.039036 | 0.039036 | 0.0 | 2.33 Comm | 0.0593 | 0.0593 | 0.0593 | 0.0 | 3.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1085 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 533513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533513 -407.89183 -407.89183 126.61509 -51.705436 35.521029 396.02968 -407.89183 0 533600 -407.89246 -407.89246 4.7587711 4.6967653 5.1515963 4.4279516 -407.89246 0 533700 -407.89246 -407.89246 -0.1292641 -0.54768434 0.17600425 -0.01611221 -407.89246 0 533800 -407.89246 -407.89246 -0.17194424 -0.12620888 -0.22877862 -0.16084521 -407.89246 0 533900 -407.89246 -407.89246 0.0056400487 0.094491314 -0.23146759 0.15389642 -407.89246 0 534000 -407.89246 -407.89246 -0.0054678142 -0.0042149309 -0.0014376397 -0.010750872 -407.89246 0 534100 -407.89246 -407.89246 -0.00013215328 -0.00011785816 -0.00017627246 -0.00010232924 -407.89246 0 534200 -407.89246 -407.89246 -6.7981997e-07 3.5539272e-05 -2.3490276e-05 -1.4088456e-05 -407.89246 0 534300 -407.89246 -407.89246 -2.0598612e-10 3.4933235e-09 2.1642092e-08 -2.5753374e-08 -407.89246 0 534371 -407.89246 -407.89246 -3.6227449e-09 -2.2022008e-09 -2.6458753e-09 -6.0201587e-09 -407.89246 0 Loop time of 1.64194 on 1 procs for 858 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 = -407.891833469 -407.892460765 -407.892460765 Force two-norm initial, final = 0.356551 6.78545e-12 Force max component initial, final = 0.339686 5.16352e-12 Final line search alpha, max atom move = 1 5.16352e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 84.42 Neigh | 0.035192 | 0.035192 | 0.035192 | 0.0 | 2.14 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 3.47 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1626 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 534371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534371 -407.8772 -407.8772 65.828906 -29.073672 15.971688 210.5887 -407.8772 0 534400 -407.87737 -407.87737 -11.925511 -36.739286 -0.35543917 1.3181934 -407.87737 0 534500 -407.87738 -407.87738 6.8384588 7.805069 8.3606136 4.3496939 -407.87738 0 534600 -407.87738 -407.87738 0.057558444 -0.21626123 0.73474688 -0.34581032 -407.87738 0 534700 -407.87738 -407.87738 0.016878743 0.033443954 -0.033753701 0.050945974 -407.87738 0 534800 -407.87738 -407.87738 0.0036171055 0.011138004 0.0082227673 -0.0085094544 -407.87738 0 534900 -407.87738 -407.87738 -4.2585083e-08 -6.4171209e-08 -5.277028e-09 -5.8307013e-08 -407.87738 0 534987 -407.87738 -407.87738 2.9953921e-08 4.094103e-08 1.8049287e-08 3.0871446e-08 -407.87738 0 Loop time of 0.998855 on 1 procs for 616 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 = -407.877200341 -407.877381976 -407.877381976 Force two-norm initial, final = 0.189698 5.2625e-11 Force max component initial, final = 0.180652 3.51244e-11 Final line search alpha, max atom move = 1 3.51244e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87263 | 0.87263 | 0.87263 | 0.0 | 87.36 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 1.88 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 3.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.07 Other | | 0.06828 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 534987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534987 -407.875 -407.875 10.375566 -3.9361382 1.9694213 33.093414 -407.875 0 535000 -407.875 -407.875 -6.2841067 -9.7429598 -2.8827589 -6.2266016 -407.875 0 535100 -407.875 -407.875 0.0044835453 -0.0043241438 0.0038346017 0.013940178 -407.875 0 535143 -407.875 -407.875 -0.018685461 0.044748303 -0.018681276 -0.082123411 -407.875 0 Loop time of 0.37238 on 1 procs for 156 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 = -407.874998255 -407.875002763 -407.875002763 Force two-norm initial, final = 0.0297049 8.23687e-05 Force max component initial, final = 0.028391 7.04539e-05 Final line search alpha, max atom move = 1 7.04539e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33424 | 0.33424 | 0.33424 | 0.0 | 89.76 Neigh | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.40 Comm | 0.0057003 | 0.0057003 | 0.0057003 | 0.0 | 1.53 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.05 Other | | 0.03072 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 535143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535143 -407.88485 -407.88485 -41.922247 20.831149 -11.815227 -134.78266 -407.88485 0 535149 -407.88527 -407.88527 59.44805 54.395981 81.382713 42.565457 -407.88527 0 Loop time of 0.0773871 on 1 procs for 6 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.884850574 -407.885266749 -407.885266749 Force two-norm initial, final = 0.122138 0.0944668 Force max component initial, final = 0.115632 0.0698159 Final line search alpha, max atom move = 1.0968e-06 7.65743e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056826 | 0.056826 | 0.056826 | 0.0 | 73.43 Neigh | 0.016404 | 0.016404 | 0.016404 | 0.0 | 21.20 Comm | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.04 Other | | 0.002885 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535149 -407.90762 -407.90762 -37.50054 97.658657 56.530854 -266.69113 -407.90762 0 535200 -407.90832 -407.90832 -0.72186886 3.6998519 1.0687736 -6.9342321 -407.90832 0 535300 -407.90835 -407.90835 0.069011095 0.39612886 -1.1117685 0.92267292 -407.90835 0 535400 -407.90835 -407.90835 0.0012654356 0.0087498353 -0.0024014093 -0.0025521194 -407.90835 0 535500 -407.90835 -407.90835 0.0024097243 0.0032223549 0.0019033683 0.0021034499 -407.90835 0 535600 -407.90835 -407.90835 7.2886331e-10 -5.8269194e-08 7.4919851e-08 -1.4464067e-08 -407.90835 0 535690 -407.90835 -407.90835 9.7385861e-09 1.5971554e-08 5.9833981e-09 7.2608062e-09 -407.90835 0 Loop time of 1.14575 on 1 procs for 541 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 = -407.907619266 -407.90835443 -407.90835443 Force two-norm initial, final = 0.266616 1.91902e-11 Force max component initial, final = 0.22878 1.36996e-11 Final line search alpha, max atom move = 1 1.36996e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90096 | 0.90096 | 0.90096 | 0.0 | 78.63 Neigh | 0.057975 | 0.057975 | 0.057975 | 0.0 | 5.06 Comm | 0.053686 | 0.053686 | 0.053686 | 0.0 | 4.69 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.1324 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535690 -407.94352 -407.94352 -152.18425 61.744745 -37.563248 -480.73425 -407.94352 0 535700 -407.94422 -407.94422 102.34997 108.65058 221.97411 -23.574765 -407.94422 0 535800 -407.94451 -407.94451 -7.1933403 -6.7663661 -7.6866446 -7.1270103 -407.94451 0 535900 -407.94451 -407.94451 -1.4389647 -0.25285181 -4.0088274 -0.055214853 -407.94451 0 536000 -407.94451 -407.94451 0.26402933 -0.16440866 0.92941431 0.027082346 -407.94451 0 536100 -407.94451 -407.94451 0.0016901865 -0.035002427 0.012957901 0.027115085 -407.94451 0 536159 -407.94451 -407.94451 2.5643071e-05 0.00016097275 7.7706169e-05 -0.0001617497 -407.94451 0 Loop time of 0.77566 on 1 procs for 469 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 = -407.943522736 -407.944510121 -407.944510121 Force two-norm initial, final = 0.43248 3.49997e-07 Force max component initial, final = 0.412364 1.38751e-07 Final line search alpha, max atom move = 1 1.38751e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61158 | 0.61158 | 0.61158 | 0.0 | 78.85 Neigh | 0.073822 | 0.073822 | 0.073822 | 0.0 | 9.52 Comm | 0.043809 | 0.043809 | 0.043809 | 0.0 | 5.65 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.04588 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 536159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536159 -407.99118 -407.99118 -199.45098 83.956814 -47.763004 -634.54675 -407.99118 0 536200 -407.99282 -407.99282 -19.047352 -11.381826 -49.538281 3.7780515 -407.99282 0 536300 -407.99294 -407.99294 -0.63467354 0.64260435 0.66968806 -3.216313 -407.99294 0 536400 -407.99294 -407.99294 -0.25422092 -0.75113196 -0.1804459 0.16891511 -407.99294 0 536500 -407.99294 -407.99294 0.0030586146 -0.4435182 0.044196282 0.40849776 -407.99294 0 536600 -407.99294 -407.99294 -0.01032475 -0.028639982 0.0389927 -0.041326968 -407.99294 0 536694 -407.99294 -407.99294 -2.392039e-05 -6.4931837e-05 -1.6417772e-05 9.5884369e-06 -407.99294 0 Loop time of 0.659834 on 1 procs for 535 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 = -407.991183153 -407.992939808 -407.992939808 Force two-norm initial, final = 0.571304 6.00058e-08 Force max component initial, final = 0.54421 5.56706e-08 Final line search alpha, max atom move = 1 5.56706e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55209 | 0.55209 | 0.55209 | 0.0 | 83.67 Neigh | 0.032963 | 0.032963 | 0.032963 | 0.0 | 5.00 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 2.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.08 Other | | 0.05459 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 536694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536694 -408.05185 -408.05185 -250.68964 90.152174 -57.953195 -784.26791 -408.05185 0 536700 -408.05368 -408.05368 198.34496 44.812973 411.00372 139.21818 -408.05368 0 536800 -408.05456 -408.05456 -0.80481206 -3.8446212 -3.0955137 4.5256987 -408.05456 0 536812 -408.05475 -408.05475 7.1441251 3.8740616 8.261364 9.2969497 -408.05475 0 Loop time of 0.346763 on 1 procs for 118 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.051847858 -408.054752533 -408.054752533 Force two-norm initial, final = 0.70472 0.0114855 Force max component initial, final = 0.672469 0.00797223 Final line search alpha, max atom move = 5.49363e-05 4.37965e-07 Iterations, force evaluations = 118 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2574 | 0.2574 | 0.2574 | 0.0 | 74.23 Neigh | 0.053753 | 0.053753 | 0.053753 | 0.0 | 15.50 Comm | 0.014337 | 0.014337 | 0.014337 | 0.0 | 4.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Other | | 0.02111 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536812 -408.12357 -408.12357 -280.18324 107.84936 -51.511272 -896.88782 -408.12357 0 536848 -408.12728 -408.12728 1.3209103 -19.877131 10.838452 13.001409 -408.12728 0 Loop time of 0.162266 on 1 procs for 36 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.123573285 -408.127275093 -408.127275093 Force two-norm initial, final = 0.807172 0.0296063 Force max component initial, final = 0.768823 0.017031 Final line search alpha, max atom move = 7.62939e-06 1.29936e-07 Iterations, force evaluations = 36 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1026 | 0.1026 | 0.1026 | 0.0 | 63.23 Neigh | 0.031969 | 0.031969 | 0.031969 | 0.0 | 19.70 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 13.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.04 Other | | 0.006135 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 536848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536848 -408.20457 -408.20457 -316.88045 86.927877 -47.265311 -990.3039 -408.20457 0 536900 -408.2108 -408.2108 121.22722 23.717892 194.45358 145.51019 -408.2108 0 537000 -408.2111 -408.2111 -3.2017421 -3.0114378 -5.9899137 -0.60387487 -408.2111 0 537100 -408.2111 -408.2111 -0.8018057 -0.54602028 -1.1527042 -0.70669262 -408.2111 0 537200 -408.2111 -408.2111 0.0048555861 -0.050970197 0.033746516 0.031790439 -408.2111 0 537300 -408.2111 -408.2111 -0.0035779893 -0.0034648771 -0.0034780576 -0.0037910331 -408.2111 0 537400 -408.2111 -408.2111 -0.00066998942 -0.0005884225 -0.00074384166 -0.0006777041 -408.2111 0 537500 -408.2111 -408.2111 -2.240259e-05 -1.4755425e-05 -3.0671842e-05 -2.1780501e-05 -408.2111 0 537532 -408.2111 -408.2111 1.028025e-05 9.8452619e-06 -4.2775289e-07 2.142324e-05 -408.2111 0 Loop time of 0.815427 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.204569986 -408.211104136 -408.211104136 Force two-norm initial, final = 0.891219 2.025e-08 Force max component initial, final = 0.848651 1.83607e-08 Final line search alpha, max atom move = 1 1.83607e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68328 | 0.68328 | 0.68328 | 0.0 | 83.79 Neigh | 0.042968 | 0.042968 | 0.042968 | 0.0 | 5.27 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 2.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.08 Other | | 0.06463 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 537532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537532 -408.29667 -408.29667 -344.81212 101.08627 -53.07147 -1082.4512 -408.29667 0 537600 -408.30264 -408.30264 5.4007269 24.815801 -25.749013 17.135393 -408.30264 0 537700 -408.30282 -408.30282 0.14354716 -0.62085197 0.17606735 0.87542612 -408.30282 0 537800 -408.30282 -408.30282 0.1071576 -0.032490509 0.29335219 0.060611115 -408.30282 0 537900 -408.30282 -408.30282 0.0022961119 -0.0033684771 0.0054872317 0.0047695812 -408.30282 0 538000 -408.30282 -408.30282 0.0060126398 0.012364407 0.00046816174 0.0052053509 -408.30282 0 538100 -408.30282 -408.30282 0.00014005336 0.00016511705 0.00012780873 0.00012723431 -408.30282 0 538200 -408.30282 -408.30282 2.2425679e-08 -3.827925e-08 -2.5953329e-07 3.6508958e-07 -408.30282 0 538274 -408.30282 -408.30282 -7.2813728e-08 -1.0574271e-07 -3.0969315e-08 -8.1729161e-08 -408.30282 0 Loop time of 1.19243 on 1 procs for 742 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 = -408.296671628 -408.302818628 -408.302818628 Force two-norm initial, final = 0.971579 1.19604e-10 Force max component initial, final = 0.927296 9.05356e-11 Final line search alpha, max atom move = 1 9.05356e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 84.19 Neigh | 0.050235 | 0.050235 | 0.050235 | 0.0 | 4.21 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 3.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.09932 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 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 : 538274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538274 -408.39278 -408.39278 -355.49379 81.667932 -32.893437 -1115.2559 -408.39278 0 538300 -408.39889 -408.39889 -14.487756 -16.647558 -23.258263 -3.5574487 -408.39889 0 538400 -408.39938 -408.39938 5.6764104 2.1597384 10.569071 4.3004216 -408.39938 0 538500 -408.39939 -408.39939 2.312626 1.3842961 3.5274276 2.0261543 -408.39939 0 538600 -408.39939 -408.39939 0.13302642 0.36301862 0.015945764 0.020114893 -408.39939 0 538700 -408.39939 -408.39939 -0.00014442211 -0.0022652729 -0.0066638824 0.0084958889 -408.39939 0 538786 -408.39939 -408.39939 -0.006266061 -0.012035258 0.0033162096 -0.010079134 -408.39939 0 Loop time of 0.627551 on 1 procs for 512 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.392781602 -408.399386758 -408.399386758 Force two-norm initial, final = 0.999479 1.41505e-05 Force max component initial, final = 0.955064 1.03007e-05 Final line search alpha, max atom move = 1 1.03007e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5139 | 0.5139 | 0.5139 | 0.0 | 81.89 Neigh | 0.045974 | 0.045974 | 0.045974 | 0.0 | 7.33 Comm | 0.018635 | 0.018635 | 0.018635 | 0.0 | 2.97 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.08 Other | | 0.04847 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 538786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538786 -408.49033 -408.49033 -354.08693 47.272147 -5.010181 -1104.5228 -408.49033 0 538800 -408.49525 -408.49525 156.8569 192.5496 332.22638 -54.205267 -408.49525 0 538900 -408.49624 -408.49624 -6.8197412 -16.879836 -34.226972 30.647584 -408.49624 0 539000 -408.49625 -408.49625 1.3180336 2.448477 1.7637841 -0.25816036 -408.49625 0 539100 -408.49625 -408.49625 1.0292947 1.8854514 1.0858385 0.11659413 -408.49625 0 539200 -408.49625 -408.49625 -1.0146699 -0.58485362 -1.4573993 -1.0017568 -408.49625 0 539300 -408.49625 -408.49625 0.022307592 0.081760267 -0.11711251 0.10227502 -408.49625 0 539365 -408.49625 -408.49625 0.015453889 0.016817047 0.0059788212 0.023565798 -408.49625 0 Loop time of 0.825059 on 1 procs for 579 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 = -408.490334008 -408.496246351 -408.496246351 Force two-norm initial, final = 0.988026 2.54032e-05 Force max component initial, final = 0.945543 2.01781e-05 Final line search alpha, max atom move = 1 2.01781e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69692 | 0.69692 | 0.69692 | 0.0 | 84.47 Neigh | 0.032345 | 0.032345 | 0.032345 | 0.0 | 3.92 Comm | 0.031707 | 0.031707 | 0.031707 | 0.0 | 3.84 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.07 Other | | 0.0634 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 539365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539365 -408.58215 -408.58215 -328.5648 -1.5023215 35.180837 -1019.3729 -408.58215 0 539400 -408.58695 -408.58695 -25.195315 -30.1714 5.1311488 -50.545692 -408.58695 0 539500 -408.58725 -408.58725 -2.2102226 -3.2938889 2.6178921 -5.9546711 -408.58725 0 539600 -408.58726 -408.58726 -0.47758172 -0.17623204 0.078092786 -1.3346059 -408.58726 0 539700 -408.58726 -408.58726 -0.64942766 -0.33676404 -0.59861118 -1.0129078 -408.58726 0 539800 -408.58726 -408.58726 0.077433356 0.72756415 -0.38221774 -0.11304634 -408.58726 0 539900 -408.58726 -408.58726 -0.057323505 -0.055993713 -0.062461787 -0.053515016 -408.58726 0 539963 -408.58726 -408.58726 0.0034829465 0.0022853256 0.0048845002 0.0032790136 -408.58726 0 Loop time of 0.845837 on 1 procs for 598 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 = -408.582150119 -408.587258301 -408.587258301 Force two-norm initial, final = 0.91234 5.96448e-06 Force max component initial, final = 0.872363 4.17871e-06 Final line search alpha, max atom move = 1 4.17871e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70426 | 0.70426 | 0.70426 | 0.0 | 83.26 Neigh | 0.057309 | 0.057309 | 0.057309 | 0.0 | 6.78 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 2.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.07 Other | | 0.06042 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 539963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539963 -408.66174 -408.66174 -280.5308 -63.863424 86.946516 -864.67548 -408.66174 0 539965 -408.66229 -408.66229 246.61846 309.0484 372.37456 58.432419 -408.66229 0 Loop time of 0.025912 on 1 procs for 2 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.661743641 -408.662293137 -408.662293137 Force two-norm initial, final = 0.779587 0.474809 Force max component initial, final = 0.73976 0.318447 Final line search alpha, max atom move = 2.77966e-08 8.85174e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022094 | 0.022094 | 0.022094 | 0.0 | 85.27 Neigh | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 3.66 Comm | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002132 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 539965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539965 -408.71365 -408.71365 52.43934 185.36855 502.50343 -530.55396 -408.71365 0 540000 -408.72433 -408.72433 203.63025 236.38777 167.71439 206.78858 -408.72433 0 540100 -408.7249 -408.7249 -7.8796298 -28.843482 7.76973 -2.5651371 -408.7249 0 540200 -408.72491 -408.72491 0.30049334 0.84711384 -0.81162342 0.8659896 -408.72491 0 540300 -408.72491 -408.72491 0.16759214 0.54729955 -0.25458707 0.21006394 -408.72491 0 540400 -408.72492 -408.72492 -0.03850768 -1.2186243 1.3130908 -0.20998959 -408.72492 0 540500 -408.72492 -408.72492 -0.00033901559 -0.0006142604 -2.103314e-06 -0.00040068306 -408.72492 0 540600 -408.72492 -408.72492 -8.2296631e-09 3.7797579e-07 -6.0321864e-07 2.0055386e-07 -408.72492 0 540645 -408.72492 -408.72492 2.1701569e-08 1.9060464e-08 2.6680034e-08 1.9364208e-08 -408.72492 0 Loop time of 1.29125 on 1 procs for 680 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 = -408.713654423 -408.724915106 -408.724915106 Force two-norm initial, final = 0.750804 5.98979e-11 Force max component initial, final = 0.453736 2.28119e-11 Final line search alpha, max atom move = 1 2.28119e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 82.04 Neigh | 0.042 | 0.042 | 0.042 | 0.0 | 3.25 Comm | 0.03726 | 0.03726 | 0.03726 | 0.0 | 2.89 Output | 0.012392 | 0.012392 | 0.012392 | 0.0 | 0.96 Modify | 0.017375 | 0.017375 | 0.017375 | 0.0 | 1.35 Other | | 0.1229 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 540645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540645 -408.75799 -408.75799 -119.95217 -199.29926 209.33329 -369.89054 -408.75799 0 540700 -408.75929 -408.75929 3.5712644 -6.7696728 19.867676 -2.3842095 -408.75929 0 540800 -408.7593 -408.7593 -0.073594734 0.077440805 -0.21386755 -0.084357459 -408.7593 0 540900 -408.7593 -408.7593 0.07052243 -0.043638603 0.19251708 0.062688815 -408.7593 0 541000 -408.7593 -408.7593 -0.097543534 -0.19634695 -0.14904392 0.052760269 -408.7593 0 541100 -408.7593 -408.7593 -0.00028600389 -0.0036674144 -0.0060427594 0.0088521621 -408.7593 0 541105 -408.7593 -408.7593 0.00077782771 0.00082435298 0.0007413341 0.00076779606 -408.7593 0 Loop time of 0.810513 on 1 procs for 460 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 = -408.75799431 -408.759303854 -408.759303854 Force two-norm initial, final = 0.414264 2.28573e-06 Force max component initial, final = 0.316325 7.04982e-07 Final line search alpha, max atom move = 1 7.04982e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6723 | 0.6723 | 0.6723 | 0.0 | 82.95 Neigh | 0.022145 | 0.022145 | 0.022145 | 0.0 | 2.73 Comm | 0.043697 | 0.043697 | 0.043697 | 0.0 | 5.39 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.07166 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 541105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541105 -408.76897 -408.76897 -36.713445 -270.10355 260.65797 -100.69476 -408.76897 0 541145 -408.76946 -408.76946 6.9419583 10.031999 7.3369472 3.456929 -408.76946 0 Loop time of 0.0864398 on 1 procs for 40 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.768972687 -408.769459208 -408.769459208 Force two-norm initial, final = 0.333573 0.0114395 Force max component initial, final = 0.230967 0.00858001 Final line search alpha, max atom move = 6.10352e-05 5.23682e-07 Iterations, force evaluations = 40 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066803 | 0.066803 | 0.066803 | 0.0 | 77.28 Neigh | 0.009712 | 0.009712 | 0.009712 | 0.0 | 11.24 Comm | 0.0027564 | 0.0027564 | 0.0027564 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.07 Other | | 0.007105 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 541145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541145 -408.75684 -408.75684 50.89117 -300.22416 306.90572 145.99195 -408.75684 0 541153 -408.75691 -408.75691 1.3317749 -51.234943 47.95737 7.2728977 -408.75691 0 Loop time of 0.0470619 on 1 procs for 8 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.756839064 -408.756913152 -408.756913152 Force two-norm initial, final = 0.389852 0.0722475 Force max component initial, final = 0.262428 0.0438218 Final line search alpha, max atom move = 1.741e-06 7.62939e-08 Iterations, force evaluations = 8 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041442 | 0.041442 | 0.041442 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.004261 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541153 -408.72544 -408.72544 116.39125 -385.36606 373.21549 361.32433 -408.72544 0 541200 -408.72658 -408.72658 9.172822 6.6146157 20.826482 0.077368446 -408.72658 0 541300 -408.72663 -408.72663 -0.32101786 -0.061347056 -0.049276384 -0.85243013 -408.72663 0 541400 -408.72663 -408.72663 1.1308347 1.0748568 1.5508814 0.76676594 -408.72663 0 541500 -408.72663 -408.72663 0.027192678 0.094851985 0.035550996 -0.048824947 -408.72663 0 541600 -408.72663 -408.72663 -0.0069508999 -0.0071243592 -0.0072561521 -0.0064721886 -408.72663 0 541700 -408.72663 -408.72663 -8.2263579e-05 -8.6439175e-05 -8.6479833e-05 -7.387173e-05 -408.72663 0 541800 -408.72663 -408.72663 -1.7688916e-06 -2.3656375e-06 -3.6443496e-06 7.0331226e-07 -408.72663 0 541845 -408.72663 -408.72663 4.9764684e-08 -4.1584118e-07 2.1785309e-07 3.4728215e-07 -408.72663 0 Loop time of 1.34531 on 1 procs for 692 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 = -408.72543958 -408.726628203 -408.726628203 Force two-norm initial, final = 0.568899 5.04189e-10 Force max component initial, final = 0.329529 3.55749e-10 Final line search alpha, max atom move = 1 3.55749e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 85.78 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 2.29 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 1.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.1336 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 541845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541845 -408.68531 -408.68531 151.06301 -327.6213 315.504 465.30632 -408.68531 0 541900 -408.68636 -408.68636 22.841929 25.264174 39.853026 3.408588 -408.68636 0 542000 -408.68639 -408.68639 -0.93559151 -1.2620747 -0.64563389 -0.89906593 -408.68639 0 542100 -408.68639 -408.68639 -0.025292442 -0.035148976 -0.059446416 0.018718067 -408.68639 0 542200 -408.68639 -408.68639 0.037041359 0.032775187 0.04085465 0.03749424 -408.68639 0 542300 -408.68639 -408.68639 -3.762418e-05 -3.5890575e-05 -3.7650336e-05 -3.9331631e-05 -408.68639 0 542400 -408.68639 -408.68639 -3.7451155e-07 -1.600444e-08 -1.593845e-06 4.8631478e-07 -408.68639 0 542500 -408.68639 -408.68639 4.6044305e-09 2.3951516e-10 3.6280409e-09 9.9457356e-09 -408.68639 0 542512 -408.68639 -408.68639 9.203114e-10 4.5540777e-10 1.3224001e-09 9.8312633e-10 -408.68639 0 Loop time of 0.827237 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.685305541 -408.686385957 -408.686385957 Force two-norm initial, final = 0.570333 2.67761e-12 Force max component initial, final = 0.397921 1.13079e-12 Final line search alpha, max atom move = 1 1.13079e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70038 | 0.70038 | 0.70038 | 0.0 | 84.66 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 4.02 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 2.91 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.08 Other | | 0.06864 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 542512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542512 -408.64123 -408.64123 165.85835 -303.76464 292.7481 508.59159 -408.64123 0 542535 -408.64236 -408.64236 -177.32685 -133.00659 -233.93354 -165.04043 -408.64236 0 Loop time of 0.0530879 on 1 procs for 23 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.641226828 -408.642359159 -408.642359159 Force two-norm initial, final = 0.581809 0.270653 Force max component initial, final = 0.434987 0.200077 Final line search alpha, max atom move = 1.74112e-07 3.48357e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041913 | 0.041913 | 0.041913 | 0.0 | 78.95 Neigh | 0.0053561 | 0.0053561 | 0.0053561 | 0.0 | 10.09 Comm | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.00408 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 542535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542535 -408.5979 -408.5979 -11.219977 -399.45169 21.850873 343.94088 -408.5979 0 542541 -408.59862 -408.59862 -166.10794 -252.73618 158.72402 -404.31165 -408.59862 0 Loop time of 0.0355639 on 1 procs for 6 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 = -408.597898581 -408.59861929 -408.59861929 Force two-norm initial, final = 0.469323 0.432851 Force max component initial, final = 0.341729 0.345784 Final line search alpha, max atom move = 4.30737e-08 1.48942e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028455 | 0.028455 | 0.028455 | 0.0 | 80.01 Neigh | 0.0034072 | 0.0034072 | 0.0034072 | 0.0 | 9.58 Comm | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002585 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 542541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542541 -408.55853 -408.55853 -14.394898 -469.6451 373.04436 53.416046 -408.55853 0 542600 -408.56133 -408.56133 -37.495847 -57.714898 58.108492 -112.88114 -408.56133 0 542700 -408.5615 -408.5615 0.93135417 -1.7492231 2.3325085 2.2107771 -408.5615 0 542800 -408.5615 -408.5615 -1.2988381 2.0896128 -3.2613322 -2.7247948 -408.5615 0 542900 -408.5615 -408.5615 0.093620578 0.084946175 0.075905079 0.12001048 -408.5615 0 543000 -408.5615 -408.5615 0.0020174335 0.0044937606 -0.0047263307 0.0062848707 -408.5615 0 543100 -408.5615 -408.5615 -1.3464083e-05 -0.00033147272 8.4388701e-05 0.00020669176 -408.5615 0 543102 -408.5615 -408.5615 0.00053409138 0.0025404399 0.0013547553 -0.0022929212 -408.5615 0 Loop time of 0.798507 on 1 procs for 561 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.558530948 -408.56150033 -408.56150033 Force two-norm initial, final = 0.538817 3.17718e-06 Force max component initial, final = 0.401826 2.17423e-06 Final line search alpha, max atom move = 1 2.17423e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68099 | 0.68099 | 0.68099 | 0.0 | 85.28 Neigh | 0.039138 | 0.039138 | 0.039138 | 0.0 | 4.90 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 2.54 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.08 Other | | 0.05736 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 543102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543102 -408.5315 -408.5315 115.20827 -157.79074 155.01099 348.40457 -408.5315 0 543200 -408.53205 -408.53205 -0.68209791 1.7047956 0.37377698 -4.1248664 -408.53205 0 543300 -408.53206 -408.53206 -0.75523167 -0.62478847 -0.7638239 -0.87708265 -408.53206 0 543400 -408.53206 -408.53206 -0.31895344 -0.13234018 -0.3304819 -0.49403823 -408.53206 0 543500 -408.53206 -408.53206 -0.017909961 0.014387145 -0.059024534 -0.0090924932 -408.53206 0 543600 -408.53206 -408.53206 -1.1767569e-05 -5.3295552e-05 8.4755582e-05 -6.6762736e-05 -408.53206 0 543659 -408.53206 -408.53206 2.2425642e-06 3.2991561e-06 1.2503149e-06 2.1782216e-06 -408.53206 0 Loop time of 0.853605 on 1 procs for 557 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 = -408.531497013 -408.532056567 -408.532056567 Force two-norm initial, final = 0.364782 3.92639e-09 Force max component initial, final = 0.298096 2.8234e-09 Final line search alpha, max atom move = 1 2.8234e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 83.46 Neigh | 0.030753 | 0.030753 | 0.030753 | 0.0 | 3.60 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 2.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.07 Other | | 0.09065 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 543659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543659 -408.513 -408.513 73.061588 -100.27449 95.397117 224.06213 -408.513 0 543700 -408.51322 -408.51322 4.8043251 5.7875761 2.5174225 6.1079766 -408.51322 0 543800 -408.51323 -408.51323 -0.57936929 -0.21728731 -1.0561156 -0.46470497 -408.51323 0 543900 -408.51323 -408.51323 -0.33828779 -0.90876796 0.062357823 -0.16845325 -408.51323 0 544000 -408.51323 -408.51323 -0.13862392 -0.12924965 -0.37882954 0.09220743 -408.51323 0 544100 -408.51323 -408.51323 0.036188696 0.034362256 0.050163799 0.024040035 -408.51323 0 544200 -408.51323 -408.51323 4.4834819e-05 9.5368249e-05 -0.00015433585 0.00019347206 -408.51323 0 544300 -408.51323 -408.51323 -2.0898415e-06 -5.1786192e-06 -1.719091e-05 1.6100005e-05 -408.51323 0 544400 -408.51323 -408.51323 -1.3078016e-08 -5.3499972e-08 -4.5978233e-08 6.0244156e-08 -408.51323 0 544431 -408.51323 -408.51323 1.1271577e-07 1.0988354e-07 8.129247e-08 1.4697131e-07 -408.51323 0 Loop time of 1.0859 on 1 procs for 772 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 = -408.512996817 -408.513231211 -408.513231211 Force two-norm initial, final = 0.233018 1.72071e-10 Force max component initial, final = 0.191726 1.25756e-10 Final line search alpha, max atom move = 1 1.25756e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95227 | 0.95227 | 0.95227 | 0.0 | 87.69 Neigh | 0.014646 | 0.014646 | 0.014646 | 0.0 | 1.35 Comm | 0.03359 | 0.03359 | 0.03359 | 0.0 | 3.09 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.08448 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 544431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544431 -408.50533 -408.50533 31.171792 -38.755698 39.805572 92.4655 -408.50533 0 544500 -408.50537 -408.50537 0.54373328 0.51283001 0.30272251 0.81564732 -408.50537 0 544600 -408.50537 -408.50537 -0.0039855081 0.030508485 -0.0089739895 -0.03349102 -408.50537 0 544700 -408.50537 -408.50537 -0.0058103947 -0.0046696624 -0.0087109828 -0.0040505389 -408.50537 0 544800 -408.50537 -408.50537 -1.8661591e-07 -3.9361234e-06 -7.0099274e-06 1.0386203e-05 -408.50537 0 544864 -408.50537 -408.50537 -4.9303907e-10 2.0481994e-10 -9.8566936e-09 8.1727564e-09 -408.50537 0 Loop time of 0.516588 on 1 procs for 433 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 = -408.505328369 -408.50536816 -408.50536816 Force two-norm initial, final = 0.0954504 1.62362e-11 Force max component initial, final = 0.0791261 8.43483e-12 Final line search alpha, max atom move = 1 8.43483e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44943 | 0.44943 | 0.44943 | 0.0 | 87.00 Neigh | 0.014437 | 0.014437 | 0.014437 | 0.0 | 2.79 Comm | 0.013093 | 0.013093 | 0.013093 | 0.0 | 2.53 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.08 Other | | 0.03916 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 544864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544864 -408.50965 -408.50965 -16.939211 16.410306 -18.275336 -48.952602 -408.50965 0 544900 -408.50966 -408.50966 -0.99591009 0.83688367 1.1432762 -4.9678902 -408.50966 0 545000 -408.50966 -408.50966 -0.11192617 -0.075702453 -0.22108393 -0.038992134 -408.50966 0 545100 -408.50966 -408.50966 0.012020472 0.014612448 0.0042305656 0.017218401 -408.50966 0 545200 -408.50966 -408.50966 0.00084983058 0.0018590228 0.0010238638 -0.00033339487 -408.50966 0 545300 -408.50966 -408.50966 1.9933646e-07 2.0863454e-07 1.5697079e-07 2.3240404e-07 -408.50966 0 545400 -408.50966 -408.50966 -1.2646346e-08 -1.1674589e-08 -6.3534276e-09 -1.9911021e-08 -408.50966 0 545424 -408.50966 -408.50966 3.7629056e-09 2.0561302e-09 7.3121227e-09 1.9204638e-09 -408.50966 0 Loop time of 0.902822 on 1 procs for 560 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 = -408.509646721 -408.509656961 -408.509656961 Force two-norm initial, final = 0.0483767 7.71901e-12 Force max component initial, final = 0.0418916 6.25736e-12 Final line search alpha, max atom move = 1 6.25736e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77241 | 0.77241 | 0.77241 | 0.0 | 85.56 Neigh | 0.0043418 | 0.0043418 | 0.0043418 | 0.0 | 0.48 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 3.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.06 Other | | 0.09146 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 545424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545424 -408.52556 -408.52556 -62.482127 78.444872 -75.802537 -190.08871 -408.52556 0 545500 -408.52572 -408.52572 8.9868789 0.35026433 11.116346 15.494027 -408.52572 0 545600 -408.52572 -408.52572 -0.36565479 -0.23889768 -0.50035444 -0.35771225 -408.52572 0 545700 -408.52572 -408.52572 0.071272095 0.001855465 0.19173551 0.020225305 -408.52572 0 545800 -408.52572 -408.52572 0.0004085244 0.10151646 -0.064402599 -0.035888284 -408.52572 0 545888 -408.52572 -408.52572 -0.00070907735 -0.0012827179 -0.0010485997 0.00020408553 -408.52572 0 Loop time of 0.950432 on 1 procs for 464 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 = -408.525564357 -408.525721816 -408.525721816 Force two-norm initial, final = 0.193354 1.43597e-06 Force max component initial, final = 0.162668 1.09755e-06 Final line search alpha, max atom move = 1 1.09755e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8267 | 0.8267 | 0.8267 | 0.0 | 86.98 Neigh | 0.036205 | 0.036205 | 0.036205 | 0.0 | 3.81 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 1.63 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.07153 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 545888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545888 -408.5515 -408.5515 -98.979326 135.27427 -130.03962 -302.17262 -408.5515 0 545900 -408.55183 -408.55183 -63.784595 6.1220238 -65.339461 -132.13635 -408.55183 0 546000 -408.55193 -408.55193 -2.5514967 -2.0090791 -3.4512883 -2.1941228 -408.55193 0 546100 -408.55193 -408.55193 -0.024526288 0.7608503 -0.55510021 -0.27932895 -408.55193 0 546200 -408.55193 -408.55193 -0.21502285 -0.29644616 -0.047231903 -0.30139049 -408.55193 0 546300 -408.55193 -408.55193 -0.000866739 0.00031997456 -0.0031459034 0.0002257118 -408.55193 0 546352 -408.55193 -408.55193 -0.00040690831 -0.0014931119 -0.0013107716 0.0015831586 -408.55193 0 Loop time of 0.694702 on 1 procs for 464 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 = -408.551499548 -408.551931729 -408.551931729 Force two-norm initial, final = 0.314346 2.76941e-06 Force max component initial, final = 0.258569 1.35479e-06 Final line search alpha, max atom move = 1 1.35479e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59259 | 0.59259 | 0.59259 | 0.0 | 85.30 Neigh | 0.032186 | 0.032186 | 0.032186 | 0.0 | 4.63 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 2.33 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.05317 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 546352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546352 -408.58666 -408.58666 -133.10544 184.94073 -181.34714 -402.90992 -408.58666 0 546400 -408.58739 -408.58739 -21.495651 -35.09067 -9.2229671 -20.173317 -408.58739 0 546500 -408.58744 -408.58744 3.0649925 -0.76663491 5.9337859 4.0278266 -408.58744 0 546600 -408.58744 -408.58744 -0.18388268 -1.2081728 0.68116233 -0.024637623 -408.58744 0 546700 -408.58744 -408.58744 0.18371574 -0.14507014 0.48456096 0.2116564 -408.58744 0 546800 -408.58744 -408.58744 -0.040663043 -0.046061056 -0.031391688 -0.044536385 -408.58744 0 546900 -408.58744 -408.58744 -0.00036287532 0.0033897943 -0.0028444334 -0.0016339868 -408.58744 0 546973 -408.58744 -408.58744 6.8934231e-05 -0.00058683591 0.00021869314 0.00057494546 -408.58744 0 Loop time of 1.07187 on 1 procs for 621 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 = -408.586659283 -408.587441206 -408.587441206 Force two-norm initial, final = 0.423147 1.52021e-06 Force max component initial, final = 0.344741 5.01976e-07 Final line search alpha, max atom move = 1 5.01976e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92386 | 0.92386 | 0.92386 | 0.0 | 86.19 Neigh | 0.06154 | 0.06154 | 0.06154 | 0.0 | 5.74 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 2.05 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.06373 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 546973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546973 -408.62806 -408.62806 -153.40462 237.47174 -226.20851 -471.47708 -408.62806 0 547000 -408.62903 -408.62903 0.97354615 -42.829122 21.016265 24.733496 -408.62903 0 547100 -408.62914 -408.62914 9.965185 10.499957 9.6127113 9.7828862 -408.62914 0 547200 -408.62915 -408.62915 0.26082685 4.0592239 -1.4321086 -1.8446348 -408.62915 0 547300 -408.62915 -408.62915 0.044363986 0.076563071 0.096880413 -0.040351528 -408.62915 0 547400 -408.62915 -408.62915 -0.0076081591 -0.011857317 -0.0022901148 -0.0086770456 -408.62915 0 547500 -408.62915 -408.62915 -3.7175752e-05 1.7901128e-05 3.8981637e-05 -0.00016841002 -408.62915 0 547526 -408.62915 -408.62915 -7.8103646e-05 -2.5761668e-05 -1.960077e-05 -0.0001889485 -408.62915 0 Loop time of 0.827732 on 1 procs for 553 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 = -408.628055457 -408.629148588 -408.629148588 Force two-norm initial, final = 0.506747 1.64603e-07 Force max component initial, final = 0.403364 1.61668e-07 Final line search alpha, max atom move = 1 1.61668e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69491 | 0.69491 | 0.69491 | 0.0 | 83.95 Neigh | 0.056164 | 0.056164 | 0.056164 | 0.0 | 6.79 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 2.48 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.07 Other | | 0.05546 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 547526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547526 -408.673 -408.673 -165.28555 272.51474 -266.86933 -501.50207 -408.673 0 547600 -408.67424 -408.67424 -1.5121684 -3.7750393 -1.7873341 1.0258681 -408.67424 0 547700 -408.67426 -408.67426 -2.8821525 -3.33773 -2.5833138 -2.7254136 -408.67426 0 547800 -408.67426 -408.67426 -0.612413 0.13738584 0.0042734095 -1.9788982 -408.67426 0 547900 -408.67426 -408.67426 0.50313021 -0.31840016 -0.08028306 1.9080738 -408.67426 0 548000 -408.67426 -408.67426 0.020945114 -0.074567547 0.2174629 -0.080060017 -408.67426 0 548100 -408.67426 -408.67426 0.11679872 0.12397967 0.11500827 0.11140823 -408.67426 0 548200 -408.67426 -408.67426 -0.015868761 -0.080143341 0.021599109 0.010937949 -408.67426 0 548300 -408.67426 -408.67426 -3.8448568e-05 0.00099997975 -0.00075281135 -0.0003625141 -408.67426 0 548370 -408.67426 -408.67426 -4.8988887e-05 -5.5369204e-05 -4.9593171e-05 -4.2004285e-05 -408.67426 0 Loop time of 1.19341 on 1 procs for 844 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 = -408.672999184 -408.67425707 -408.67425707 Force two-norm initial, final = 0.554941 7.38526e-08 Force max component initial, final = 0.428997 4.73452e-08 Final line search alpha, max atom move = 1 4.73452e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 86.96 Neigh | 0.031564 | 0.031564 | 0.031564 | 0.0 | 2.64 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 2.33 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.09519 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 548370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548370 -408.71567 -408.71567 -153.26621 305.19108 -293.78714 -471.20255 -408.71567 0 548400 -408.71672 -408.71672 39.368269 41.225416 47.362991 29.5164 -408.71672 0 548500 -408.71682 -408.71682 -5.930265 -16.596716 12.572962 -13.767041 -408.71682 0 548600 -408.71682 -408.71682 0.10070074 0.12957804 0.19446039 -0.02193621 -408.71682 0 548700 -408.71682 -408.71682 0.0048122224 0.071042307 0.0029083868 -0.059514027 -408.71682 0 548800 -408.71682 -408.71682 -5.5422257e-05 -4.720941e-05 -7.0448371e-05 -4.860899e-05 -408.71682 0 548900 -408.71682 -408.71682 4.0929657e-10 5.830511e-09 3.5253642e-10 -4.9551577e-09 -408.71682 0 548944 -408.71682 -408.71682 4.8295235e-09 6.7506568e-09 6.2704084e-10 7.1108729e-09 -408.71682 0 Loop time of 0.657331 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.715671977 -408.716822368 -408.716822368 Force two-norm initial, final = 0.556288 9.05203e-12 Force max component initial, final = 0.403024 6.08269e-12 Final line search alpha, max atom move = 1 6.08269e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 84.50 Neigh | 0.030553 | 0.030553 | 0.030553 | 0.0 | 4.65 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 2.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.08 Other | | 0.05165 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 548944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548944 -408.74988 -408.74988 -119.53809 322.37326 -305.72629 -375.26126 -408.74988 0 549000 -408.75064 -408.75064 -4.618577 -8.593072 -9.7550486 4.4923896 -408.75064 0 549100 -408.75065 -408.75065 0.30502103 -0.76190539 -0.42310792 2.1000764 -408.75065 0 549200 -408.75065 -408.75065 0.21907263 0.077718442 0.21400106 0.36549839 -408.75065 0 549300 -408.75065 -408.75065 0.0042500376 -0.043315487 -0.071599707 0.12766531 -408.75065 0 549400 -408.75065 -408.75065 -0.0027505812 -0.0035948844 -0.0021037803 -0.002553079 -408.75065 0 549500 -408.75065 -408.75065 -0.0001379156 -0.00016088834 -0.0001507962 -0.00010206225 -408.75065 0 549587 -408.75065 -408.75065 3.658952e-05 2.1160578e-05 5.234985e-05 3.6258132e-05 -408.75065 0 Loop time of 0.975043 on 1 procs for 643 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.749880049 -408.750654948 -408.750654948 Force two-norm initial, final = 0.507538 5.75727e-08 Force max component initial, final = 0.320925 4.47757e-08 Final line search alpha, max atom move = 1 4.47757e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84273 | 0.84273 | 0.84273 | 0.0 | 86.43 Neigh | 0.02968 | 0.02968 | 0.02968 | 0.0 | 3.04 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 2.46 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Other | | 0.07778 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549587 -408.76976 -408.76976 -68.686333 310.77059 -302.79079 -214.0388 -408.76976 0 549600 -408.77002 -408.77002 0.83735418 -4.3426656 1.8875195 4.9672087 -408.77002 0 549700 -408.77006 -408.77006 -0.19450009 -0.71075154 -0.24858746 0.37583872 -408.77006 0 549800 -408.77006 -408.77006 0.25206843 0.193943 0.29690168 0.2653606 -408.77006 0 549900 -408.77006 -408.77006 0.0052872335 0.013878361 0.0036369386 -0.0016535988 -408.77006 0 550000 -408.77006 -408.77006 4.5101735e-07 -1.4782457e-05 2.3163851e-06 1.3819123e-05 -408.77006 0 550100 -408.77006 -408.77006 1.3512709e-09 3.3827688e-09 3.1224147e-09 -2.4513707e-09 -408.77006 0 550124 -408.77006 -408.77006 2.7271048e-09 3.1065881e-10 5.8353556e-09 2.0353001e-09 -408.77006 0 Loop time of 0.790807 on 1 procs for 537 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.769759474 -408.770060063 -408.770060063 Force two-norm initial, final = 0.417734 5.83164e-12 Force max component initial, final = 0.265748 4.99092e-12 Final line search alpha, max atom move = 1 4.99092e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6932 | 0.6932 | 0.6932 | 0.0 | 87.66 Neigh | 0.011115 | 0.011115 | 0.011115 | 0.0 | 1.41 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 2.55 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.0656 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550124 -408.76847 -408.76847 6.9777088 284.63685 -278.57684 14.873123 -408.76847 0 550200 -408.76853 -408.76853 0.05576398 0.01939638 0.19198686 -0.044091302 -408.76853 0 550207 -408.76853 -408.76853 -0.019422198 -0.01950348 -0.019526557 -0.019236557 -408.76853 0 Loop time of 0.11003 on 1 procs for 83 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 = -408.768468964 -408.768529162 -408.768529162 Force two-norm initial, final = 0.340823 3.50151e-05 Force max component initial, final = 0.243387 1.67009e-05 Final line search alpha, max atom move = 1 1.67009e-05 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097016 | 0.097016 | 0.097016 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030107 | 0.0030107 | 0.0030107 | 0.0 | 2.74 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.09 Other | | 0.009881 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550207 -408.74189 -408.74189 97.675702 233.03356 -236.31176 296.3053 -408.74189 0 550300 -408.74234 -408.74234 -1.4766107 0.97383043 -6.5797965 1.1761339 -408.74234 0 550400 -408.74234 -408.74234 -0.28500113 1.0180349 0.48645101 -2.3594893 -408.74234 0 550500 -408.74234 -408.74234 0.28769794 -0.17394764 0.35171385 0.68532762 -408.74234 0 550600 -408.74234 -408.74234 -0.00014600516 0.0059029134 0.02238268 -0.028723609 -408.74234 0 550700 -408.74234 -408.74234 9.6863571e-05 0.00012178093 0.00010463699 6.4172799e-05 -408.74234 0 550734 -408.74234 -408.74234 8.54511e-06 -6.4686069e-06 1.0460061e-05 2.1643876e-05 -408.74234 0 Loop time of 0.86988 on 1 procs for 527 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 = -408.741889217 -408.742340957 -408.742340957 Force two-norm initial, final = 0.388716 2.98114e-08 Force max component initial, final = 0.253366 1.8506e-08 Final line search alpha, max atom move = 1 1.8506e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73335 | 0.73335 | 0.73335 | 0.0 | 84.30 Neigh | 0.025861 | 0.025861 | 0.025861 | 0.0 | 2.97 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 3.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.07 Other | | 0.08238 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 550734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550734 -408.68921 -408.68921 195.26522 171.46713 -179.07848 593.40702 -408.68921 0 550800 -408.69082 -408.69082 -2.8454119 -2.7387085 7.6209268 -13.418454 -408.69082 0 550900 -408.69085 -408.69085 -1.0834685 -3.4295248 -5.8532723 6.0323917 -408.69085 0 551000 -408.69085 -408.69085 0.096389914 0.84868781 0.3217405 -0.88125857 -408.69085 0 551100 -408.69085 -408.69085 -0.0046634758 0.027499551 0.010643344 -0.052133322 -408.69085 0 551200 -408.69085 -408.69085 -8.1058065e-05 -6.2104111e-05 -0.00011293092 -6.8139162e-05 -408.69085 0 551300 -408.69085 -408.69085 3.227105e-06 -5.4147531e-06 1.438586e-05 7.102083e-07 -408.69085 0 551376 -408.69085 -408.69085 6.5239784e-09 6.7571256e-09 5.4097939e-09 7.4050159e-09 -408.69085 0 Loop time of 1.62669 on 1 procs for 642 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 = -408.689209616 -408.690852869 -408.690852869 Force two-norm initial, final = 0.572486 1.11398e-11 Force max component initial, final = 0.507449 6.33147e-12 Final line search alpha, max atom move = 1 6.33147e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 82.19 Neigh | 0.072268 | 0.072268 | 0.072268 | 0.0 | 4.44 Comm | 0.079728 | 0.079728 | 0.079728 | 0.0 | 4.90 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.04 Other | | 0.1369 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 551376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551376 -408.61491 -408.61491 279.29789 93.740243 -116.50612 860.65954 -408.61491 0 551400 -408.6179 -408.6179 -60.559659 -49.76843 -35.731718 -96.178829 -408.6179 0 551500 -408.61826 -408.61826 12.504102 23.066768 -8.3664505 22.811987 -408.61826 0 551600 -408.61826 -408.61826 -1.0271225 -1.0568031 -1.1761827 -0.84838157 -408.61826 0 551700 -408.61826 -408.61826 -0.20263001 -0.16898042 -0.18026397 -0.25864564 -408.61826 0 551800 -408.61826 -408.61826 -0.00066774085 0.00095527975 0.0028223252 -0.0057808275 -408.61826 0 551900 -408.61826 -408.61826 -1.1842106e-05 9.6657986e-07 2.7315642e-05 -6.380854e-05 -408.61826 0 552000 -408.61826 -408.61826 -2.6490239e-08 -1.3210552e-07 -2.1534953e-07 2.6798434e-07 -408.61826 0 552078 -408.61826 -408.61826 -1.6611312e-09 -2.9089064e-09 -2.143737e-09 6.9249845e-11 -408.61826 0 Loop time of 1.63269 on 1 procs for 702 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 = -408.614913672 -408.618261537 -408.618261537 Force two-norm initial, final = 0.781702 5.36367e-12 Force max component initial, final = 0.736097 2.48864e-12 Final line search alpha, max atom move = 1 2.48864e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 85.85 Neigh | 0.078739 | 0.078739 | 0.078739 | 0.0 | 4.82 Comm | 0.066263 | 0.066263 | 0.066263 | 0.0 | 4.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.08506 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552078 -408.52562 -408.52562 343.63336 20.28101 -60.983956 1071.603 -408.52562 0 552100 -408.53012 -408.53012 30.806738 35.828786 36.040893 20.550535 -408.53012 0 552200 -408.53065 -408.53065 1.0094502 -2.9987931 0.049091153 5.9780525 -408.53065 0 552300 -408.53065 -408.53065 -0.74794807 -0.78717958 -1.0739627 -0.38270194 -408.53065 0 552400 -408.53065 -408.53065 0.073601709 -0.27529729 0.33157872 0.1645237 -408.53065 0 552500 -408.53065 -408.53065 -0.063542539 -0.052935406 -0.048413454 -0.089278756 -408.53065 0 552600 -408.53065 -408.53065 -0.053712428 -0.074998136 -0.054906102 -0.031233045 -408.53065 0 552700 -408.53065 -408.53065 -0.022298791 -0.024565386 -0.023539142 -0.018791844 -408.53065 0 552800 -408.53065 -408.53065 -0.019287878 -0.014690803 -0.019046506 -0.024126324 -408.53065 0 552900 -408.53065 -408.53065 1.2938604e-05 3.6353666e-06 2.1614e-05 1.3566446e-05 -408.53065 0 553000 -408.53065 -408.53065 -3.03971e-08 -5.4686857e-08 -1.6895835e-08 -1.9608609e-08 -408.53065 0 553010 -408.53065 -408.53065 3.1333539e-09 3.6184242e-09 4.7927154e-09 9.8892209e-10 -408.53065 0 Loop time of 2.11133 on 1 procs for 932 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 = -408.525616289 -408.530648048 -408.530648048 Force two-norm initial, final = 0.96112 8.95924e-12 Force max component initial, final = 0.916707 4.10129e-12 Final line search alpha, max atom move = 1 4.10129e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8178 | 1.8178 | 1.8178 | 0.0 | 86.10 Neigh | 0.059658 | 0.059658 | 0.059658 | 0.0 | 2.83 Comm | 0.063047 | 0.063047 | 0.063047 | 0.0 | 2.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.013233 | 0.013233 | 0.013233 | 0.0 | 0.63 Other | | 0.1574 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 553010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553010 -408.42808 -408.42808 387.45373 -39.940079 -12.459498 1214.7608 -408.42808 0 553100 -408.43428 -408.43428 0.30741192 -29.793886 37.771715 -7.0555927 -408.43428 0 553200 -408.4343 -408.4343 -0.89858247 -1.0405971 1.0366517 -2.691802 -408.4343 0 553300 -408.4343 -408.4343 0.12165089 0.42727785 -0.0088268912 -0.053498284 -408.4343 0 553400 -408.4343 -408.4343 -2.5600579e-05 -0.0002811849 -0.00012617432 0.00033055748 -408.4343 0 553500 -408.4343 -408.4343 6.8127786e-06 -2.1503348e-06 1.5170912e-05 7.4177587e-06 -408.4343 0 553578 -408.4343 -408.4343 -2.1735775e-08 2.0949408e-07 7.2747935e-08 -3.4744934e-07 -408.4343 0 Loop time of 1.41807 on 1 procs for 568 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 = -408.428077017 -408.434301178 -408.434301178 Force two-norm initial, final = 1.08684 3.53873e-10 Force max component initial, final = 1.03946 2.97244e-10 Final line search alpha, max atom move = 1 2.97244e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1754 | 1.1754 | 1.1754 | 0.0 | 82.89 Neigh | 0.076167 | 0.076167 | 0.076167 | 0.0 | 5.37 Comm | 0.065237 | 0.065237 | 0.065237 | 0.0 | 4.60 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.04 Other | | 0.1005 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 553578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553578 -408.32992 -408.32992 400.63284 -81.660096 23.63389 1259.9247 -408.32992 0 553600 -408.33591 -408.33591 45.175997 35.305012 35.05164 65.171339 -408.33591 0 553700 -408.3365 -408.3365 -5.0635798 17.602544 -19.909394 -12.883889 -408.3365 0 553800 -408.33652 -408.33652 -0.92776316 -0.73804407 -1.0386414 -1.006604 -408.33652 0 553900 -408.33652 -408.33652 0.35432525 0.29205741 0.66548209 0.10543626 -408.33652 0 553966 -408.33652 -408.33652 0.017915463 0.024723386 0.034331754 -0.0053087505 -408.33652 0 Loop time of 0.579667 on 1 procs for 388 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 = -408.329918757 -408.33651716 -408.33651716 Force two-norm initial, final = 1.12862 3.77546e-05 Force max component initial, final = 1.07845 2.93961e-05 Final line search alpha, max atom move = 1 2.93961e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48233 | 0.48233 | 0.48233 | 0.0 | 83.21 Neigh | 0.047514 | 0.047514 | 0.047514 | 0.0 | 8.20 Comm | 0.014053 | 0.014053 | 0.014053 | 0.0 | 2.42 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.03531 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 553966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553966 -408.23648 -408.23648 390.30854 -113.88981 47.176596 1237.6388 -408.23648 0 554000 -408.24211 -408.24211 113.24124 -5.0750227 177.64438 167.15436 -408.24211 0 554100 -408.24237 -408.24237 1.8072308 3.2040901 0.83556729 1.3820349 -408.24237 0 554200 -408.24237 -408.24237 1.6868425 2.1979867 0.90919748 1.9533433 -408.24237 0 554300 -408.24237 -408.24237 0.020242745 0.51977996 -0.16691551 -0.29213621 -408.24237 0 554400 -408.24238 -408.24238 -0.023976047 0.077846802 0.16544574 -0.31522068 -408.24238 0 554500 -408.24238 -408.24238 -0.39006682 0.044836111 -0.48046343 -0.73457313 -408.24238 0 554600 -408.24238 -408.24238 0.0063409397 -0.09980112 0.014991109 0.10383283 -408.24238 0 554700 -408.24238 -408.24238 0.0024093328 -0.0086807227 0.012617959 0.0032907625 -408.24238 0 554800 -408.24238 -408.24238 -4.3924048e-08 1.5540869e-06 -1.356388e-06 -3.2947107e-07 -408.24238 0 554826 -408.24238 -408.24238 1.8985133e-08 -5.0998535e-09 -4.7829349e-08 1.098846e-07 -408.24238 0 Loop time of 1.52165 on 1 procs for 860 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 = -408.236475645 -408.24237511 -408.24237511 Force two-norm initial, final = 1.11068 2.48301e-10 Force max component initial, final = 1.05974 9.40737e-11 Final line search alpha, max atom move = 1 9.40737e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 83.60 Neigh | 0.068415 | 0.068415 | 0.068415 | 0.0 | 4.50 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 1.94 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.05 Other | | 0.1507 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 554826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554826 -408.22314 -408.22314 76.154273 23.26856 -37.830719 243.02498 -408.22314 0 554900 -408.22339 -408.22339 28.98233 31.594132 25.699828 29.653031 -408.22339 0 555000 -408.2234 -408.2234 0.014040944 -0.10046736 -0.49542031 0.6380105 -408.2234 0 555100 -408.2234 -408.2234 -0.28582219 -0.21079795 -0.41198497 -0.23468364 -408.2234 0 555200 -408.2234 -408.2234 0.029746498 0.04800789 0.010036777 0.031194828 -408.2234 0 555300 -408.2234 -408.2234 0.0013794926 0.0068414745 0.0014303699 -0.0041333666 -408.2234 0 555400 -408.2234 -408.2234 2.6015262e-06 2.0707258e-05 -4.7120861e-05 3.4218182e-05 -408.2234 0 555500 -408.2234 -408.2234 1.2842593e-07 -6.8635527e-07 4.4713945e-07 6.244936e-07 -408.2234 0 555600 -408.2234 -408.2234 8.4294398e-08 1.9013849e-07 5.0156643e-08 1.258806e-08 -408.2234 0 555612 -408.2234 -408.2234 -2.8210849e-08 4.6923181e-08 -7.6110078e-08 -5.544565e-08 -408.2234 0 Loop time of 1.45144 on 1 procs for 786 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 = -408.223141462 -408.223397404 -408.223397404 Force two-norm initial, final = 0.220423 9.0304e-11 Force max component initial, final = 0.208165 6.51996e-11 Final line search alpha, max atom move = 1 6.51996e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 89.52 Neigh | 0.017002 | 0.017002 | 0.017002 | 0.0 | 1.17 Comm | 0.049552 | 0.049552 | 0.049552 | 0.0 | 3.41 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.08463 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 555612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555612 -408.12994 -408.12994 374.06521 -118.23233 54.488196 1185.9397 -408.12994 0 555700 -408.13554 -408.13554 -7.764681 -4.6834353 -7.9286369 -10.681971 -408.13554 0 555800 -408.13559 -408.13559 -0.047819758 0.87549974 -2.4670246 1.4480656 -408.13559 0 555900 -408.13559 -408.13559 0.61654379 0.13040391 1.2831263 0.43610113 -408.13559 0 556000 -408.13559 -408.13559 0.14530942 0.18911975 0.21186298 0.034945537 -408.13559 0 556100 -408.13559 -408.13559 0.038810566 0.035910856 0.020153037 0.060367805 -408.13559 0 556200 -408.13559 -408.13559 0.01237731 0.033258866 0.035782154 -0.031909089 -408.13559 0 556300 -408.13559 -408.13559 -0.0036944375 -0.0045957544 -0.00042196755 -0.0060655906 -408.13559 0 556400 -408.13559 -408.13559 2.4215591e-06 1.9148415e-06 1.0468361e-06 4.3029996e-06 -408.13559 0 556486 -408.13559 -408.13559 2.9155247e-08 3.8382081e-08 3.8123849e-08 1.095981e-08 -408.13559 0 Loop time of 1.54492 on 1 procs for 874 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 = -408.129942279 -408.135590664 -408.135590664 Force two-norm initial, final = 1.06426 5.75265e-11 Force max component initial, final = 1.0159 3.28966e-11 Final line search alpha, max atom move = 1 3.28966e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 87.81 Neigh | 0.041334 | 0.041334 | 0.041334 | 0.0 | 2.68 Comm | 0.04548 | 0.04548 | 0.04548 | 0.0 | 2.94 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1005 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 556486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556486 -408.05388 -408.05388 332.90871 -116.69267 56.655743 1058.763 -408.05388 0 556500 -408.05755 -408.05755 45.312335 63.55931 117.23107 -44.853373 -408.05755 0 556600 -408.05834 -408.05834 -5.889727 4.3372731 -25.55231 3.5458563 -408.05834 0 556700 -408.05836 -408.05836 -0.012780164 0.24071737 -0.19699363 -0.082064233 -408.05836 0 556800 -408.05836 -408.05836 0.14577847 0.14991411 0.063400438 0.22402085 -408.05836 0 556900 -408.05836 -408.05836 -0.00039805601 3.3962244e-05 -0.0012794273 5.1297041e-05 -408.05836 0 557000 -408.05836 -408.05836 -3.0569482e-05 -0.00011320218 7.9192274e-05 -5.7698536e-05 -408.05836 0 557023 -408.05836 -408.05836 0.00043975676 0.00037052177 0.00048746011 0.00046128841 -408.05836 0 Loop time of 0.852033 on 1 procs for 537 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 = -408.053876535 -408.058361021 -408.058361021 Force two-norm initial, final = 0.95096 6.57691e-07 Force max component initial, final = 0.907279 4.17832e-07 Final line search alpha, max atom move = 1 4.17832e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71759 | 0.71759 | 0.71759 | 0.0 | 84.22 Neigh | 0.047059 | 0.047059 | 0.047059 | 0.0 | 5.52 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 2.27 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.06 Other | | 0.06741 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 557023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557023 -407.98938 -407.98938 286.34241 -106.31143 56.561709 908.77694 -407.98938 0 557037 -407.99169 -407.99169 40.000053 27.838547 11.619667 80.541946 -407.99169 0 Loop time of 0.0426569 on 1 procs for 14 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.989379992 -407.991693214 -407.991693214 Force two-norm initial, final = 0.816764 0.0832271 Force max component initial, final = 0.779005 0.0690321 Final line search alpha, max atom move = 1.48924e-06 1.02806e-07 Iterations, force evaluations = 14 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032014 | 0.032014 | 0.032014 | 0.0 | 75.05 Neigh | 0.0060911 | 0.0060911 | 0.0060911 | 0.0 | 14.28 Comm | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003104 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 557037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557037 -407.93492 -407.93492 277.47194 -70.346035 60.523648 842.23819 -407.93492 0 557100 -407.93857 -407.93857 -51.434649 -11.560321 -17.089954 -125.65367 -407.93857 0 557200 -407.93886 -407.93886 -0.6682797 1.0606509 -1.373838 -1.691652 -407.93886 0 557300 -407.93886 -407.93886 0.77020721 0.67415512 0.86050825 0.77595825 -407.93886 0 557400 -407.93886 -407.93886 0.014779165 0.024957391 -0.01646326 0.035843364 -407.93886 0 557430 -407.93886 -407.93886 0.024366955 0.0070755372 0.032327488 0.033697841 -407.93886 0 Loop time of 0.857401 on 1 procs for 393 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 = -407.93491912 -407.938861677 -407.938861677 Force two-norm initial, final = 0.754636 4.72737e-05 Force max component initial, final = 0.72214 2.88922e-05 Final line search alpha, max atom move = 1 2.88922e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69413 | 0.69413 | 0.69413 | 0.0 | 80.96 Neigh | 0.07623 | 0.07623 | 0.07623 | 0.0 | 8.89 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.07028 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 557430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557430 -407.89736 -407.89736 176.77164 -74.195008 38.624767 565.88515 -407.89736 0 557477 -407.89859 -407.89859 7.7670047 37.928182 -44.172596 29.545429 -407.89859 0 Loop time of 0.0964391 on 1 procs for 47 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.897360053 -407.898587115 -407.898587115 Force two-norm initial, final = 0.509194 0.0566497 Force max component initial, final = 0.485336 0.0378892 Final line search alpha, max atom move = 2.01361e-06 7.62939e-08 Iterations, force evaluations = 47 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067635 | 0.067635 | 0.067635 | 0.0 | 70.13 Neigh | 0.018663 | 0.018663 | 0.018663 | 0.0 | 19.35 Comm | 0.0033655 | 0.0033655 | 0.0033655 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.08 Other | | 0.006702 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 557477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557477 -407.86999 -407.86999 131.34857 -12.012325 -15.074835 421.13287 -407.86999 0 557500 -407.8706 -407.8706 -30.459398 -34.527316 21.765181 -78.61606 -407.8706 0 557600 -407.87082 -407.87082 -1.1537517 0.19577308 -1.7875138 -1.8695144 -407.87082 0 557700 -407.87082 -407.87082 0.8551672 0.12986087 1.9856775 0.44996324 -407.87082 0 557800 -407.87082 -407.87082 0.27904784 0.40788274 0.2295486 0.19971217 -407.87082 0 557900 -407.87082 -407.87082 0.017885404 0.025662903 0.022253219 0.0057400914 -407.87082 0 557926 -407.87082 -407.87082 0.0044592729 0.0053289163 0.00043482641 0.007614076 -407.87082 0 Loop time of 0.684214 on 1 procs for 449 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 = -407.869993018 -407.87082046 -407.87082046 Force two-norm initial, final = 0.373701 1.03549e-05 Force max component initial, final = 0.361252 6.53125e-06 Final line search alpha, max atom move = 1 6.53125e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56416 | 0.56416 | 0.56416 | 0.0 | 82.45 Neigh | 0.044699 | 0.044699 | 0.044699 | 0.0 | 6.53 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 2.47 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.07 Other | | 0.05785 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 557926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557926 -407.85591 -407.85591 64.652198 -27.411058 14.430652 206.937 -407.85591 0 558000 -407.85608 -407.85608 -3.7577119 -0.90131757 -10.064972 -0.30684619 -407.85608 0 558100 -407.85608 -407.85608 0.6385542 1.1909953 -1.1741481 1.8988154 -407.85608 0 558200 -407.85608 -407.85608 -0.0580059 -0.24562168 0.03510959 0.036494386 -407.85608 0 558211 -407.85608 -407.85608 0.097704021 0.14766012 0.045895588 0.099556355 -407.85608 0 Loop time of 0.594798 on 1 procs for 285 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 = -407.855908938 -407.856083962 -407.856083962 Force two-norm initial, final = 0.186179 0.000161087 Force max component initial, final = 0.177538 0.000126694 Final line search alpha, max atom move = 1 0.000126694 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52652 | 0.52652 | 0.52652 | 0.0 | 88.52 Neigh | 0.016707 | 0.016707 | 0.016707 | 0.0 | 2.81 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 1.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.06 Other | | 0.03927 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 558211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558211 -407.85345 -407.85345 12.67374 -2.9025598 1.729955 39.193823 -407.85345 0 558300 -407.85346 -407.85346 0.020270051 0.19452211 -0.046872143 -0.086839815 -407.85346 0 558400 -407.85346 -407.85346 0.011240626 0.0085317201 0.012823063 0.012367096 -407.85346 0 558500 -407.85346 -407.85346 0.0002539996 8.1754802e-05 0.00010044714 0.00057979686 -407.85346 0 558600 -407.85346 -407.85346 -8.3918097e-08 -7.185964e-06 -6.2179775e-06 1.3152187e-05 -407.85346 0 558651 -407.85346 -407.85346 1.0117606e-08 -1.2587901e-08 -9.1699144e-09 5.2110635e-08 -407.85346 0 Loop time of 1.01631 on 1 procs for 440 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 = -407.853451871 -407.853456346 -407.853456346 Force two-norm initial, final = 0.0345056 7.78901e-11 Force max component initial, final = 0.033628 4.47104e-11 Final line search alpha, max atom move = 1 4.47104e-11 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88946 | 0.88946 | 0.88946 | 0.0 | 87.52 Neigh | 0.002264 | 0.002264 | 0.002264 | 0.0 | 0.22 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 2.52 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.04 Other | | 0.09843 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 558651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558651 -407.86399 -407.86399 -45.878752 20.550967 -11.480503 -146.70672 -407.86399 0 558700 -407.86408 -407.86408 2.5624206 -1.7977483 8.8080919 0.67691827 -407.86408 0 558800 -407.86408 -407.86408 0.02104574 -0.01179348 0.25577251 -0.18084181 -407.86408 0 558900 -407.86408 -407.86408 -0.01550574 -0.024202312 -0.0054620007 -0.016852906 -407.86408 0 559000 -407.86408 -407.86408 -0.012630844 -0.0091354101 -0.010713028 -0.018044092 -407.86408 0 559100 -407.86408 -407.86408 0.00037059666 0.00066009696 0.0005836298 -0.00013193678 -407.86408 0 559200 -407.86408 -407.86408 -2.9354158e-07 -1.2460339e-07 -4.6804602e-07 -2.8797533e-07 -407.86408 0 559263 -407.86408 -407.86408 -8.7632978e-09 -1.8507852e-08 -8.8182129e-09 1.0361714e-09 -407.86408 0 Loop time of 1.1681 on 1 procs for 612 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 = -407.863990331 -407.864080352 -407.864080352 Force two-norm initial, final = 0.132179 1.90413e-11 Force max component initial, final = 0.125875 1.58787e-11 Final line search alpha, max atom move = 1 1.58787e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99301 | 0.99301 | 0.99301 | 0.0 | 85.01 Neigh | 0.012159 | 0.012159 | 0.012159 | 0.0 | 1.04 Comm | 0.046654 | 0.046654 | 0.046654 | 0.0 | 3.99 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.1156 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 559263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559263 -407.88754 -407.88754 -103.09772 42.681511 -23.791108 -328.18356 -407.88754 0 559300 -407.88795 -407.88795 2.9509952 -6.3674307 13.949928 1.2704884 -407.88795 0 559400 -407.88798 -407.88798 1.9330784 3.4382807 1.0636272 1.2973272 -407.88798 0 559500 -407.88798 -407.88798 -0.51390298 -0.018699738 -0.83242047 -0.69058873 -407.88798 0 559600 -407.88798 -407.88798 -0.1558016 0.22700415 -0.49749194 -0.196917 -407.88798 0 559700 -407.88798 -407.88798 0.0011936406 -0.0085871664 0.0035669835 0.0086011047 -407.88798 0 559800 -407.88798 -407.88798 1.1781848e-05 -0.00026979996 0.00016330563 0.00014183987 -407.88798 0 559900 -407.88798 -407.88798 1.4401067e-07 -7.9293043e-08 2.5895456e-07 2.5237049e-07 -407.88798 0 559926 -407.88798 -407.88798 8.7525068e-09 1.3277154e-08 1.3364582e-08 -3.8421567e-10 -407.88798 0 Loop time of 1.44516 on 1 procs for 663 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.887539861 -407.887978546 -407.887978546 Force two-norm initial, final = 0.294664 2.4141e-11 Force max component initial, final = 0.281568 1.14651e-11 Final line search alpha, max atom move = 1 1.14651e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 87.86 Neigh | 0.022436 | 0.022436 | 0.022436 | 0.0 | 1.55 Comm | 0.058051 | 0.058051 | 0.058051 | 0.0 | 4.02 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.05 Other | | 0.09411 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 559926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559926 -407.92342 -407.92342 -154.09352 59.88677 -35.122764 -487.04457 -407.92342 0 560000 -407.92441 -407.92441 -3.7344877 -11.779619 17.376679 -16.800523 -407.92441 0 560100 -407.92443 -407.92443 3.1070503 0.65816616 2.5501677 6.1128171 -407.92443 0 560200 -407.92443 -407.92443 -0.38036234 -0.016091272 1.0868324 -2.2118281 -407.92443 0 560300 -407.92443 -407.92443 -0.0074925799 0.30529118 -0.44687707 0.11910815 -407.92443 0 560400 -407.92443 -407.92443 -0.014060434 -0.059552502 -0.025617314 0.042988515 -407.92443 0 560500 -407.92443 -407.92443 1.5079853e-05 -3.4651587e-05 0.00030170462 -0.00022181347 -407.92443 0 560600 -407.92443 -407.92443 2.0804169e-05 2.0098217e-05 2.1513373e-05 2.0800917e-05 -407.92443 0 560609 -407.92443 -407.92443 0.00023805083 0.0002351674 0.0002400671 0.00023891799 -407.92443 0 Loop time of 1.03271 on 1 procs for 683 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 = -407.923417291 -407.92442941 -407.92442941 Force two-norm initial, final = 0.437659 3.54107e-07 Force max component initial, final = 0.417817 2.05914e-07 Final line search alpha, max atom move = 1 2.05914e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91382 | 0.91382 | 0.91382 | 0.0 | 88.49 Neigh | 0.028655 | 0.028655 | 0.028655 | 0.0 | 2.77 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.07 Other | | 0.06723 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 560609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560609 -407.97143 -407.97143 -201.84268 81.083886 -44.32194 -642.28997 -407.97143 0 560700 -407.97321 -407.97321 4.1492521 -2.4025446 6.4495438 8.4007572 -407.97321 0 560800 -407.97323 -407.97323 -1.747692 -0.68338989 -2.2366872 -2.3229989 -407.97323 0 560900 -407.97323 -407.97323 -0.33335569 -0.44074879 -0.19587475 -0.36344354 -407.97323 0 561000 -407.97323 -407.97323 -0.075965256 -0.064860446 -0.040695113 -0.12234021 -407.97323 0 561100 -407.97323 -407.97323 2.9971933e-06 0.0001129037 5.4919807e-05 -0.00015883193 -407.97323 0 561200 -407.97323 -407.97323 7.3651074e-07 8.7340747e-06 -8.4548942e-06 1.9303517e-06 -407.97323 0 561300 -407.97323 -407.97323 -3.0593721e-08 -1.2782487e-08 -1.0378518e-08 -6.8620156e-08 -407.97323 0 561393 -407.97323 -407.97323 -4.5630272e-09 -3.2570471e-09 -9.5233536e-09 -9.0868099e-10 -407.97323 0 Loop time of 1.09936 on 1 procs for 784 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 = -407.971431094 -407.973227994 -407.973227994 Force two-norm initial, final = 0.57756 9.38694e-12 Force max component initial, final = 0.550902 8.16679e-12 Final line search alpha, max atom move = 1 8.16679e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95685 | 0.95685 | 0.95685 | 0.0 | 87.04 Neigh | 0.032778 | 0.032778 | 0.032778 | 0.0 | 2.98 Comm | 0.027292 | 0.027292 | 0.027292 | 0.0 | 2.48 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Other | | 0.08146 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 561393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561393 -408.03238 -408.03238 -252.50172 87.684022 -51.495328 -793.69387 -408.03238 0 561400 -408.03429 -408.03429 -41.809362 -60.900669 -60.754666 -3.7727503 -408.03429 0 561500 -408.03515 -408.03515 -9.751247 -4.367661 -5.3193385 -19.566742 -408.03515 0 561600 -408.03515 -408.03515 0.44412365 -2.1671005 0.32015892 3.1793125 -408.03515 0 561700 -408.03515 -408.03515 -0.43062849 -0.4826914 -0.93201923 0.12282518 -408.03515 0 561800 -408.03515 -408.03515 -0.040747155 0.076206133 -0.016640422 -0.18180718 -408.03515 0 561900 -408.03515 -408.03515 -0.00036150485 -0.0005059852 -0.00045002397 -0.00012850538 -408.03515 0 562000 -408.03515 -408.03515 -8.0307107e-07 7.6132684e-07 -2.6179708e-06 -5.5256924e-07 -408.03515 0 562100 -408.03515 -408.03515 1.4105005e-07 2.2609391e-07 1.9670876e-07 3.4747902e-10 -408.03515 0 562101 -408.03515 -408.03515 -4.3723669e-08 3.2841458e-09 -1.3395174e-08 -1.2105998e-07 -408.03515 0 Loop time of 1.25679 on 1 procs for 708 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 = -408.032377943 -408.035154799 -408.035154799 Force two-norm initial, final = 0.712366 1.10889e-10 Force max component initial, final = 0.680611 1.03819e-10 Final line search alpha, max atom move = 1 1.03819e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 80.62 Neigh | 0.068742 | 0.068742 | 0.068742 | 0.0 | 5.47 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 4.15 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.1218 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562101 -408.10507 -408.10507 -293.98443 97.957712 -56.340621 -923.57037 -408.10507 0 562200 -408.10887 -408.10887 -0.11074886 -8.3971023 2.7704647 5.294391 -408.10887 0 562300 -408.10891 -408.10891 0.20344548 0.26541241 0.37154965 -0.026625632 -408.10891 0 562400 -408.10891 -408.10891 0.048349645 0.005568006 -0.043949037 0.18342997 -408.10891 0 562500 -408.10891 -408.10891 -0.0021619064 0.05117165 -0.048334156 -0.0093232137 -408.10891 0 562600 -408.10891 -408.10891 0.0030548848 0.0075052965 -0.005502511 0.007161869 -408.10891 0 562700 -408.10891 -408.10891 6.4179503e-06 -4.6686007e-05 0.0001160377 -5.0097847e-05 -408.10891 0 562800 -408.10891 -408.10891 -4.8960639e-07 9.4354632e-08 -1.0376332e-06 -5.2554056e-07 -408.10891 0 562875 -408.10891 -408.10891 2.6959747e-08 1.8014163e-08 -5.0244289e-08 1.1310937e-07 -408.10891 0 Loop time of 1.27009 on 1 procs for 774 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 = -408.105069079 -408.108908216 -408.108908216 Force two-norm initial, final = 0.828888 1.12263e-10 Force max component initial, final = 0.791766 9.69766e-11 Final line search alpha, max atom move = 1 9.69766e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 82.41 Neigh | 0.048904 | 0.048904 | 0.048904 | 0.0 | 3.85 Comm | 0.037516 | 0.037516 | 0.037516 | 0.0 | 2.95 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1361 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 562875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562875 -408.18828 -408.18828 -327.70214 102.79571 -52.046303 -1033.8558 -408.18828 0 562900 -408.1928 -408.1928 13.602187 -6.3967708 -23.612078 70.81541 -408.1928 0 563000 -408.19317 -408.19317 3.6026246 4.4760291 1.6119632 4.7198815 -408.19317 0 563100 -408.19317 -408.19317 0.71331766 0.93210788 0.014155914 1.1936892 -408.19317 0 563200 -408.19318 -408.19318 0.25508371 0.28120173 0.13000317 0.35404622 -408.19318 0 563300 -408.19318 -408.19318 0.43522452 0.35111642 1.9534384 -0.99888121 -408.19318 0 563400 -408.19318 -408.19318 0.17993366 0.46644829 0.16182436 -0.088471682 -408.19318 0 563500 -408.19318 -408.19318 0.0036753112 -0.015924958 0.013181737 0.013769154 -408.19318 0 563600 -408.19318 -408.19318 0.0041146297 0.0033652708 0.012620488 -0.0036418703 -408.19318 0 563700 -408.19318 -408.19318 -1.4940346e-06 -6.6926069e-06 -1.1853118e-05 1.4063621e-05 -408.19318 0 563762 -408.19318 -408.19318 2.7454809e-08 -9.4322465e-08 1.7748596e-07 -7.9906586e-10 -408.19318 0 Loop time of 1.71915 on 1 procs for 887 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 = -408.188277281 -408.19317574 -408.19317574 Force two-norm initial, final = 0.927237 1.73465e-10 Force max component initial, final = 0.886033 1.52064e-10 Final line search alpha, max atom move = 1 1.52064e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 87.03 Neigh | 0.089164 | 0.089164 | 0.089164 | 0.0 | 5.19 Comm | 0.030922 | 0.030922 | 0.030922 | 0.0 | 1.80 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.1017 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 563762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563762 -408.28057 -408.28057 -354.58485 94.256736 -42.866239 -1115.145 -408.28057 0 563800 -408.28674 -408.28674 -20.277676 -15.93725 -36.460001 -8.4357786 -408.28674 0 563900 -408.28696 -408.28696 -2.594569 -2.8226735 16.633472 -21.594505 -408.28696 0 564000 -408.28696 -408.28696 0.87628124 1.6830478 0.69728721 0.24850871 -408.28696 0 564100 -408.28696 -408.28696 -0.326135 -0.53400651 -0.88410586 0.43970739 -408.28696 0 564200 -408.28696 -408.28696 0.013621982 0.024926523 0.012090504 0.0038489188 -408.28696 0 564300 -408.28696 -408.28696 -9.0072138e-06 0.00022072461 -3.0415408e-05 -0.00021733084 -408.28696 0 564400 -408.28696 -408.28696 -3.3572258e-07 -6.3892943e-07 -4.0390758e-07 3.5669283e-08 -408.28696 0 564441 -408.28696 -408.28696 -3.3917746e-08 -6.1655312e-07 6.7350919e-07 -1.5870931e-07 -408.28696 0 Loop time of 1.03341 on 1 procs for 679 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 = -408.280570728 -408.286960841 -408.286960841 Force two-norm initial, final = 0.998999 7.98262e-10 Force max component initial, final = 0.955372 5.76828e-10 Final line search alpha, max atom move = 1 5.76828e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86919 | 0.86919 | 0.86919 | 0.0 | 84.11 Neigh | 0.052132 | 0.052132 | 0.052132 | 0.0 | 5.04 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 2.45 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.07 Other | | 0.08587 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 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 : 564441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564441 -408.3791 -408.3791 -365.55784 74.325718 -24.496268 -1146.503 -408.3791 0 564459 -408.38402 -408.38402 210.91531 254.75979 70.221385 307.76474 -408.38402 0 Loop time of 0.114819 on 1 procs for 18 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.379096563 -408.384024942 -408.384024942 Force two-norm initial, final = 1.02658 0.355494 Force max component initial, final = 0.981881 0.263626 Final line search alpha, max atom move = 7.52687e-08 1.98428e-08 Iterations, force evaluations = 18 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086471 | 0.086471 | 0.086471 | 0.0 | 75.31 Neigh | 0.0058823 | 0.0058823 | 0.0058823 | 0.0 | 5.12 Comm | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.05 Other | | 0.02053 | | | 17.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564459 -408.47439 -408.47439 -145.61318 290.89048 72.537204 -800.26723 -408.47439 0 564487 -408.48421 -408.48421 224.02086 -87.444606 494.19963 265.30755 -408.48421 0 Loop time of 0.139918 on 1 procs for 28 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.474388026 -408.484214368 -408.484214368 Force two-norm initial, final = 0.795661 0.488655 Force max component initial, final = 0.685029 0.423035 Final line search alpha, max atom move = 3.03182e-08 1.28257e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10905 | 0.10905 | 0.10905 | 0.0 | 77.94 Neigh | 0.007184 | 0.007184 | 0.007184 | 0.0 | 5.13 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 13.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.04 Other | | 0.005304 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 564487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564487 -408.57057 -408.57057 -108.75664 -98.063895 536.72885 -764.93488 -408.57057 0 564500 -408.57669 -408.57669 79.704305 55.898664 129.89155 53.322705 -408.57669 0 564515 -408.57863 -408.57863 162.1895 163.56839 -65.604241 388.60436 -408.57863 0 Loop time of 0.0800171 on 1 procs for 28 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.570571732 -408.578633882 -408.578633882 Force two-norm initial, final = 0.855911 0.372907 Force max component initial, final = 0.65455 0.33265 Final line search alpha, max atom move = 5.06431e-08 1.68464e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055758 | 0.055758 | 0.055758 | 0.0 | 69.68 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 19.69 Comm | 0.0028229 | 0.0028229 | 0.0028229 | 0.0 | 3.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.07 Other | | 0.005594 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 564515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564515 -408.6547 -408.6547 -127.03981 91.586188 24.607244 -497.31286 -408.6547 0 564541 -408.66161 -408.66161 13.098526 -150.24222 -227.26569 416.80349 -408.66161 0 Loop time of 0.0657561 on 1 procs for 26 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.654704545 -408.661606811 -408.661606811 Force two-norm initial, final = 0.517503 0.439 Force max component initial, final = 0.425437 0.356698 Final line search alpha, max atom move = 4.07955e-08 1.45516e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048799 | 0.048799 | 0.048799 | 0.0 | 74.21 Neigh | 0.01033 | 0.01033 | 0.01033 | 0.0 | 15.71 Comm | 0.002126 | 0.002126 | 0.002126 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.06 Other | | 0.004461 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564541 -408.72366 -408.72366 -217.51983 -294.78546 -69.981405 -287.79264 -408.72366 0 564600 -408.73166 -408.73166 -91.840014 -249.62474 -77.089918 51.194617 -408.73166 0 564700 -408.73306 -408.73306 -7.5278231 -24.38475 20.283328 -18.482047 -408.73306 0 564800 -408.7331 -408.7331 1.5395374 -2.0344201 -11.31246 17.965492 -408.7331 0 564900 -408.73311 -408.73311 -1.8987806 -1.6829725 -2.5342729 -1.4790963 -408.73311 0 565000 -408.73311 -408.73311 -0.37703981 -0.52236078 -0.46589266 -0.142866 -408.73311 0 565100 -408.73311 -408.73311 0.082081375 0.16207641 0.04211236 0.042055352 -408.73311 0 565200 -408.73311 -408.73311 -0.019380042 -0.00075779747 -0.059732998 0.0023506712 -408.73311 0 565272 -408.73311 -408.73311 -0.00029709616 -0.00033618321 -0.01379686 0.013241754 -408.73311 0 Loop time of 1.64182 on 1 procs for 731 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 = -408.723657934 -408.733114298 -408.733114298 Force two-norm initial, final = 0.390357 1.64189e-05 Force max component initial, final = 0.252141 1.17988e-05 Final line search alpha, max atom move = 1 1.17988e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 81.08 Neigh | 0.10944 | 0.10944 | 0.10944 | 0.0 | 6.67 Comm | 0.050257 | 0.050257 | 0.050257 | 0.0 | 3.06 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.1501 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 160 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565272 -408.77347 -408.77347 -146.30449 -212.37349 224.54755 -451.08751 -408.77347 0 565300 -408.77444 -408.77444 35.47788 23.180424 98.084906 -14.83169 -408.77444 0 565400 -408.77455 -408.77455 3.6055235 -0.85831256 5.4106754 6.2642077 -408.77455 0 565500 -408.77455 -408.77455 1.302043 0.68978432 0.9160881 2.3002567 -408.77455 0 565600 -408.77455 -408.77455 -0.027447414 0.15320914 -0.19358817 -0.04196321 -408.77455 0 565638 -408.77455 -408.77455 -0.0016563706 -0.038742061 0.053850449 -0.0200775 -408.77455 0 Loop time of 0.451217 on 1 procs for 366 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 = -408.773468378 -408.774547745 -408.774547745 Force two-norm initial, final = 0.483819 8.91684e-05 Force max component initial, final = 0.385754 4.60356e-05 Final line search alpha, max atom move = 1 4.60356e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36609 | 0.36609 | 0.36609 | 0.0 | 81.13 Neigh | 0.037935 | 0.037935 | 0.037935 | 0.0 | 8.41 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 2.94 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.08 Other | | 0.03348 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565638 -408.79179 -408.79179 -64.360037 -283.95037 280.27106 -189.4008 -408.79179 0 565700 -408.79202 -408.79202 -0.18841242 -1.084019 0.9478748 -0.42909311 -408.79202 0 565800 -408.79202 -408.79202 0.38929317 0.44007177 0.30161766 0.42619007 -408.79202 0 565900 -408.79202 -408.79202 0.031904626 0.057656067 0.012200909 0.025856903 -408.79202 0 566000 -408.79202 -408.79202 -0.065063406 0.11800703 -0.33231634 0.019119092 -408.79202 0 566100 -408.79202 -408.79202 -0.021463533 -0.033223497 -0.0095465078 -0.021620593 -408.79202 0 566200 -408.79202 -408.79202 -0.00053924556 -0.0061813224 0.0055712122 -0.0010076265 -408.79202 0 566300 -408.79202 -408.79202 -0.00023238072 -0.00023907181 -0.00010448187 -0.00035358848 -408.79202 0 566400 -408.79202 -408.79202 -3.4079708e-07 5.8154393e-06 -6.8581268e-06 2.0296179e-08 -408.79202 0 566449 -408.79202 -408.79202 -2.6137633e-08 -1.5785878e-08 -2.6302159e-08 -3.6324861e-08 -408.79202 0 Loop time of 1.06946 on 1 procs for 811 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 = -408.791786765 -408.792020998 -408.792020998 Force two-norm initial, final = 0.381092 4.36523e-11 Force max component initial, final = 0.242797 3.10617e-11 Final line search alpha, max atom move = 1 3.10617e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9394 | 0.9394 | 0.9394 | 0.0 | 87.84 Neigh | 0.012161 | 0.012161 | 0.012161 | 0.0 | 1.14 Comm | 0.038705 | 0.038705 | 0.038705 | 0.0 | 3.62 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.08 Other | | 0.07822 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 566449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566449 -408.78622 -408.78622 19.521038 -326.6226 318.80303 66.382685 -408.78622 0 566500 -408.78631 -408.78631 0.40668611 0.5906421 0.47193846 0.15747776 -408.78631 0 566600 -408.78632 -408.78632 -0.067674672 0.22073603 -0.00013895877 -0.42362109 -408.78632 0 566700 -408.78632 -408.78632 -0.0039703238 -0.0082544729 -6.5612264e-05 -0.0035908861 -408.78632 0 566800 -408.78632 -408.78632 -1.8856248e-05 -1.5768161e-05 -8.8553837e-06 -3.1945199e-05 -408.78632 0 566868 -408.78632 -408.78632 1.9918751e-12 -1.9803533e-09 2.0986638e-09 -1.1233492e-10 -408.78632 0 Loop time of 0.488081 on 1 procs for 419 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 = -408.786215606 -408.786315646 -408.786315646 Force two-norm initial, final = 0.394772 3.70999e-12 Force max component initial, final = 0.279271 1.79395e-12 Final line search alpha, max atom move = 1 1.79395e-12 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43072 | 0.43072 | 0.43072 | 0.0 | 88.25 Neigh | 0.0033109 | 0.0033109 | 0.0033109 | 0.0 | 0.68 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 2.66 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.08 Other | | 0.04056 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566868 -408.76189 -408.76189 87.763226 -349.94562 340.96344 272.27186 -408.76189 0 566900 -408.76231 -408.76231 -8.0092503 -15.03676 -9.0550555 0.064064579 -408.76231 0 567000 -408.76233 -408.76233 -0.16035349 -0.025449498 0.13825791 -0.59386889 -408.76233 0 567100 -408.76233 -408.76233 -0.11451034 -0.025293097 0.2143048 -0.53254272 -408.76233 0 567200 -408.76233 -408.76233 -0.055368362 -0.12906094 -0.10169829 0.064654143 -408.76233 0 567300 -408.76233 -408.76233 -0.00083962272 -0.0011086758 -0.0077720644 0.0063618721 -408.76233 0 567381 -408.76233 -408.76233 0.00015877828 -0.00027577571 0.00080443756 -5.232701e-05 -408.76233 0 Loop time of 0.79989 on 1 procs for 513 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 = -408.761885156 -408.762328941 -408.762328941 Force two-norm initial, final = 0.483917 9.56787e-07 Force max component initial, final = 0.299217 6.87692e-07 Final line search alpha, max atom move = 1 6.87692e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69043 | 0.69043 | 0.69043 | 0.0 | 86.32 Neigh | 0.014579 | 0.014579 | 0.014579 | 0.0 | 1.82 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.95 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.07872 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 567381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567381 -408.72557 -408.72557 134.11043 -345.13397 337.80493 409.66032 -408.72557 0 567400 -408.72634 -408.72634 12.319745 9.7835365 12.60666 14.569038 -408.72634 0 567500 -408.72644 -408.72644 -0.11659233 -0.058885294 1.0135932 -1.3044849 -408.72644 0 567600 -408.72644 -408.72644 -0.39512648 -0.36088577 -0.42010074 -0.40439293 -408.72644 0 567645 -408.72644 -408.72644 -0.017346579 0.033000689 -0.022088709 -0.062951718 -408.72644 0 Loop time of 0.329683 on 1 procs for 264 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 = -408.725572931 -408.726444687 -408.726444687 Force two-norm initial, final = 0.552705 6.79492e-05 Force max component initial, final = 0.350298 5.38243e-05 Final line search alpha, max atom move = 1 5.38243e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26483 | 0.26483 | 0.26483 | 0.0 | 80.33 Neigh | 0.029961 | 0.029961 | 0.029961 | 0.0 | 9.09 Comm | 0.0097835 | 0.0097835 | 0.0097835 | 0.0 | 2.97 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.08 Other | | 0.0248 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 567645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567645 -408.68467 -408.68467 152.87377 -319.89418 313.85506 464.66042 -408.68467 0 567700 -408.68573 -408.68573 26.939244 -13.209817 44.897411 49.130138 -408.68573 0 567800 -408.68577 -408.68577 2.2615199 8.8928694 1.1207561 -3.2290658 -408.68577 0 567900 -408.68577 -408.68577 0.15872325 0.52169031 0.54272744 -0.58824799 -408.68577 0 568000 -408.68577 -408.68577 0.090609359 -0.054060088 -0.0021060493 0.32799422 -408.68577 0 568100 -408.68577 -408.68577 -0.0066947894 -0.0013175494 -0.0084493614 -0.010317457 -408.68577 0 568110 -408.68577 -408.68577 -0.0036789483 -0.0073941561 0.0012727228 -0.0049154116 -408.68577 0 Loop time of 0.557041 on 1 procs for 465 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 = -408.684673399 -408.685768336 -408.685768336 Force two-norm initial, final = 0.566526 1.43108e-05 Force max component initial, final = 0.397368 6.32593e-06 Final line search alpha, max atom move = 1 6.32593e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 85.25 Neigh | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.97 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.78 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.08 Other | | 0.04407 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 568110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568110 -408.64395 -408.64395 155.92366 -278.96121 273.12171 473.61047 -408.64395 0 568200 -408.64502 -408.64502 1.2648438 -1.9143301 10.337662 -4.6288006 -408.64502 0 568300 -408.64503 -408.64503 1.7024659 1.9934382 2.0177256 1.0962339 -408.64503 0 568400 -408.64503 -408.64503 1.445805 1.1635632 1.1638615 2.0099902 -408.64503 0 568500 -408.64503 -408.64503 0.041567883 0.071865704 0.038451391 0.014386553 -408.64503 0 568600 -408.64503 -408.64503 -0.0018781963 0.070802544 -0.05622805 -0.020209083 -408.64503 0 568700 -408.64503 -408.64503 0.0041863065 0.049066225 -0.027539554 -0.008967752 -408.64503 0 568797 -408.64503 -408.64503 -0.00034248988 0.015227025 -0.0068924037 -0.0093620914 -408.64503 0 Loop time of 1.16932 on 1 procs for 687 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 = -408.643950959 -408.645027353 -408.645027353 Force two-norm initial, final = 0.540003 1.69155e-05 Force max component initial, final = 0.405069 1.30281e-05 Final line search alpha, max atom move = 1 1.30281e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97527 | 0.97527 | 0.97527 | 0.0 | 83.40 Neigh | 0.034867 | 0.034867 | 0.034867 | 0.0 | 2.98 Comm | 0.039198 | 0.039198 | 0.039198 | 0.0 | 3.35 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.06 Other | | 0.1191 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568797 -408.60777 -408.60777 141.48371 -221.15784 223.6408 421.96815 -408.60777 0 568800 -408.60788 -408.60788 121.76596 75.761582 35.796188 253.7401 -408.60788 0 568900 -408.6086 -408.6086 -4.2974875 -1.0325463 -11.015911 -0.84400529 -408.6086 0 569000 -408.60861 -408.60861 1.633155 2.6868056 -0.27112516 2.4837845 -408.60861 0 569100 -408.60861 -408.60861 0.63641151 -0.55638157 1.3554804 1.1101357 -408.60861 0 569200 -408.60861 -408.60861 -0.14130044 -0.17002841 -0.078837883 -0.17503501 -408.60861 0 569300 -408.60861 -408.60861 -0.0014752686 -0.0058975106 0.00095990576 0.00051179907 -408.60861 0 569400 -408.60861 -408.60861 -5.4042402e-06 -7.8430905e-06 1.0021341e-05 -1.8390971e-05 -408.60861 0 569500 -408.60861 -408.60861 -2.1906592e-07 -2.7862322e-07 -3.5549612e-07 -2.3078401e-08 -408.60861 0 569562 -408.60861 -408.60861 -4.612383e-08 -8.6082992e-08 -1.7292206e-07 1.2063356e-07 -408.60861 0 Loop time of 1.1787 on 1 procs for 765 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 = -408.607767059 -408.608607391 -408.608607391 Force two-norm initial, final = 0.463947 2.019e-10 Force max component initial, final = 0.360944 1.47916e-10 Final line search alpha, max atom move = 1 1.47916e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 86.90 Neigh | 0.031015 | 0.031015 | 0.031015 | 0.0 | 2.63 Comm | 0.041033 | 0.041033 | 0.041033 | 0.0 | 3.48 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.07 Other | | 0.0813 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 569562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569562 -408.58011 -408.58011 108.03979 -167.17014 163.23612 328.05337 -408.58011 0 569600 -408.58059 -408.58059 56.878304 67.273645 61.772253 41.589012 -408.58059 0 569700 -408.58062 -408.58062 0.18491009 5.2797557 -7.3217423 2.5967169 -408.58062 0 569800 -408.58062 -408.58062 2.0345436 3.478082 1.4305277 1.195021 -408.58062 0 569900 -408.58062 -408.58062 -0.019541251 -0.0046371023 -0.0070812312 -0.046905419 -408.58062 0 569952 -408.58062 -408.58062 -0.0020850676 -0.014001431 -0.0046124036 0.012358632 -408.58062 0 Loop time of 0.529449 on 1 procs for 390 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 = -408.580112944 -408.580621867 -408.580621867 Force two-norm initial, final = 0.355452 1.70343e-05 Force max component initial, final = 0.280642 1.19806e-05 Final line search alpha, max atom move = 1 1.19806e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45839 | 0.45839 | 0.45839 | 0.0 | 86.58 Neigh | 0.015396 | 0.015396 | 0.015396 | 0.0 | 2.91 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 2.60 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.08 Other | | 0.04141 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569952 -408.56194 -408.56194 72.182013 -103.09247 104.3847 215.2538 -408.56194 0 570000 -408.56215 -408.56215 -6.6590776 -11.914169 -5.1300029 -2.9330607 -408.56215 0 570100 -408.56216 -408.56216 0.13547373 -0.034673345 0.34175399 0.099340547 -408.56216 0 570200 -408.56216 -408.56216 0.05059778 -0.016522604 0.11691021 0.051405738 -408.56216 0 570300 -408.56216 -408.56216 0.026422171 0.0049290664 0.049890607 0.024446839 -408.56216 0 570400 -408.56216 -408.56216 -3.9945904e-06 1.5636721e-05 2.3376481e-05 -5.0996973e-05 -408.56216 0 570431 -408.56216 -408.56216 -6.4943617e-06 -5.3878724e-06 -6.3552646e-06 -7.7399482e-06 -408.56216 0 Loop time of 0.844432 on 1 procs for 479 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 = -408.561940306 -408.562157509 -408.562157509 Force two-norm initial, final = 0.229999 9.9316e-09 Force max component initial, final = 0.184161 6.62166e-09 Final line search alpha, max atom move = 1 6.62166e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72431 | 0.72431 | 0.72431 | 0.0 | 85.78 Neigh | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.22 Comm | 0.016856 | 0.016856 | 0.016856 | 0.0 | 2.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.06 Other | | 0.08386 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 570431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570431 -408.55472 -408.55472 29.299929 -39.474961 41.513754 85.860993 -408.55472 0 570500 -408.55475 -408.55475 -0.49247182 -0.67136166 1.0109573 -1.8170111 -408.55475 0 570600 -408.55475 -408.55475 0.1947431 0.33007857 0.0078463351 0.24630439 -408.55475 0 570700 -408.55475 -408.55475 0.061513057 0.089685745 -0.036029848 0.13088328 -408.55475 0 570800 -408.55475 -408.55475 1.1282025e-05 -0.0063081581 0.0035444336 0.0027975706 -408.55475 0 570897 -408.55475 -408.55475 1.6597303e-06 1.1570492e-06 2.1717898e-06 1.650352e-06 -408.55475 0 Loop time of 1.06277 on 1 procs for 466 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 = -408.554715615 -408.554750478 -408.554750478 Force two-norm initial, final = 0.0911884 2.62889e-09 Force max component initial, final = 0.0734629 1.8582e-09 Final line search alpha, max atom move = 1 1.8582e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96104 | 0.96104 | 0.96104 | 0.0 | 90.43 Neigh | 0.009871 | 0.009871 | 0.009871 | 0.0 | 0.93 Comm | 0.031576 | 0.031576 | 0.031576 | 0.0 | 2.97 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.05963 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 570897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570897 -408.55985 -408.55985 -21.430623 18.601837 -21.86962 -61.024087 -408.55985 0 570900 -408.55986 -408.55986 11.571571 -10.545144 19.918227 25.34163 -408.55986 0 571000 -408.55987 -408.55987 -1.7606417 -0.57324475 -2.3773376 -2.3313427 -408.55987 0 571100 -408.55987 -408.55987 0.28909606 0.48428436 0.10617117 0.27683266 -408.55987 0 571200 -408.55987 -408.55987 -0.041015045 0.066927077 -0.12698955 -0.062982662 -408.55987 0 571300 -408.55987 -408.55987 0.0015777221 -0.0066098779 0.026864151 -0.015521107 -408.55987 0 571400 -408.55987 -408.55987 1.4466994e-06 -1.0049889e-05 -1.2912044e-05 2.7302031e-05 -408.55987 0 571500 -408.55987 -408.55987 -1.2174605e-07 -1.3309664e-07 -1.6083035e-07 -7.1311141e-08 -408.55987 0 571525 -408.55987 -408.55987 4.5426212e-09 9.0403126e-10 3.929335e-09 8.7944974e-09 -408.55987 0 Loop time of 0.981668 on 1 procs for 628 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 = -408.559854036 -408.559867089 -408.559867089 Force two-norm initial, final = 0.0591287 8.97006e-12 Force max component initial, final = 0.0522136 7.52486e-12 Final line search alpha, max atom move = 1 7.52486e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84593 | 0.84593 | 0.84593 | 0.0 | 86.17 Neigh | 0.0057409 | 0.0057409 | 0.0057409 | 0.0 | 0.58 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.19 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.07 Other | | 0.1077 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 571525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571525 -408.57518 -408.57518 -58.467567 85.211532 -82.95449 -177.65974 -408.57518 0 571600 -408.57532 -408.57532 7.8296271 5.803943 5.3344004 12.350538 -408.57532 0 571700 -408.57532 -408.57532 -0.83971636 -1.611875 -0.30237707 -0.60489699 -408.57532 0 571800 -408.57532 -408.57532 -0.55860476 -0.97353979 -0.30371535 -0.39855914 -408.57532 0 571900 -408.57532 -408.57532 -0.22941565 -0.73933379 0.034883833 0.016203023 -408.57532 0 572000 -408.57532 -408.57532 0.0007389801 -0.0090457807 0.0055330252 0.0057296958 -408.57532 0 572100 -408.57532 -408.57532 5.7932148e-05 5.8753923e-06 0.00018031523 -1.2394184e-05 -408.57532 0 572124 -408.57532 -408.57532 6.9386583e-06 -0.000145348 2.1948531e-05 0.00014421544 -408.57532 0 Loop time of 1.05526 on 1 procs for 599 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 = -408.575175496 -408.575324276 -408.575324276 Force two-norm initial, final = 0.18867 1.77691e-07 Force max component initial, final = 0.152007 1.24346e-07 Final line search alpha, max atom move = 1 1.24346e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89165 | 0.89165 | 0.89165 | 0.0 | 84.50 Neigh | 0.02886 | 0.02886 | 0.02886 | 0.0 | 2.73 Comm | 0.041507 | 0.041507 | 0.041507 | 0.0 | 3.93 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.09248 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 572124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572124 -408.60069 -408.60069 -96.842612 144.94941 -142.14037 -293.33688 -408.60069 0 572200 -408.60109 -408.60109 -3.6494775 -2.8841286 -10.094942 2.0306377 -408.60109 0 572300 -408.60111 -408.60111 -0.16556553 0.26283212 0.10519682 -0.86472551 -408.60111 0 572400 -408.60111 -408.60111 -0.10575502 -0.134706 -0.17034843 -0.012210636 -408.60111 0 572500 -408.60111 -408.60111 5.4671817e-06 0.00050985285 -0.00067976981 0.0001863185 -408.60111 0 572536 -408.60111 -408.60111 1.2493734e-06 -7.9954168e-06 -8.0323802e-06 1.9775917e-05 -408.60111 0 Loop time of 0.681115 on 1 procs for 412 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 = -408.600692488 -408.60110566 -408.60110566 Force two-norm initial, final = 0.314715 6.47142e-08 Force max component initial, final = 0.250969 1.69206e-08 Final line search alpha, max atom move = 1 1.69206e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59022 | 0.59022 | 0.59022 | 0.0 | 86.66 Neigh | 0.02471 | 0.02471 | 0.02471 | 0.0 | 3.63 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 2.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.05139 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 572536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572536 -408.63491 -408.63491 -128.84581 197.73551 -197.47261 -386.80032 -408.63491 0 572600 -408.63562 -408.63562 3.0507753 3.2838468 16.95656 -11.088081 -408.63562 0 572700 -408.63564 -408.63564 0.70491047 -1.3168001 -2.2048372 5.6363686 -408.63564 0 572800 -408.63564 -408.63564 0.88485411 1.0674673 0.59463014 0.99246492 -408.63564 0 572900 -408.63564 -408.63564 -0.0033365031 -0.002722613 -0.0029266589 -0.0043602374 -408.63564 0 573000 -408.63564 -408.63564 -1.2450929e-05 -1.8886253e-07 -8.3816284e-05 4.665236e-05 -408.63564 0 573067 -408.63564 -408.63564 5.3726617e-06 4.7318084e-07 7.8458142e-06 7.7989902e-06 -408.63564 0 Loop time of 1.05304 on 1 procs for 531 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 = -408.634905126 -408.635636832 -408.635636832 Force two-norm initial, final = 0.42072 9.63525e-09 Force max component initial, final = 0.330907 6.71199e-09 Final line search alpha, max atom move = 1 6.71199e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91965 | 0.91965 | 0.91965 | 0.0 | 87.33 Neigh | 0.026489 | 0.026489 | 0.026489 | 0.0 | 2.52 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 1.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.08844 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573067 -408.67455 -408.67455 -146.13656 253.34829 -245.69407 -446.06389 -408.67455 0 573100 -408.67545 -408.67545 -32.739573 -40.881546 -56.882301 -0.45487193 -408.67545 0 573200 -408.67555 -408.67555 -0.38939547 5.7577245 -3.0135051 -3.9124058 -408.67555 0 573300 -408.67555 -408.67555 -0.31763328 -0.73098274 0.11417179 -0.3360889 -408.67555 0 573400 -408.67555 -408.67555 -0.0048491378 -0.031987547 0.0052623922 0.012177741 -408.67555 0 573500 -408.67555 -408.67555 9.400673e-06 2.4935526e-05 2.8096583e-05 -2.483009e-05 -408.67555 0 573600 -408.67555 -408.67555 3.9888251e-07 3.7525594e-07 2.8857456e-07 5.3281703e-07 -408.67555 0 573647 -408.67555 -408.67555 9.7320267e-09 2.8271637e-09 4.0093024e-10 2.5967986e-08 -408.67555 0 Loop time of 0.733352 on 1 procs for 580 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 = -408.674553278 -408.675548673 -408.675548673 Force two-norm initial, final = 0.50065 2.32469e-11 Force max component initial, final = 0.381566 2.22155e-11 Final line search alpha, max atom move = 1 2.22155e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61404 | 0.61404 | 0.61404 | 0.0 | 83.73 Neigh | 0.028272 | 0.028272 | 0.028272 | 0.0 | 3.86 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 2.64 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.07096 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573647 -408.71629 -408.71629 -151.88206 294.04534 -288.18142 -461.51011 -408.71629 0 573655 -408.71744 -408.71744 -23.780777 -19.832448 -80.001958 28.492076 -408.71744 0 Loop time of 0.030591 on 1 procs for 8 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.716293231 -408.717439478 -408.717439478 Force two-norm initial, final = 0.543062 0.0852584 Force max component initial, final = 0.394733 0.0684282 Final line search alpha, max atom move = 1.85784e-06 1.27128e-07 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024599 | 0.024599 | 0.024599 | 0.0 | 80.41 Neigh | 0.0028503 | 0.0028503 | 0.0028503 | 0.0 | 9.32 Comm | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.002206 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 573655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573655 -408.75399 -408.75399 -159.07748 297.64128 -390.79419 -384.07952 -408.75399 0 573700 -408.75589 -408.75589 12.508923 13.956156 12.757651 10.812962 -408.75589 0 573800 -408.75607 -408.75607 -4.1493539 5.2199661 -8.4444068 -9.2236211 -408.75607 0 573900 -408.75608 -408.75608 -2.0316448 -2.2601168 -3.8808198 0.04600238 -408.75608 0 574000 -408.75608 -408.75608 -0.0041114233 -0.015561917 0.0072365343 -0.0040088873 -408.75608 0 574092 -408.75608 -408.75608 -1.9833664e-05 -1.6886668e-05 1.2805062e-05 -5.5419385e-05 -408.75608 0 Loop time of 0.665685 on 1 procs for 437 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.753994175 -408.756076102 -408.756076102 Force two-norm initial, final = 0.551314 2.25851e-07 Force max component initial, final = 0.334215 4.80311e-08 Final line search alpha, max atom move = 0.5 2.40155e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53634 | 0.53634 | 0.53634 | 0.0 | 80.57 Neigh | 0.046648 | 0.046648 | 0.046648 | 0.0 | 7.01 Comm | 0.027946 | 0.027946 | 0.027946 | 0.0 | 4.20 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.07 Other | | 0.05423 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574092 -408.78347 -408.78347 -98.344989 342.39938 -329.28001 -308.15434 -408.78347 0 574100 -408.7839 -408.7839 -19.026251 -34.254816 5.1828494 -28.006785 -408.7839 0 574200 -408.78403 -408.78403 2.5889766 -1.9433033 4.7947402 4.9154928 -408.78403 0 574300 -408.78403 -408.78403 0.26366245 0.72710207 0.34423767 -0.2803524 -408.78403 0 574400 -408.78403 -408.78403 0.009540967 -0.0016339119 0.0089686632 0.02128815 -408.78403 0 574500 -408.78403 -408.78403 -0.0022244225 -0.0015823525 -0.0022874017 -0.0028035133 -408.78403 0 574600 -408.78403 -408.78403 -3.3637229e-08 -3.7841013e-07 -2.5753521e-07 5.3503365e-07 -408.78403 0 574698 -408.78403 -408.78403 -4.4761132e-09 -5.0104278e-09 -2.3223406e-09 -6.0955712e-09 -408.78403 0 Loop time of 0.944619 on 1 procs for 606 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 = -408.783473491 -408.784034081 -408.784034081 Force two-norm initial, final = 0.491364 1.1139e-11 Force max component initial, final = 0.292789 5.21283e-12 Final line search alpha, max atom move = 1 5.21283e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77857 | 0.77857 | 0.77857 | 0.0 | 82.42 Neigh | 0.047413 | 0.047413 | 0.047413 | 0.0 | 5.02 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 3.53 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.0846 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 574698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574698 -408.79608 -408.79608 -43.527008 328.62721 -325.22121 -133.98702 -408.79608 0 574700 -408.79617 -408.79617 -18.913032 -12.06938 -37.992406 -6.6773095 -408.79617 0 574800 -408.79625 -408.79625 -0.91888265 -1.8539871 -1.1001517 0.19749091 -408.79625 0 574900 -408.79625 -408.79625 -0.6373997 0.5893582 -2.004374 -0.49718325 -408.79625 0 575000 -408.79625 -408.79625 0.32450623 0.16990305 0.47374295 0.32987268 -408.79625 0 575100 -408.79625 -408.79625 0.0078301917 -0.017532745 0.034178521 0.0068447997 -408.79625 0 575200 -408.79625 -408.79625 3.693227e-05 3.5545212e-05 3.9164185e-05 3.6087413e-05 -408.79625 0 575300 -408.79625 -408.79625 6.2282869e-08 2.5598617e-09 1.8991176e-07 -5.6230144e-09 -408.79625 0 575400 -408.79625 -408.79625 4.076614e-09 3.6855892e-10 2.938543e-09 8.9227402e-09 -408.79625 0 575421 -408.79625 -408.79625 -4.2023404e-09 3.4534483e-09 -9.7231378e-09 -6.3373317e-09 -408.79625 0 Loop time of 0.88394 on 1 procs for 723 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 = -408.796081896 -408.796251508 -408.796251508 Force two-norm initial, final = 0.413145 1.11121e-11 Force max component initial, final = 0.280991 8.31572e-12 Final line search alpha, max atom move = 1 8.31572e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76357 | 0.76357 | 0.76357 | 0.0 | 86.38 Neigh | 0.013624 | 0.013624 | 0.013624 | 0.0 | 1.54 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 4.33 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.08 Other | | 0.06759 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 575421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575421 -408.78587 -408.78587 38.935565 301.91155 -297.93763 112.83277 -408.78587 0 575500 -408.786 -408.786 -2.7870091 -2.4790416 -3.1038675 -2.7781182 -408.786 0 575600 -408.786 -408.786 0.32948831 0.14733395 0.33143462 0.50969635 -408.786 0 575700 -408.786 -408.786 0.001130392 0.0022359906 0.0007762991 0.00037888639 -408.786 0 575800 -408.786 -408.786 2.3349879e-07 -1.6683459e-06 1.3571169e-06 1.0117254e-06 -408.786 0 575898 -408.786 -408.786 1.696325e-08 2.0638253e-08 4.6086176e-09 2.5642878e-08 -408.786 0 Loop time of 0.846932 on 1 procs for 477 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 = -408.785873245 -408.785999222 -408.785999222 Force two-norm initial, final = 0.376516 2.99831e-11 Force max component initial, final = 0.25814 2.19245e-11 Final line search alpha, max atom move = 1 2.19245e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76259 | 0.76259 | 0.76259 | 0.0 | 90.04 Neigh | 0.0082481 | 0.0082481 | 0.0082481 | 0.0 | 0.97 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 1.73 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.0609 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575898 -408.74969 -408.74969 133.17212 249.89301 -251.81374 401.43709 -408.74969 0 575900 -408.74978 -408.74978 -2.256699 23.68261 31.30308 -61.755787 -408.74978 0 576000 -408.75048 -408.75048 -0.23547087 -2.758309 3.1339574 -1.082061 -408.75048 0 576100 -408.75048 -408.75048 0.74701178 0.2778189 -0.87908703 2.8423035 -408.75048 0 576200 -408.75048 -408.75048 0.32519685 0.48422456 0.28397571 0.20739027 -408.75048 0 576300 -408.75048 -408.75048 -0.0038795208 -0.005990233 -0.030868713 0.025220383 -408.75048 0 576400 -408.75048 -408.75048 -3.160059e-07 -2.0445497e-07 2.8293911e-06 -3.5729538e-06 -408.75048 0 576500 -408.75048 -408.75048 -4.0474712e-07 -3.4153742e-07 -2.6669219e-07 -6.0601174e-07 -408.75048 0 576600 -408.75048 -408.75048 1.3620945e-08 1.3414436e-08 1.3210231e-08 1.4238168e-08 -408.75048 0 576604 -408.75048 -408.75048 5.0068199e-09 1.9727047e-08 2.8796843e-09 -7.5862716e-09 -408.75048 0 Loop time of 1.3623 on 1 procs for 706 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 = -408.74968662 -408.750484681 -408.750484681 Force two-norm initial, final = 0.470618 2.05813e-11 Force max component initial, final = 0.343246 1.68668e-11 Final line search alpha, max atom move = 1 1.68668e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 81.33 Neigh | 0.048689 | 0.048689 | 0.048689 | 0.0 | 3.57 Comm | 0.069062 | 0.069062 | 0.069062 | 0.0 | 5.07 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1356 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 576604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576604 -408.68864 -408.68864 225.54855 178.489 -193.25604 691.41268 -408.68864 0 576700 -408.69086 -408.69086 4.351057 5.0815398 4.2687257 3.7029054 -408.69086 0 576800 -408.69087 -408.69087 0.10256855 0.031014348 0.41652418 -0.13983286 -408.69087 0 576900 -408.69087 -408.69087 0.19119965 0.22781602 -0.54515465 0.89093759 -408.69087 0 577000 -408.69087 -408.69087 0.03981238 0.057024459 0.027856547 0.034556134 -408.69087 0 577079 -408.69087 -408.69087 -0.00050946099 -3.1833858e-05 0.001186435 -0.0026829841 -408.69087 0 Loop time of 0.914813 on 1 procs for 475 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 = -408.688641679 -408.690869587 -408.690869587 Force two-norm initial, final = 0.659421 2.70861e-06 Force max component initial, final = 0.591245 2.29391e-06 Final line search alpha, max atom move = 1 2.29391e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79088 | 0.79088 | 0.79088 | 0.0 | 86.45 Neigh | 0.03578 | 0.03578 | 0.03578 | 0.0 | 3.91 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 1.98 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.06948 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 577079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577079 -408.60707 -408.60707 307.69013 101.16716 -129.8721 951.77534 -408.60707 0 577100 -408.61082 -408.61082 -101.69161 -82.902854 -129.73353 -92.438459 -408.61082 0 577200 -408.61113 -408.61113 1.4148549 0.096990028 2.7277105 1.4198642 -408.61113 0 577300 -408.61113 -408.61113 -0.089183748 0.99249719 -1.971817 0.71176853 -408.61113 0 577400 -408.61113 -408.61113 -0.068643311 -0.10609882 -0.53076491 0.43093379 -408.61113 0 577500 -408.61113 -408.61113 -0.18873805 -0.16998351 -0.17570099 -0.22052965 -408.61113 0 577600 -408.61113 -408.61113 -0.33530302 -0.41024864 -0.2539716 -0.34168883 -408.61113 0 577700 -408.61113 -408.61113 -0.031552541 -0.030130604 -0.044971074 -0.019555946 -408.61113 0 577800 -408.61113 -408.61113 0.0058181321 0.015471127 0.023264896 -0.021281627 -408.61113 0 577900 -408.61113 -408.61113 0.002837102 0.0027739487 0.0019610638 0.0037762936 -408.61113 0 578000 -408.61113 -408.61113 -0.00039734303 -0.00047363026 -0.00034500479 -0.00037339405 -408.61113 0 578100 -408.61113 -408.61113 3.94536e-05 5.4383341e-05 2.1303978e-05 4.2673482e-05 -408.61113 0 578136 -408.61113 -408.61113 1.4757456e-06 1.2978703e-06 1.3850955e-06 1.744271e-06 -408.61113 0 Loop time of 1.71588 on 1 procs for 1057 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 = -408.607065251 -408.6111343 -408.6111343 Force two-norm initial, final = 0.864357 2.34874e-09 Force max component initial, final = 0.814025 1.49151e-09 Final line search alpha, max atom move = 1 1.49151e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 85.08 Neigh | 0.045806 | 0.045806 | 0.045806 | 0.0 | 2.67 Comm | 0.067106 | 0.067106 | 0.067106 | 0.0 | 3.91 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.07 Other | | 0.1418 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 578136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578136 -408.51185 -408.51185 369.36429 28.147621 -68.465856 1148.4111 -408.51185 0 578200 -408.51742 -408.51742 -8.9547166 -13.359538 -8.5907419 -4.9138703 -408.51742 0 578300 -408.51758 -408.51758 7.2308588 0.65969539 11.724594 9.3082872 -408.51758 0 578400 -408.51759 -408.51759 1.6054445 0.82745668 1.250789 2.7380877 -408.51759 0 578500 -408.51759 -408.51759 0.27768451 0.12644643 3.3203049 -2.6136978 -408.51759 0 578600 -408.51759 -408.51759 0.005462509 0.090479749 -0.18816221 0.11406999 -408.51759 0 578700 -408.51759 -408.51759 -0.0028442412 0.00037610139 -0.0014460847 -0.0074627401 -408.51759 0 578781 -408.51759 -408.51759 0.00010890547 0.0014668582 -0.00057777382 -0.00056236792 -408.51759 0 Loop time of 1.3312 on 1 procs for 645 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 = -408.511849131 -408.517587749 -408.517587749 Force two-norm initial, final = 1.0302 1.63379e-06 Force max component initial, final = 0.982433 1.25544e-06 Final line search alpha, max atom move = 1 1.25544e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 79.95 Neigh | 0.14386 | 0.14386 | 0.14386 | 0.0 | 10.81 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 1.86 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.09739 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578781 -408.41032 -408.41032 406.29169 -33.577419 -21.506754 1273.9592 -408.41032 0 578800 -408.4163 -408.4163 -303.57818 -119.0243 -371.65569 -420.05454 -408.4163 0 578900 -408.41709 -408.41709 -43.992326 -87.247092 0.49871927 -45.228604 -408.41709 0 579000 -408.41712 -408.41712 -2.8452645 -3.4979052 -2.8379668 -2.1999213 -408.41712 0 579100 -408.41712 -408.41712 0.47924434 0.22351279 0.76997643 0.44424379 -408.41712 0 579200 -408.41712 -408.41712 -0.048601077 0.58499381 -0.40854441 -0.32225264 -408.41712 0 579300 -408.41712 -408.41712 -0.00018909117 -0.0022054039 0.0013431082 0.00029502224 -408.41712 0 579343 -408.41712 -408.41712 3.4921381e-06 -4.1845301e-05 5.094749e-05 1.3742251e-06 -408.41712 0 Loop time of 0.874463 on 1 procs for 562 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 = -408.41031884 -408.417120208 -408.417120208 Force two-norm initial, final = 1.1396 7.49638e-08 Force max component initial, final = 1.09016 4.36122e-08 Final line search alpha, max atom move = 1 4.36122e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72074 | 0.72074 | 0.72074 | 0.0 | 82.42 Neigh | 0.060562 | 0.060562 | 0.060562 | 0.0 | 6.93 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 2.64 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.08 Other | | 0.06925 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 579343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579343 -408.30942 -408.30942 415.34145 -75.32721 18.138694 1303.2129 -408.30942 0 579400 -408.3163 -408.3163 18.161331 73.751683 18.116976 -37.384667 -408.3163 0 579500 -408.31643 -408.31643 -0.54253394 -3.0892543 0.087431695 1.3742208 -408.31643 0 579600 -408.31643 -408.31643 0.12401114 0.30530663 -0.099007933 0.16573471 -408.31643 0 579700 -408.31643 -408.31643 -8.7962907e-05 -0.002581471 -0.0035732955 0.0058908778 -408.31643 0 579791 -408.31643 -408.31643 8.0848149e-07 7.7447679e-07 1.110122e-06 5.4084571e-07 -408.31643 0 Loop time of 0.92214 on 1 procs for 448 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 = -408.309420379 -408.316434871 -408.316434871 Force two-norm initial, final = 1.16669 3.451e-09 Force max component initial, final = 1.11557 9.50598e-10 Final line search alpha, max atom move = 1 9.50598e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68862 | 0.68862 | 0.68862 | 0.0 | 74.68 Neigh | 0.047174 | 0.047174 | 0.047174 | 0.0 | 5.12 Comm | 0.05167 | 0.05167 | 0.05167 | 0.0 | 5.60 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.06 Other | | 0.1341 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579791 -408.21452 -408.21452 399.31414 -107.78131 39.040895 1266.6828 -408.21452 0 579800 -408.21987 -408.21987 213.92209 192.6099 181.13222 268.02416 -408.21987 0 579900 -408.22102 -408.22102 -9.0376599 -13.240289 -11.541609 -2.3310815 -408.22102 0 580000 -408.22105 -408.22105 1.1883329 -4.1140316 4.6026808 3.0763495 -408.22105 0 580100 -408.22106 -408.22106 -0.019973101 0.13107991 -0.27840683 0.087407622 -408.22106 0 580200 -408.22106 -408.22106 -0.060973339 -0.035467399 -0.057458879 -0.08999374 -408.22106 0 580300 -408.22106 -408.22106 -0.00090295271 -0.0012564313 -0.0018805381 0.00042811132 -408.22106 0 580382 -408.22106 -408.22106 1.7422757e-06 -2.0637135e-05 1.6201702e-05 9.6622599e-06 -408.22106 0 Loop time of 1.42477 on 1 procs for 591 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.214524175 -408.221055276 -408.221055276 Force two-norm initial, final = 1.13567 2.41252e-08 Force max component initial, final = 1.08469 1.76821e-08 Final line search alpha, max atom move = 1 1.76821e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 83.57 Neigh | 0.052771 | 0.052771 | 0.052771 | 0.0 | 3.70 Comm | 0.080995 | 0.080995 | 0.080995 | 0.0 | 5.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.09962 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 580382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580382 -408.20545 -408.20545 62.364174 19.791112 -31.041822 198.34323 -408.20545 0 580400 -408.2056 -408.2056 -11.96087 -14.946024 -33.903694 12.967108 -408.2056 0 580500 -408.20562 -408.20562 2.2007568 0.14193167 4.7542901 1.7060488 -408.20562 0 580600 -408.20562 -408.20562 0.99043393 -0.064314587 0.92922981 2.1063866 -408.20562 0 580700 -408.20562 -408.20562 0.36779162 0.76068298 -0.35716257 0.69985444 -408.20562 0 580800 -408.20562 -408.20562 -0.011792904 0.06541029 -0.074925007 -0.025863996 -408.20562 0 580900 -408.20562 -408.20562 -0.0064868585 -0.0050000721 -0.0064186962 -0.0080418071 -408.20562 0 581000 -408.20562 -408.20562 -0.00016003548 -0.00011530345 -0.00023097306 -0.00013382992 -408.20562 0 581100 -408.20562 -408.20562 -1.1967747e-07 4.19175e-07 5.0236121e-07 -1.2805686e-06 -408.20562 0 581186 -408.20562 -408.20562 -2.7426788e-08 -6.1553253e-08 -1.4839021e-08 -5.8880903e-09 -408.20562 0 Loop time of 1.87054 on 1 procs for 804 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 = -408.205454157 -408.205622594 -408.205622594 Force two-norm initial, final = 0.179829 5.46388e-11 Force max component initial, final = 0.169907 5.27316e-11 Final line search alpha, max atom move = 1 5.27316e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 83.84 Neigh | 0.029288 | 0.029288 | 0.029288 | 0.0 | 1.57 Comm | 0.070025 | 0.070025 | 0.070025 | 0.0 | 3.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.2019 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 581186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581186 -408.11185 -408.11185 375.99937 -115.05216 46.325413 1196.7249 -408.11185 0 581187 -408.11185 -408.11185 375.99937 -115.05216 46.325413 1196.7249 -408.11185 0 Loop time of 0.038898 on 1 procs for 1 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.111849185 -408.111849185 -408.111849185 Force two-norm initial, final = 1.0733 1.0733 Force max component initial, final = 1.02521 1.02521 Final line search alpha, max atom move = 9.30221e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035621 | 0.035621 | 0.035621 | 0.0 | 91.58 Neigh | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 2.31 Comm | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.05 Other | | 0.001689 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581187 -408.01839 -408.01839 749.40858 -244.41703 105.30861 2387.3342 -408.01839 0 581200 -408.03594 -408.03594 223.68243 -8.809214 200.21971 479.63679 -408.03594 0 581300 -408.03965 -408.03965 -6.1334138 -9.3794675 4.5095184 -13.530292 -408.03965 0 581400 -408.03967 -408.03967 0.34585582 -1.3551449 2.0887105 0.30400181 -408.03967 0 581500 -408.03968 -408.03968 -0.1040873 0.61982682 0.66873714 -1.6008259 -408.03968 0 581600 -408.03968 -408.03968 0.25842642 0.82153045 -0.090065403 0.043814203 -408.03968 0 581700 -408.03968 -408.03968 0.36648696 0.15319168 0.41790021 0.52836898 -408.03968 0 581800 -408.03968 -408.03968 0.28556835 0.22132589 0.63217122 0.0032079422 -408.03968 0 581900 -408.03968 -408.03968 0.78669732 1.0127278 0.82461766 0.52274646 -408.03968 0 582000 -408.03968 -408.03968 0.0030072637 -0.44266629 0.21791971 0.23376837 -408.03968 0 582100 -408.03968 -408.03968 0.0053770249 0.0060281003 0.0037054645 0.0063975099 -408.03968 0 582200 -408.03968 -408.03968 0.0066471025 0.0084398027 0.003319289 0.0081822158 -408.03968 0 582300 -408.03968 -408.03968 3.0198166e-08 -8.1188126e-09 2.7953503e-08 7.0759809e-08 -408.03968 0 582400 -408.03968 -408.03968 -5.25832e-09 -1.3767131e-09 -4.5869371e-09 -9.8113099e-09 -408.03968 0 582415 -408.03968 -408.03968 2.1373836e-08 1.1745253e-08 3.0283685e-08 2.2092572e-08 -408.03968 0 Loop time of 2.15125 on 1 procs for 1228 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.018386981 -408.039676064 -408.039676064 Force two-norm initial, final = 2.14273 3.37294e-11 Force max component initial, final = 2.04519 2.59588e-11 Final line search alpha, max atom move = 1 2.59588e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7768 | 1.7768 | 1.7768 | 0.0 | 82.59 Neigh | 0.072764 | 0.072764 | 0.072764 | 0.0 | 3.38 Comm | 0.0924 | 0.0924 | 0.0924 | 0.0 | 4.30 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.06 Other | | 0.2077 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 582415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582415 -407.97063 -407.97063 288.16801 -103.60497 53.992188 914.11682 -407.97063 0 582437 -407.97359 -407.97359 79.345232 78.042325 91.973 68.02037 -407.97359 0 Loop time of 0.0487869 on 1 procs for 22 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.970633274 -407.973592084 -407.973592084 Force two-norm initial, final = 0.820862 0.121074 Force max component initial, final = 0.783646 0.0788633 Final line search alpha, max atom move = 4.8371e-07 3.8147e-08 Iterations, force evaluations = 22 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037238 | 0.037238 | 0.037238 | 0.0 | 76.33 Neigh | 0.0064268 | 0.0064268 | 0.0064268 | 0.0 | 13.17 Comm | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.06 Other | | 0.003526 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 582437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582437 -407.91722 -407.91722 317.41597 -15.493188 137.1972 830.5439 -407.91722 0 582500 -407.92063 -407.92063 -44.086873 -116.56569 3.4018498 -19.096778 -407.92063 0 582600 -407.92078 -407.92078 -2.6241812 -4.2305352 -2.8485474 -0.79346099 -407.92078 0 582700 -407.92078 -407.92078 1.2666629 -0.067850831 0.93408222 2.9337574 -407.92078 0 582800 -407.92078 -407.92078 0.46877551 0.5767851 0.49895056 0.33059086 -407.92078 0 582900 -407.92078 -407.92078 -0.44152601 -0.66075206 0.12369898 -0.78752496 -407.92078 0 583000 -407.92078 -407.92078 -0.16098837 0.11744985 -0.47264449 -0.12777046 -407.92078 0 583027 -407.92078 -407.92078 0.081317281 0.0126148 0.10079723 0.13053981 -407.92078 0 Loop time of 1.21864 on 1 procs for 590 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 = -407.917224627 -407.920781856 -407.920781856 Force two-norm initial, final = 0.748229 0.000168084 Force max component initial, final = 0.712157 0.000111935 Final line search alpha, max atom move = 1 0.000111935 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98153 | 0.98153 | 0.98153 | 0.0 | 80.54 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 8.79 Comm | 0.038095 | 0.038095 | 0.038095 | 0.0 | 3.13 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.05 Other | | 0.09111 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 583027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583027 -407.87926 -407.87926 178.39231 -69.649552 37.876726 566.94975 -407.87926 0 583100 -407.88051 -407.88051 65.004815 8.5177236 78.560303 107.93642 -407.88051 0 583200 -407.88054 -407.88054 0.12676209 0.077238176 0.11784875 0.18519933 -407.88054 0 583300 -407.88054 -407.88054 -0.15678499 -0.13254348 -0.091625518 -0.24618598 -407.88054 0 583400 -407.88054 -407.88054 0.013352459 0.0258286 0.020234803 -0.006006027 -407.88054 0 583500 -407.88054 -407.88054 0.00039515646 0.00042943561 0.00036946944 0.00038656434 -407.88054 0 583600 -407.88054 -407.88054 2.4088984e-07 7.5545698e-07 4.8887538e-07 -5.2166283e-07 -407.88054 0 583700 -407.88054 -407.88054 -1.2370089e-08 1.684339e-08 -3.3350846e-08 -2.0602811e-08 -407.88054 0 583770 -407.88054 -407.88054 -8.0794392e-09 3.5345451e-09 1.390855e-09 -2.9163718e-08 -407.88054 0 Loop time of 1.62991 on 1 procs for 743 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 = -407.87925818 -407.880542139 -407.880542139 Force two-norm initial, final = 0.509422 2.54005e-11 Force max component initial, final = 0.486289 2.50136e-11 Final line search alpha, max atom move = 1 2.50136e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 85.49 Neigh | 0.042551 | 0.042551 | 0.042551 | 0.0 | 2.61 Comm | 0.044177 | 0.044177 | 0.044177 | 0.0 | 2.71 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.05 Other | | 0.1488 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 583770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583770 -407.85285 -407.85285 119.63305 -49.350351 24.928523 383.32099 -407.85285 0 583800 -407.85339 -407.85339 -8.2443083 -7.8086739 -15.495629 -1.428622 -407.85339 0 583900 -407.85344 -407.85344 0.93503644 2.1978814 1.0540707 -0.44684273 -407.85344 0 584000 -407.85344 -407.85344 -0.13746443 0.067466964 -0.35473354 -0.12512672 -407.85344 0 584100 -407.85344 -407.85344 -0.44036188 -0.80723151 -0.42983721 -0.084016921 -407.85344 0 584200 -407.85344 -407.85344 -0.034092498 -0.048380332 -0.017938802 -0.03595836 -407.85344 0 584300 -407.85344 -407.85344 -9.7884207e-06 -2.5895924e-05 -1.8922193e-05 1.5452855e-05 -407.85344 0 584368 -407.85344 -407.85344 -8.0331792e-06 -1.2031202e-05 -2.4845789e-06 -9.5837565e-06 -407.85344 0 Loop time of 1.12474 on 1 procs for 598 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 = -407.852850517 -407.853444814 -407.853444814 Force two-norm initial, final = 0.344647 1.54764e-08 Force max component initial, final = 0.328848 1.03233e-08 Final line search alpha, max atom move = 1 1.03233e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99137 | 0.99137 | 0.99137 | 0.0 | 88.14 Neigh | 0.0255 | 0.0255 | 0.0255 | 0.0 | 2.27 Comm | 0.030807 | 0.030807 | 0.030807 | 0.0 | 2.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.07631 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584368 -407.83831 -407.83831 66.972591 -25.923203 13.472863 213.36811 -407.83831 0 584400 -407.83847 -407.83847 -16.345827 -16.805611 -18.658928 -13.57294 -407.83847 0 584500 -407.83848 -407.83848 -0.70173082 -0.50752573 -0.83784631 -0.75982043 -407.83848 0 584600 -407.83848 -407.83848 -1.0522543 -0.57103263 -1.5686338 -1.0170964 -407.83848 0 584700 -407.83848 -407.83848 -0.10258309 0.033580796 -0.22839186 -0.11293819 -407.83848 0 584800 -407.83848 -407.83848 -0.0053077693 0.00050411583 -0.0082072625 -0.0082201614 -407.83848 0 584824 -407.83848 -407.83848 -0.00090681736 0.0030495372 -0.0029508581 -0.0028191312 -407.83848 0 Loop time of 0.574991 on 1 procs for 456 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 = -407.838308071 -407.838482836 -407.838482836 Force two-norm initial, final = 0.191072 1.57589e-05 Force max component initial, final = 0.183071 3.97311e-06 Final line search alpha, max atom move = 1 3.97311e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49544 | 0.49544 | 0.49544 | 0.0 | 86.17 Neigh | 0.015606 | 0.015606 | 0.015606 | 0.0 | 2.71 Comm | 0.015702 | 0.015702 | 0.015702 | 0.0 | 2.73 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.0476 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 584824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584824 -407.83676 -407.83676 7.5598902 -2.455846 0.98043957 24.155077 -407.83676 0 584900 -407.83676 -407.83676 0.054022393 0.069532708 -0.062801567 0.15533604 -407.83676 0 585000 -407.83676 -407.83676 0.0086490648 0.023709897 0.0053952905 -0.0031579928 -407.83676 0 585100 -407.83676 -407.83676 -3.7751248e-05 9.924575e-05 -2.1379469e-05 -0.00019112003 -407.83676 0 585200 -407.83676 -407.83676 -6.0429441e-07 1.1557145e-06 -2.6026806e-06 -3.6591709e-07 -407.83676 0 585294 -407.83676 -407.83676 1.7371178e-08 1.8997862e-08 5.4176762e-10 3.2573903e-08 -407.83676 0 Loop time of 1.01936 on 1 procs for 470 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 = -407.836756027 -407.83675845 -407.83675845 Force two-norm initial, final = 0.0216296 3.25658e-11 Force max component initial, final = 0.0207266 2.79505e-11 Final line search alpha, max atom move = 1 2.79505e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95075 | 0.95075 | 0.95075 | 0.0 | 93.27 Neigh | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 1.54 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.05 Other | | 0.05137 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 585294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585294 -407.84759 -407.84759 -47.358402 20.524251 -11.147824 -151.45163 -407.84759 0 585300 -407.84765 -407.84765 40.664533 14.613994 80.121311 27.258294 -407.84765 0 585400 -407.84768 -407.84768 0.57036658 -1.5417955 -0.48445669 3.7373519 -407.84768 0 585500 -407.84768 -407.84768 0.052599259 0.069981528 0.066237997 0.021578251 -407.84768 0 585600 -407.84768 -407.84768 1.2092202e-05 0.00072103963 0.00050690093 -0.001191664 -407.84768 0 585700 -407.84768 -407.84768 6.3091191e-08 1.9143092e-07 1.1760074e-07 -1.197581e-07 -407.84768 0 585771 -407.84768 -407.84768 -2.6631534e-09 1.9362746e-08 -9.6235389e-09 -1.7728667e-08 -407.84768 0 Loop time of 0.933532 on 1 procs for 477 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 = -407.847585107 -407.847680946 -407.847680946 Force two-norm initial, final = 0.136321 2.66513e-11 Force max component initial, final = 0.129957 1.66135e-11 Final line search alpha, max atom move = 1 1.66135e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83074 | 0.83074 | 0.83074 | 0.0 | 88.99 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 1.39 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 1.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.07237 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 585771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585771 -407.87084 -407.87084 -101.11082 42.306679 -22.681237 -322.95791 -407.87084 0 585776 -407.8711 -407.8711 72.75531 -93.708157 44.688954 267.28513 -407.8711 0 Loop time of 0.0452101 on 1 procs for 5 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.870838157 -407.871095269 -407.871095269 Force two-norm initial, final = 0.290491 0.254905 Force max component initial, final = 0.277107 0.229379 Final line search alpha, max atom move = 1.66305e-07 3.8147e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03859 | 0.03859 | 0.03859 | 0.0 | 85.36 Neigh | 0.0036869 | 0.0036869 | 0.0036869 | 0.0 | 8.16 Comm | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001964 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585776 -407.90571 -407.90571 -79.452826 -34.20073 12.192174 -216.34992 -407.90571 0 585800 -407.90785 -407.90785 108.26134 44.169858 177.66725 102.94692 -407.90785 0 585818 -407.90841 -407.90841 69.201928 35.470376 49.337798 122.79761 -407.90841 0 Loop time of 0.156361 on 1 procs for 42 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.905709385 -407.908414474 -407.908414474 Force two-norm initial, final = 0.260522 0.118877 Force max component initial, final = 0.18561 0.10534 Final line search alpha, max atom move = 7.24266e-07 7.62939e-08 Iterations, force evaluations = 42 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13657 | 0.13657 | 0.13657 | 0.0 | 87.34 Neigh | 0.011393 | 0.011393 | 0.011393 | 0.0 | 7.29 Comm | 0.0026124 | 0.0026124 | 0.0026124 | 0.0 | 1.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Other | | 0.005703 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 585818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585818 -407.95524 -407.95524 -133.20357 113.26371 7.8753441 -520.74976 -407.95524 0 585900 -407.95808 -407.95808 -8.6441926 -12.416078 -14.785325 1.2688246 -407.95808 0 586000 -407.95814 -407.95814 4.4520321 3.0981201 7.6379743 2.6200018 -407.95814 0 586100 -407.95814 -407.95814 1.0204695 1.0673099 0.99257697 1.0015217 -407.95814 0 586200 -407.95814 -407.95814 0.74677353 1.0076435 0.78057474 0.4521023 -407.95814 0 586300 -407.95814 -407.95814 -0.0081104929 0.047102166 -0.13142312 0.059989474 -407.95814 0 586400 -407.95814 -407.95814 0.0034297673 0.0051028909 0.0024896007 0.0026968104 -407.95814 0 586500 -407.95814 -407.95814 -5.6114788e-06 -6.8664948e-05 0.00015440139 -0.00010257088 -407.95814 0 586579 -407.95814 -407.95814 -2.6138834e-06 3.9535396e-06 1.3532545e-06 -1.3148444e-05 -407.95814 0 Loop time of 1.9762 on 1 procs for 761 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 = -407.95524464 -407.958136735 -407.958136735 Force two-norm initial, final = 0.48565 1.19182e-08 Force max component initial, final = 0.446671 1.12783e-08 Final line search alpha, max atom move = 1 1.12783e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.672 | 1.672 | 1.672 | 0.0 | 84.61 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 6.01 Comm | 0.059654 | 0.059654 | 0.059654 | 0.0 | 3.02 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.1248 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 586579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586579 -408.01731 -408.01731 -252.78369 88.463605 -47.684986 -799.1297 -408.01731 0 586600 -408.01977 -408.01977 -103.37365 -191.61688 -109.30998 -9.1941007 -408.01977 0 586700 -408.02013 -408.02013 1.2524659 0.78591904 -0.96294683 3.9344256 -408.02013 0 586800 -408.02013 -408.02013 0.60795295 0.26118247 0.96109254 0.60158384 -408.02013 0 586900 -408.02013 -408.02013 0.2308814 0.66714356 -0.13992051 0.16542115 -408.02013 0 587000 -408.02013 -408.02013 -0.083817743 -0.16473807 -0.10001583 0.013300663 -408.02013 0 587100 -408.02013 -408.02013 -0.013161905 -0.0039509384 -0.016664105 -0.018870672 -408.02013 0 587199 -408.02013 -408.02013 0.0037863816 0.012943298 0.0053774074 -0.0069615609 -408.02013 0 Loop time of 1.01551 on 1 procs for 620 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 = -408.017310837 -408.020132635 -408.020132635 Force two-norm initial, final = 0.717128 2.29602e-05 Force max component initial, final = 0.685319 1.10956e-05 Final line search alpha, max atom move = 1 1.10956e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86809 | 0.86809 | 0.86809 | 0.0 | 85.48 Neigh | 0.049363 | 0.049363 | 0.049363 | 0.0 | 4.86 Comm | 0.036689 | 0.036689 | 0.036689 | 0.0 | 3.61 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.06063 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587199 -408.09059 -408.09059 -297.32061 94.302853 -51.914907 -934.34978 -408.09059 0 587200 -408.09078 -408.09078 258.63503 395.64881 321.18457 59.071705 -408.09078 0 587300 -408.09446 -408.09446 -17.569074 -24.749205 -31.920647 3.962631 -408.09446 0 587400 -408.09451 -408.09451 1.7438563 2.5183762 0.25477573 2.4584169 -408.09451 0 587500 -408.09451 -408.09451 1.0875214 -0.44398191 0.69682725 3.0097189 -408.09451 0 587600 -408.09451 -408.09451 0.073330869 -0.1424593 0.057128145 0.30532376 -408.09451 0 587700 -408.09451 -408.09451 0.045270584 0.050397331 0.031656532 0.053757889 -408.09451 0 587800 -408.09451 -408.09451 0.058759368 0.017839849 0.10898107 0.049457187 -408.09451 0 587807 -408.09451 -408.09451 -0.022597645 -0.040235314 -0.027572719 1.5097069e-05 -408.09451 0 Loop time of 1.13538 on 1 procs for 608 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 = -408.090589187 -408.094514162 -408.094514162 Force two-norm initial, final = 0.837834 4.46981e-05 Force max component initial, final = 0.801059 3.44796e-05 Final line search alpha, max atom move = 1 3.44796e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96322 | 0.96322 | 0.96322 | 0.0 | 84.84 Neigh | 0.038443 | 0.038443 | 0.038443 | 0.0 | 3.39 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 1.88 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.05 Other | | 0.1116 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587807 -408.17469 -408.17469 -332.23909 98.297227 -47.010176 -1048.0043 -408.17469 0 587900 -408.17966 -408.17966 -30.726786 5.6064632 -52.816438 -44.970383 -408.17966 0 588000 -408.17972 -408.17972 -2.1751995 -2.7072403 -1.659348 -2.1590101 -408.17972 0 588100 -408.17972 -408.17972 -0.48509561 -2.0087815 -0.48753867 1.0410334 -408.17972 0 588200 -408.17972 -408.17972 -0.24237019 -0.1153341 -0.31972326 -0.2920532 -408.17972 0 588300 -408.17972 -408.17972 -1.1946117e-05 -0.00032335483 0.00041149639 -0.00012397991 -408.17972 0 588400 -408.17972 -408.17972 -1.0212832e-07 1.0974379e-07 -8.8536027e-08 -3.2759272e-07 -408.17972 0 588457 -408.17972 -408.17972 5.3473653e-09 2.1069389e-08 1.6997539e-10 -5.1972684e-09 -408.17972 0 Loop time of 1.53436 on 1 procs for 650 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 = -408.174693256 -408.179720967 -408.179720967 Force two-norm initial, final = 0.939142 2.93562e-11 Force max component initial, final = 0.898213 1.80485e-11 Final line search alpha, max atom move = 1 1.80485e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 81.45 Neigh | 0.08152 | 0.08152 | 0.08152 | 0.0 | 5.31 Comm | 0.046857 | 0.046857 | 0.046857 | 0.0 | 3.05 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.05 Other | | 0.1553 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 93 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588457 -408.26831 -408.26831 -360.62806 89.057409 -37.020325 -1133.9213 -408.26831 0 588500 -408.27404 -408.27404 -16.130278 -27.909371 -98.248006 77.766544 -408.27404 0 588600 -408.2743 -408.2743 34.654834 59.897658 1.0381925 43.028651 -408.2743 0 588700 -408.27431 -408.27431 1.4724574 2.1662992 -0.27810108 2.5291742 -408.27431 0 588800 -408.27431 -408.27431 0.33400726 -0.18816189 0.51723949 0.67294417 -408.27431 0 588900 -408.27431 -408.27431 0.79098595 0.74065264 0.15276174 1.4795435 -408.27431 0 589000 -408.27431 -408.27431 0.20896597 0.14587234 0.35415834 0.12686722 -408.27431 0 589100 -408.27431 -408.27431 0.076794241 0.095997828 0.031694815 0.10269008 -408.27431 0 589200 -408.27431 -408.27431 0.00021713675 -0.001299941 0.013626571 -0.01167522 -408.27431 0 589237 -408.27431 -408.27431 -0.00060397431 0.00067078979 0.00057813199 -0.0030608447 -408.27431 0 Loop time of 1.4914 on 1 procs for 780 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 = -408.268311105 -408.274308687 -408.274308687 Force two-norm initial, final = 1.01508 2.89783e-06 Force max component initial, final = 0.97151 2.62285e-06 Final line search alpha, max atom move = 1 2.62285e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 84.31 Neigh | 0.079594 | 0.079594 | 0.079594 | 0.0 | 5.34 Comm | 0.059245 | 0.059245 | 0.059245 | 0.0 | 3.97 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.0941 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 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 : 589237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589237 -408.36873 -408.36873 -377.16185 67.815523 -18.129361 -1181.1717 -408.36873 0 589300 -408.37512 -408.37512 -42.949403 -35.159001 -82.318625 -11.370583 -408.37512 0 589400 -408.37594 -408.37594 -1.2627237 -2.9229083 -2.8039462 1.9386833 -408.37594 0 589500 -408.37594 -408.37594 0.013416117 -4.4966406 1.885535 2.6513539 -408.37594 0 589600 -408.37594 -408.37594 0.5560195 0.63900822 0.46268038 0.56636989 -408.37594 0 589700 -408.37594 -408.37594 0.0037397125 0.016490157 -0.00093935225 -0.004331667 -408.37594 0 589800 -408.37594 -408.37594 0.013566064 0.013847718 0.024942606 0.0019078693 -408.37594 0 589900 -408.37594 -408.37594 0.0048417252 0.0024855701 0.0048043782 0.0072352273 -408.37594 0 590000 -408.37594 -408.37594 5.5596907e-07 4.8699229e-05 4.8957315e-05 -9.5988637e-05 -408.37594 0 590043 -408.37594 -408.37594 1.4868205e-08 -9.186275e-08 -4.1036317e-07 5.4683054e-07 -408.37594 0 Loop time of 1.65822 on 1 procs for 806 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 = -408.368732643 -408.375943035 -408.375943035 Force two-norm initial, final = 1.05632 6.61702e-10 Force max component initial, final = 1.01162 4.68425e-10 Final line search alpha, max atom move = 1 4.68425e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 79.80 Neigh | 0.14724 | 0.14724 | 0.14724 | 0.0 | 8.88 Comm | 0.046707 | 0.046707 | 0.046707 | 0.0 | 2.82 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.06 Other | | 0.1399 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 590043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590043 -408.47189 -408.47189 -374.49767 33.088335 11.958393 -1168.5397 -408.47189 0 590100 -408.47902 -408.47902 29.52679 15.307715 61.246609 12.026044 -408.47902 0 590200 -408.47916 -408.47916 -2.9520497 -5.5309865 1.2224841 -4.5476466 -408.47916 0 590300 -408.47916 -408.47916 0.032543729 -0.023290166 0.015481498 0.10543985 -408.47916 0 590400 -408.47916 -408.47916 -0.32174013 -0.15841829 -0.31422345 -0.49257863 -408.47916 0 590500 -408.47916 -408.47916 0.00089520727 0.002188891 0.0020676906 -0.0015709597 -408.47916 0 590600 -408.47916 -408.47916 -1.5065651e-06 2.2480831e-08 -3.9972806e-06 -5.4489544e-07 -408.47916 0 590700 -408.47916 -408.47916 -3.1732077e-08 1.216324e-07 -7.603364e-08 -1.4079499e-07 -408.47916 0 590756 -408.47916 -408.47916 5.6487149e-10 -4.8426031e-09 2.4376557e-09 4.0995619e-09 -408.47916 0 Loop time of 1.41263 on 1 procs for 713 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 = -408.471894891 -408.479164683 -408.479164683 Force two-norm initial, final = 1.04523 6.27213e-12 Force max component initial, final = 1.00043 4.14356e-12 Final line search alpha, max atom move = 1 4.14356e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 82.28 Neigh | 0.087574 | 0.087574 | 0.087574 | 0.0 | 6.20 Comm | 0.030444 | 0.030444 | 0.030444 | 0.0 | 2.16 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.1312 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 590756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590756 -408.5723 -408.5723 -357.00284 -18.33354 51.623785 -1104.2988 -408.5723 0 590800 -408.57889 -408.57889 -7.5946848 -5.3383723 -3.3110871 -14.134595 -408.57889 0 590900 -408.57916 -408.57916 7.6706282 -3.5094357 28.101844 -1.5805238 -408.57916 0 591000 -408.57916 -408.57916 -0.61224035 -1.9881965 0.76886744 -0.61739204 -408.57916 0 591100 -408.57916 -408.57916 -0.15907625 -0.071962426 -0.31899551 -0.086270802 -408.57916 0 591200 -408.57916 -408.57916 0.027876331 0.020696618 0.035749943 0.02718243 -408.57916 0 591300 -408.57916 -408.57916 0.00096481278 -0.0033885119 0.0041137206 0.0021692296 -408.57916 0 591383 -408.57916 -408.57916 -0.00014167316 -0.001133136 0.00039407076 0.00031404576 -408.57916 0 Loop time of 1.10625 on 1 procs for 627 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 = -408.572299333 -408.579159495 -408.579159495 Force two-norm initial, final = 0.989381 1.07068e-06 Force max component initial, final = 0.945093 9.69281e-07 Final line search alpha, max atom move = 1 9.69281e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82883 | 0.82883 | 0.82883 | 0.0 | 74.92 Neigh | 0.12261 | 0.12261 | 0.12261 | 0.0 | 11.08 Comm | 0.027703 | 0.027703 | 0.027703 | 0.0 | 2.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.07 Other | | 0.1262 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591383 -408.66293 -408.66293 -314.96585 -81.748232 107.72601 -970.87532 -408.66293 0 591400 -408.66772 -408.66772 44.454331 45.618029 43.855726 43.889237 -408.66772 0 591500 -408.66825 -408.66825 0.25667263 5.0440017 1.1172433 -5.3912271 -408.66825 0 591600 -408.66829 -408.66829 0.45576473 1.3690886 0.99149519 -0.99328963 -408.66829 0 591700 -408.66829 -408.66829 0.10738801 -0.06910883 0.014632591 0.37664026 -408.66829 0 591800 -408.66829 -408.66829 -0.00014007272 -0.0084978487 0.0037044899 0.0043731406 -408.66829 0 591900 -408.66829 -408.66829 -1.6056081e-05 0.00025290316 -0.00012497412 -0.00017609729 -408.66829 0 592000 -408.66829 -408.66829 -2.1121667e-07 3.8448434e-07 6.1301039e-06 -7.1482382e-06 -408.66829 0 592100 -408.66829 -408.66829 2.7435826e-09 -3.3509015e-08 3.6091366e-08 5.6483966e-09 -408.66829 0 592200 -408.66829 -408.66829 -5.9196701e-09 8.4320821e-09 -3.2553171e-08 6.3620788e-09 -408.66829 0 592202 -408.66829 -408.66829 -9.8388037e-10 3.4175836e-09 -4.7718899e-09 -1.5973348e-09 -408.66829 0 Loop time of 1.83108 on 1 procs for 819 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 = -408.662931208 -408.668285861 -408.668285861 Force two-norm initial, final = 0.877393 6.94149e-12 Force max component initial, final = 0.830637 4.08106e-12 Final line search alpha, max atom move = 1 4.08106e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5848 | 1.5848 | 1.5848 | 0.0 | 86.55 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 2.43 Comm | 0.048292 | 0.048292 | 0.048292 | 0.0 | 2.64 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.1522 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 592202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592202 -408.73635 -408.73635 -251.90281 -155.41853 170.9046 -771.19451 -408.73635 0 592300 -408.73994 -408.73994 -8.6763978 -28.498033 6.6484789 -4.1796397 -408.73994 0 592400 -408.73998 -408.73998 -0.10539495 -0.047852253 -0.15609566 -0.11223692 -408.73998 0 592500 -408.73998 -408.73998 0.015283818 0.11863343 -0.14854839 0.075766423 -408.73998 0 592600 -408.73998 -408.73998 -0.0028407028 -0.008192017 -0.0061878163 0.005857725 -408.73998 0 592700 -408.73998 -408.73998 -0.00011616509 -0.0002498104 -0.00047916623 0.00038048137 -408.73998 0 592800 -408.73998 -408.73998 -7.1875241e-07 -6.8832271e-07 -6.9608846e-07 -7.7184605e-07 -408.73998 0 592900 -408.73998 -408.73998 7.1476088e-08 6.7560045e-08 9.0473553e-09 1.3782086e-07 -408.73998 0 592944 -408.73998 -408.73998 3.3778449e-09 1.4880689e-10 1.699289e-09 8.2854388e-09 -408.73998 0 Loop time of 1.82916 on 1 procs for 742 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 = -408.736347465 -408.739977385 -408.739977385 Force two-norm initial, final = 0.719256 9.34573e-12 Force max component initial, final = 0.659621 7.08812e-12 Final line search alpha, max atom move = 1 7.08812e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 83.25 Neigh | 0.11526 | 0.11526 | 0.11526 | 0.0 | 6.30 Comm | 0.029579 | 0.029579 | 0.029579 | 0.0 | 1.62 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.1605 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 592944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592944 -408.78626 -408.78626 -167.6666 -223.56629 237.70819 -517.14171 -408.78626 0 593000 -408.78842 -408.78842 -3.3761828 -2.6110761 -3.0152095 -4.5022628 -408.78842 0 593100 -408.78845 -408.78845 5.6892301 2.3734806 13.259815 1.4343947 -408.78845 0 593200 -408.78845 -408.78845 -1.0853089 -1.6446337 0.32430317 -1.9355961 -408.78845 0 593300 -408.78845 -408.78845 0.0080049083 -0.28493244 -0.15726523 0.46621239 -408.78845 0 593400 -408.78845 -408.78845 -0.0017885169 -0.00035025156 -0.0014968467 -0.0035184525 -408.78845 0 593500 -408.78845 -408.78845 -0.00025122403 -0.00028504576 -0.00011769125 -0.0003509351 -408.78845 0 593521 -408.78845 -408.78845 9.4225983e-05 -0.00015221072 0.00024965237 0.00018523629 -408.78845 0 Loop time of 0.699058 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.786261452 -408.788454095 -408.788454095 Force two-norm initial, final = 0.541867 3.72466e-07 Force max component initial, final = 0.442233 2.13411e-07 Final line search alpha, max atom move = 1 2.13411e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5913 | 0.5913 | 0.5913 | 0.0 | 84.59 Neigh | 0.032269 | 0.032269 | 0.032269 | 0.0 | 4.62 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 2.79 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.08 Other | | 0.05525 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 593521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593521 -408.81145 -408.81145 -83.837353 -293.10684 295.87277 -254.27799 -408.81145 0 593600 -408.81184 -408.81184 -1.4580478 2.1933165 4.851996 -11.419456 -408.81184 0 593700 -408.81184 -408.81184 0.7166451 0.56430324 0.67910153 0.90653053 -408.81184 0 593800 -408.81184 -408.81184 0.92819639 1.243261 0.77557969 0.76574845 -408.81184 0 593900 -408.81184 -408.81184 -0.54777882 -1.0003928 -0.64830953 0.0053658701 -408.81184 0 594000 -408.81184 -408.81184 -0.0062594674 0.034218534 -0.12071209 0.067715156 -408.81184 0 594100 -408.81184 -408.81184 -0.032416108 -0.082182831 0.093594271 -0.10865976 -408.81184 0 594108 -408.81184 -408.81184 -0.12204286 -0.19603668 -0.048068382 -0.12202352 -408.81184 0 Loop time of 0.907545 on 1 procs for 587 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 = -408.811451789 -408.811839173 -408.811839173 Force two-norm initial, final = 0.422961 0.000207543 Force max component initial, final = 0.252982 0.000167644 Final line search alpha, max atom move = 1 0.000167644 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80499 | 0.80499 | 0.80499 | 0.0 | 88.70 Neigh | 0.015336 | 0.015336 | 0.015336 | 0.0 | 1.69 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 2.04 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.07 Other | | 0.06797 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 594108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594108 -408.81179 -408.81179 -1.018 -341.42055 336.37782 1.9887208 -408.81179 0 594200 -408.81187 -408.81187 -0.00032829562 -0.0016002317 -0.0053952245 0.0060105694 -408.81187 0 594300 -408.81187 -408.81187 -2.0892179e-08 2.0657565e-07 -3.6486602e-07 9.5613833e-08 -408.81187 0 594400 -408.81187 -408.81187 -2.562445e-08 -1.4497762e-08 -1.7203156e-08 -4.5172433e-08 -408.81187 0 594424 -408.81187 -408.81187 -2.7239759e-08 4.3875089e-08 1.7667799e-09 -1.2736115e-07 -408.81187 0 Loop time of 0.54771 on 1 procs for 316 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 = -408.811787541 -408.81187356 -408.81187356 Force two-norm initial, final = 0.409788 1.15649e-10 Force max component initial, final = 0.291908 1.08891e-10 Final line search alpha, max atom move = 1 1.08891e-10 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50508 | 0.50508 | 0.50508 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099342 | 0.0099342 | 0.0099342 | 0.0 | 1.81 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.06 Other | | 0.03229 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 594424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594424 -408.79242 -408.79242 69.914108 -365.39189 360.02947 215.10474 -408.79242 0 594500 -408.79274 -408.79274 -1.3802204 14.145585 -7.9060075 -10.380238 -408.79274 0 594600 -408.79274 -408.79274 0.01567185 0.19812614 0.65299561 -0.80410619 -408.79274 0 594700 -408.79274 -408.79274 0.097944503 -0.27041626 0.10753453 0.45671524 -408.79274 0 594800 -408.79274 -408.79274 0.0030546542 0.045925418 -0.0036023516 -0.033159104 -408.79274 0 594900 -408.79274 -408.79274 0.00011038357 -0.00065542629 0.0014836959 -0.00049711891 -408.79274 0 595000 -408.79274 -408.79274 1.222848e-05 5.2885865e-05 6.0210492e-06 -2.2221476e-05 -408.79274 0 595100 -408.79274 -408.79274 4.6913737e-06 6.4468103e-06 3.3523374e-06 4.2749735e-06 -408.79274 0 595120 -408.79274 -408.79274 1.3950139e-07 1.6220215e-08 3.8137761e-07 2.0906333e-08 -408.79274 0 Loop time of 1.2386 on 1 procs for 696 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 = -408.792420269 -408.79274109 -408.79274109 Force two-norm initial, final = 0.479165 3.44997e-10 Force max component initial, final = 0.312403 3.25995e-10 Final line search alpha, max atom move = 1 3.25995e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 88.91 Neigh | 0.013804 | 0.013804 | 0.013804 | 0.0 | 1.11 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 3.07 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.08463 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595120 -408.75997 -408.75997 119.56255 -360.41164 357.27088 361.8284 -408.75997 0 595200 -408.76068 -408.76068 -12.126522 -10.998367 -11.622621 -13.758577 -408.76068 0 595300 -408.76068 -408.76068 -1.155193 -0.21282635 -1.2694252 -1.9833273 -408.76068 0 595400 -408.76068 -408.76068 -0.80922111 -1.9280298 0.45827891 -0.95791239 -408.76068 0 595500 -408.76068 -408.76068 0.41445657 -0.37810779 0.93309325 0.68838425 -408.76068 0 595600 -408.76068 -408.76068 0.0011108616 0.0020160997 0.00055125077 0.00076523443 -408.76068 0 595700 -408.76068 -408.76068 -2.785661e-07 1.1612898e-05 -0.00010446702 9.2018422e-05 -408.76068 0 595800 -408.76068 -408.76068 -1.0927726e-05 -1.5478474e-05 1.630622e-06 -1.8935328e-05 -408.76068 0 595900 -408.76068 -408.76068 -9.388558e-08 -1.9674953e-08 -1.5974385e-07 -1.0223794e-07 -408.76068 0 595920 -408.76068 -408.76068 -6.2772947e-09 -6.7174879e-09 -1.2964097e-08 8.4970099e-10 -408.76068 0 Loop time of 1.9257 on 1 procs for 800 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 = -408.759967828 -408.760680188 -408.760680188 Force two-norm initial, final = 0.541861 1.31023e-11 Force max component initial, final = 0.309372 1.10828e-11 Final line search alpha, max atom move = 1 1.10828e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6573 | 1.6573 | 1.6573 | 0.0 | 86.06 Neigh | 0.04588 | 0.04588 | 0.04588 | 0.0 | 2.38 Comm | 0.073904 | 0.073904 | 0.073904 | 0.0 | 3.84 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.05 Other | | 0.1476 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 595920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595920 -408.72211 -408.72211 140.40571 -336.02498 331.0391 426.20302 -408.72211 0 596000 -408.72305 -408.72305 7.5946446 2.9995181 18.09512 1.6892957 -408.72305 0 596100 -408.72306 -408.72306 -1.3972682 -2.1587736 0.35498907 -2.38802 -408.72306 0 596200 -408.72306 -408.72306 -1.0232876 -0.15600908 -1.0364534 -1.8774004 -408.72306 0 596300 -408.72306 -408.72306 -0.19438396 -0.17119975 -0.25150945 -0.16044269 -408.72306 0 596400 -408.72306 -408.72306 -0.0058861376 0.040363752 -0.14600136 0.08797919 -408.72306 0 596500 -408.72306 -408.72306 5.6720261e-05 -0.00019485055 0.00016938486 0.00019562647 -408.72306 0 596600 -408.72306 -408.72306 2.4644258e-05 1.682445e-05 2.2845437e-05 3.4262886e-05 -408.72306 0 596700 -408.72306 -408.72306 3.1400304e-07 2.9357551e-07 3.2953597e-07 3.1889766e-07 -408.72306 0 596709 -408.72306 -408.72306 -3.5081165e-09 -5.1716639e-09 -1.227633e-09 -4.1250528e-09 -408.72306 0 Loop time of 1.43614 on 1 procs for 789 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 = -408.722106934 -408.723056264 -408.723056264 Force two-norm initial, final = 0.556128 1.34518e-11 Force max component initial, final = 0.364446 4.4241e-12 Final line search alpha, max atom move = 1 4.4241e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 84.33 Neigh | 0.04907 | 0.04907 | 0.04907 | 0.0 | 3.42 Comm | 0.041084 | 0.041084 | 0.041084 | 0.0 | 2.86 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.05 Other | | 0.1339 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 596709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596709 -408.68322 -408.68322 148.71252 -289.28854 290.76049 444.6656 -408.68322 0 596800 -408.68418 -408.68418 5.6041911 6.4591818 7.5008794 2.852512 -408.68418 0 596900 -408.68419 -408.68419 0.30491999 0.089259615 0.21422734 0.61127302 -408.68419 0 597000 -408.68419 -408.68419 -0.0014647662 0.00074282064 -0.0031667425 -0.0019703766 -408.68419 0 597027 -408.68419 -408.68419 -0.0068914231 -0.014624277 8.8925654e-05 -0.0061389183 -408.68419 0 Loop time of 0.37923 on 1 procs for 318 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.683217684 -408.684186166 -408.684186166 Force two-norm initial, final = 0.530956 1.73307e-05 Force max component initial, final = 0.380273 1.25111e-05 Final line search alpha, max atom move = 1 1.25111e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32124 | 0.32124 | 0.32124 | 0.0 | 84.71 Neigh | 0.017062 | 0.017062 | 0.017062 | 0.0 | 4.50 Comm | 0.010707 | 0.010707 | 0.010707 | 0.0 | 2.82 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.08 Other | | 0.02984 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 597027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597027 -408.64883 -408.64883 132.96594 -232.46443 234.19865 397.16361 -408.64883 0 597100 -408.64959 -408.64959 1.3292895 -0.19857457 1.9905943 2.1958487 -408.64959 0 597200 -408.6496 -408.6496 0.52764437 0.88699581 1.2833845 -0.58744718 -408.6496 0 597300 -408.6496 -408.6496 -1.0514558 -0.9009857 -1.481718 -0.77166371 -408.6496 0 597400 -408.6496 -408.6496 -0.54507476 -0.83795077 0.04989533 -0.84716883 -408.6496 0 597496 -408.6496 -408.6496 0.022837064 0.014130179 0.056616009 -0.0022349952 -408.6496 0 Loop time of 1.01796 on 1 procs for 469 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 = -408.648834801 -408.649598035 -408.649598035 Force two-norm initial, final = 0.454348 5.02891e-05 Force max component initial, final = 0.339688 4.84223e-05 Final line search alpha, max atom move = 1 4.84223e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88288 | 0.88288 | 0.88288 | 0.0 | 86.73 Neigh | 0.041886 | 0.041886 | 0.041886 | 0.0 | 4.11 Comm | 0.031564 | 0.031564 | 0.031564 | 0.0 | 3.10 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.06105 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597496 -408.62178 -408.62178 106.09581 -172.23282 175.35815 315.16209 -408.62178 0 597500 -408.62186 -408.62186 -156.54297 -238.82788 -266.42737 35.62633 -408.62186 0 597600 -408.62225 -408.62225 -5.2743065 -2.3115605 -9.3727639 -4.1385951 -408.62225 0 597700 -408.62225 -408.62225 0.4492084 0.95761529 1.2631315 -0.8731216 -408.62225 0 597800 -408.62225 -408.62225 0.56289179 0.12263045 0.36638553 1.1996594 -408.62225 0 597900 -408.62225 -408.62225 -1.2754793 -0.95693905 -1.4751434 -1.3943555 -408.62225 0 598000 -408.62225 -408.62225 0.00030342649 -0.0020605486 0.0016808722 0.0012899559 -408.62225 0 598032 -408.62225 -408.62225 0.00038409124 0.00061339454 0.00020966647 0.00032921272 -408.62225 0 Loop time of 0.971198 on 1 procs for 536 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 = -408.621777383 -408.622250707 -408.622250707 Force two-norm initial, final = 0.352018 8.01491e-07 Force max component initial, final = 0.269581 5.24799e-07 Final line search alpha, max atom move = 1 5.24799e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84053 | 0.84053 | 0.84053 | 0.0 | 86.55 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 3.48 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 3.01 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.06692 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 598032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598032 -408.60485 -408.60485 65.698647 -107.17575 109.32521 194.94648 -408.60485 0 598042 -408.60499 -408.60499 -8.1816683 -24.756968 -106.62279 106.83476 -408.60499 0 Loop time of 0.039176 on 1 procs for 10 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.604846311 -408.604991758 -408.604991758 Force two-norm initial, final = 0.218823 0.131412 Force max component initial, final = 0.166766 0.0913946 Final line search alpha, max atom move = 5.07341e-07 4.63683e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030836 | 0.030836 | 0.030836 | 0.0 | 78.71 Neigh | 0.0042372 | 0.0042372 | 0.0042372 | 0.0 | 10.82 Comm | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Other | | 0.002872 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 598042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598042 -408.59797 -408.59797 19.340695 -64.819225 -63.681997 186.52331 -408.59797 0 598100 -408.59809 -408.59809 -6.3034954 -5.2140287 -11.123296 -2.5731615 -408.59809 0 598200 -408.59809 -408.59809 -0.11464314 -0.2812324 -0.57075993 0.50806292 -408.59809 0 598300 -408.59809 -408.59809 1.0238226 1.3128583 0.87663687 0.88197276 -408.59809 0 598400 -408.5981 -408.5981 -0.017147237 0.07115074 -0.09390816 -0.02868429 -408.5981 0 598500 -408.5981 -408.5981 -0.03078743 -0.040312382 -0.027610807 -0.0244391 -408.5981 0 598511 -408.5981 -408.5981 0.0045275942 0.011699603 0.010549191 -0.0086660109 -408.5981 0 Loop time of 0.798978 on 1 procs for 469 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 = -408.597973624 -408.598095018 -408.598095018 Force two-norm initial, final = 0.17947 2.60544e-05 Force max component initial, final = 0.159569 1.00093e-05 Final line search alpha, max atom move = 1 1.00093e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70463 | 0.70463 | 0.70463 | 0.0 | 88.19 Neigh | 0.017662 | 0.017662 | 0.017662 | 0.0 | 2.21 Comm | 0.030935 | 0.030935 | 0.030935 | 0.0 | 3.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.06 Other | | 0.04514 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 598511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598511 -408.60286 -408.60286 -18.663303 21.853544 -24.446293 -53.39716 -408.60286 0 598600 -408.60287 -408.60287 -2.5303647 -0.20474493 -2.9612412 -4.4251079 -408.60287 0 598700 -408.60287 -408.60287 -0.0018734095 0.2389661 -0.096947813 -0.14763851 -408.60287 0 598800 -408.60287 -408.60287 0.0055741813 0.035817743 -0.046851931 0.027756732 -408.60287 0 598900 -408.60287 -408.60287 -4.9562912e-05 -0.0023825246 0.002152117 8.1718854e-05 -408.60287 0 599000 -408.60287 -408.60287 -2.1322387e-08 -1.0469007e-06 1.2094272e-06 -2.2649364e-07 -408.60287 0 599100 -408.60287 -408.60287 -1.0972665e-09 2.2617815e-09 -5.7705291e-09 2.1694804e-10 -408.60287 0 599118 -408.60287 -408.60287 -1.5134725e-09 -1.332568e-09 -1.425922e-09 -1.7819275e-09 -408.60287 0 Loop time of 1.10524 on 1 procs for 607 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 = -408.602857757 -408.602870099 -408.602870099 Force two-norm initial, final = 0.0551922 3.5676e-12 Force max component initial, final = 0.0456817 1.52447e-12 Final line search alpha, max atom move = 1 1.52447e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 90.70 Neigh | 0.0052228 | 0.0052228 | 0.0052228 | 0.0 | 0.47 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 1.68 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.07831 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599118 -408.61813 -408.61813 -58.009725 91.178745 -90.257371 -174.95055 -408.61813 0 599200 -408.61827 -408.61827 1.7700161 2.5146498 0.66494106 2.1304574 -408.61827 0 599300 -408.61828 -408.61828 0.16437412 0.33666224 0.063588154 0.092871976 -408.61828 0 599400 -408.61828 -408.61828 0.049549038 0.39609739 -0.029507981 -0.21794229 -408.61828 0 599500 -408.61828 -408.61828 -0.0085260465 -0.0057738907 0.014522745 -0.034326993 -408.61828 0 599600 -408.61828 -408.61828 -5.8382069e-05 1.8133797e-05 -2.8415356e-05 -0.00016486465 -408.61828 0 599700 -408.61828 -408.61828 -6.2920495e-07 -3.1767839e-06 2.6535166e-07 1.0238174e-06 -408.61828 0 599800 -408.61828 -408.61828 -2.7582013e-07 -5.1548376e-07 2.6437826e-08 -3.3841447e-07 -408.61828 0 599900 -408.61828 -408.61828 1.472437e-08 2.4739297e-08 2.2358624e-08 -2.9248102e-09 -408.61828 0 599914 -408.61828 -408.61828 4.7741417e-09 -1.0232213e-09 -1.9276321e-09 1.7273279e-08 -408.61828 0 Loop time of 1.06593 on 1 procs for 796 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 = -408.618129924 -408.618276102 -408.618276102 Force two-norm initial, final = 0.191158 1.54336e-11 Force max component initial, final = 0.149669 1.47777e-11 Final line search alpha, max atom move = 1 1.47777e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92911 | 0.92911 | 0.92911 | 0.0 | 87.16 Neigh | 0.02359 | 0.02359 | 0.02359 | 0.0 | 2.21 Comm | 0.025036 | 0.025036 | 0.025036 | 0.0 | 2.35 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.08723 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 599914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599914 -408.64325 -408.64325 -94.903356 153.94434 -153.40122 -285.25319 -408.64325 0 600000 -408.64363 -408.64363 3.3237083 8.9385799 -2.681861 3.7144062 -408.64363 0 600100 -408.64364 -408.64364 2.3300902 1.117021 4.3495117 1.523738 -408.64364 0 600200 -408.64364 -408.64364 -0.35570947 -0.70902027 -0.04466547 -0.31344268 -408.64364 0 600300 -408.64364 -408.64364 0.17067818 0.18763694 0.16436348 0.16003412 -408.64364 0 600355 -408.64364 -408.64364 -0.0021865381 0.018413477 -0.02075342 -0.0042196709 -408.64364 0 Loop time of 0.689704 on 1 procs for 441 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 = -408.643247027 -408.643643171 -408.643643171 Force two-norm initial, final = 0.315818 2.5043e-05 Force max component initial, final = 0.244021 1.77534e-05 Final line search alpha, max atom move = 1 1.77534e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51853 | 0.51853 | 0.51853 | 0.0 | 75.18 Neigh | 0.069767 | 0.069767 | 0.069767 | 0.0 | 10.12 Comm | 0.03106 | 0.03106 | 0.03106 | 0.0 | 4.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.06978 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 600355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600355 -408.67655 -408.67655 -124.94981 209.51784 -212.32612 -372.04115 -408.67655 0 600400 -408.67719 -408.67719 7.1447505 -5.191067 21.257374 5.3679446 -408.67719 0 600500 -408.67724 -408.67724 -0.20995795 -0.13049535 0.057325176 -0.55670368 -408.67724 0 600600 -408.67724 -408.67724 -0.30043507 0.0098113474 -0.23463646 -0.67648008 -408.67724 0 600700 -408.67724 -408.67724 -0.041316458 -0.065797575 0.016608751 -0.074760549 -408.67724 0 600800 -408.67724 -408.67724 0.005212627 0.0048543639 0.005481294 0.0053022232 -408.67724 0 600900 -408.67724 -408.67724 0.0001047685 0.00040771529 0.0003898995 -0.00048330929 -408.67724 0 601000 -408.67724 -408.67724 -6.3550319e-09 3.189973e-07 2.0702457e-08 -3.5876485e-07 -408.67724 0 601100 -408.67724 -408.67724 3.4013506e-07 4.0379596e-07 1.1355624e-07 5.0305298e-07 -408.67724 0 601138 -408.67724 -408.67724 1.634463e-08 8.340336e-09 2.013337e-09 3.8680217e-08 -408.67724 0 Loop time of 1.11713 on 1 procs for 783 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 = -408.676553201 -408.677240351 -408.677240351 Force two-norm initial, final = 0.419597 3.65095e-11 Force max component initial, final = 0.31824 3.30893e-11 Final line search alpha, max atom move = 1 3.30893e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97996 | 0.97996 | 0.97996 | 0.0 | 87.72 Neigh | 0.033317 | 0.033317 | 0.033317 | 0.0 | 2.98 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.35 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.07 Other | | 0.07663 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 601138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601138 -408.71475 -408.71475 -140.73726 265.81768 -264.81933 -423.21012 -408.71475 0 601200 -408.71562 -408.71562 8.4196027 -8.1961955 -10.458211 43.913215 -408.71562 0 601300 -408.71566 -408.71566 1.2873761 -2.4023089 0.85871774 5.4057196 -408.71566 0 601400 -408.71566 -408.71566 -0.0019641508 0.0010657246 0.026364241 -0.033322418 -408.71566 0 601500 -408.71566 -408.71566 -0.0034787825 -0.0027891476 -0.0031937118 -0.0044534881 -408.71566 0 601600 -408.71566 -408.71566 -2.8338644e-09 2.1815154e-08 -1.2149185e-09 -2.9101828e-08 -408.71566 0 601644 -408.71566 -408.71566 -8.3484865e-09 -1.0547924e-08 -4.5155878e-09 -9.9819473e-09 -408.71566 0 Loop time of 0.63352 on 1 procs for 506 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 = -408.714749422 -408.715660845 -408.715660845 Force two-norm initial, final = 0.496672 1.3815e-11 Force max component initial, final = 0.361973 9.01847e-12 Final line search alpha, max atom move = 1 9.01847e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5241 | 0.5241 | 0.5241 | 0.0 | 82.73 Neigh | 0.040223 | 0.040223 | 0.040223 | 0.0 | 6.35 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 3.07 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.04911 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 601644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601644 -408.75366 -408.75366 -140.61882 312.35853 -306.78766 -427.42733 -408.75366 0 601700 -408.75457 -408.75457 15.234807 -7.1405035 24.62808 28.216846 -408.75457 0 601800 -408.75462 -408.75462 -0.62398645 -0.58329556 -0.65922493 -0.62943887 -408.75462 0 601900 -408.75462 -408.75462 -0.8956887 -1.1182728 -0.94115748 -0.62763579 -408.75462 0 602000 -408.75462 -408.75462 -0.0024523327 0.019669431 -0.026199945 -0.00082648392 -408.75462 0 602100 -408.75462 -408.75462 0.00035405672 0.0063658996 -0.0082966036 0.0029928742 -408.75462 0 602200 -408.75462 -408.75462 1.1861566e-05 -3.8945553e-05 0.00010762753 -3.3097281e-05 -408.75462 0 602300 -408.75462 -408.75462 2.2410576e-08 -5.9063862e-07 -1.0749898e-07 7.6536933e-07 -408.75462 0 602400 -408.75462 -408.75462 1.7848729e-07 2.6119741e-07 1.6752244e-07 1.0674203e-07 -408.75462 0 602500 -408.75462 -408.75462 1.9724995e-09 1.1232326e-09 3.9792785e-09 8.1498735e-10 -408.75462 0 602523 -408.75462 -408.75462 -4.766705e-10 -7.2265332e-10 -1.0043802e-09 2.9702206e-10 -408.75462 0 Loop time of 1.38299 on 1 procs for 879 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 = -408.75365913 -408.754619665 -408.754619665 Force two-norm initial, final = 0.535626 2.53958e-12 Force max component initial, final = 0.365539 8.59023e-13 Final line search alpha, max atom move = 1 8.59023e-13 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 87.14 Neigh | 0.054853 | 0.054853 | 0.054853 | 0.0 | 3.97 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 2.73 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.08413 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 602523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602523 -408.7886 -408.7886 -125.74302 338.62097 -339.22802 -376.62201 -408.7886 0 602600 -408.78937 -408.78937 -0.68051704 -1.5511844 -1.6817346 1.1913679 -408.78937 0 602700 -408.78938 -408.78938 -0.028175651 -0.084976293 0.073717016 -0.073267677 -408.78938 0 602800 -408.78938 -408.78938 0.047160052 0.042392315 0.024189859 0.074897983 -408.78938 0 602900 -408.78938 -408.78938 5.2757551e-08 -7.0171767e-06 -6.4810312e-05 7.1985761e-05 -408.78938 0 602962 -408.78938 -408.78938 1.5563039e-08 1.4231262e-08 1.7289521e-08 1.5168333e-08 -408.78938 0 Loop time of 0.641501 on 1 procs for 439 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 = -408.788599359 -408.789378802 -408.789378802 Force two-norm initial, final = 0.530916 2.36768e-11 Force max component initial, final = 0.322055 1.47866e-11 Final line search alpha, max atom move = 1 1.47866e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53058 | 0.53058 | 0.53058 | 0.0 | 82.71 Neigh | 0.024636 | 0.024636 | 0.024636 | 0.0 | 3.84 Comm | 0.014353 | 0.014353 | 0.014353 | 0.0 | 2.24 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.07144 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 602962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602962 -408.81201 -408.81201 -81.823633 356.81002 -351.24242 -251.0385 -408.81201 0 603000 -408.81241 -408.81241 4.4048016 7.748072 2.499292 2.967041 -408.81241 0 603100 -408.81242 -408.81242 0.14157053 -1.3109606 1.1079331 0.62773908 -408.81242 0 603200 -408.81242 -408.81242 -0.16428573 -1.3528253 -0.038382468 0.89835056 -408.81242 0 603300 -408.81242 -408.81242 -0.21316009 0.18201775 -0.18650176 -0.63499625 -408.81242 0 603400 -408.81242 -408.81242 -0.016395072 -0.02303611 -0.011808651 -0.014340454 -408.81242 0 603500 -408.81242 -408.81242 -0.00021040147 -0.00015998372 -0.00046906085 -2.159823e-06 -408.81242 0 603600 -408.81242 -408.81242 -1.4408354e-05 1.8423009e-06 -3.9691855e-05 -5.3755091e-06 -408.81242 0 603700 -408.81242 -408.81242 1.3469659e-07 5.6739748e-07 -7.3059833e-07 5.6729061e-07 -408.81242 0 603773 -408.81242 -408.81242 -1.2623935e-08 -1.8791281e-08 -8.2545738e-09 -1.082595e-08 -408.81242 0 Loop time of 1.2484 on 1 procs for 811 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 = -408.812012683 -408.812421003 -408.812421003 Force two-norm initial, final = 0.483701 2.15758e-11 Force max component initial, final = 0.305084 1.60606e-11 Final line search alpha, max atom move = 1 1.60606e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 87.57 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 1.42 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 2.07 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.1105 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 603773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603773 -408.81759 -408.81759 -17.803387 347.96338 -343.22066 -58.152879 -408.81759 0 603800 -408.81769 -408.81769 -1.069456 -2.2474514 -0.75266438 -0.20825235 -408.81769 0 603900 -408.8177 -408.8177 -0.21640432 -0.33456979 -0.029314998 -0.28532817 -408.8177 0 603962 -408.8177 -408.8177 -0.00033113685 0.0035857949 -0.0021318313 -0.0024473742 -408.8177 0 Loop time of 0.232487 on 1 procs for 189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.817587819 -408.817695245 -408.817695245 Force two-norm initial, final = 0.421119 7.26303e-06 Force max component initial, final = 0.297502 3.06478e-06 Final line search alpha, max atom move = 1 3.06478e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20144 | 0.20144 | 0.20144 | 0.0 | 86.65 Neigh | 0.0046 | 0.0046 | 0.0046 | 0.0 | 1.98 Comm | 0.0065145 | 0.0065145 | 0.0065145 | 0.0 | 2.80 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.08 Other | | 0.01969 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603962 -408.79974 -408.79974 65.843447 315.91124 -314.44068 196.05978 -408.79974 0 604000 -408.79998 -408.79998 6.2737943 8.7387274 10.530762 -0.44810626 -408.79998 0 604100 -408.79999 -408.79999 0.081918216 0.14506176 0.59733466 -0.49664177 -408.79999 0 604200 -408.79999 -408.79999 0.036600923 -0.023606114 0.16017095 -0.026762071 -408.79999 0 604201 -408.79999 -408.79999 -0.089778556 -0.089104246 -0.06737052 -0.1128609 -408.79999 0 Loop time of 0.346902 on 1 procs for 239 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.79973806 -408.799993909 -408.799993909 Force two-norm initial, final = 0.419705 0.000150111 Force max component initial, final = 0.270094 9.64877e-05 Final line search alpha, max atom move = 1 9.64877e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30631 | 0.30631 | 0.30631 | 0.0 | 88.30 Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 3.16 Comm | 0.0077169 | 0.0077169 | 0.0077169 | 0.0 | 2.22 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.06 Other | | 0.02166 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604201 -408.75569 -408.75569 161.36066 260.6062 -265.37885 488.85463 -408.75569 0 604300 -408.75685 -408.75685 1.2884141 2.7772713 -4.6088081 5.6967792 -408.75685 0 604400 -408.75686 -408.75686 0.29475164 0.18029069 0.13304041 0.57092383 -408.75686 0 604496 -408.75686 -408.75686 0.0095267577 0.055149809 -0.031662273 0.0050927373 -408.75686 0 Loop time of 0.441758 on 1 procs for 295 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 = -408.755688983 -408.756856486 -408.756856486 Force two-norm initial, final = 0.541517 5.66131e-05 Force max component initial, final = 0.417975 4.7153e-05 Final line search alpha, max atom move = 1 4.7153e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36832 | 0.36832 | 0.36832 | 0.0 | 83.38 Neigh | 0.035427 | 0.035427 | 0.035427 | 0.0 | 8.02 Comm | 0.010144 | 0.010144 | 0.010144 | 0.0 | 2.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.06 Other | | 0.02754 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 604496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604496 -408.68734 -408.68734 253.07267 186.93215 -204.07378 776.35964 -408.68734 0 604500 -408.68794 -408.68794 -404.06051 -871.38549 -623.62562 282.82958 -408.68794 0 604600 -408.69012 -408.69012 3.6045075 3.505309 0.011714382 7.2964993 -408.69012 0 604700 -408.69013 -408.69013 0.81187444 -0.28496547 1.8112833 0.90930554 -408.69013 0 604800 -408.69013 -408.69013 0.48920531 0.81426984 -0.074389133 0.72773521 -408.69013 0 604900 -408.69014 -408.69014 -0.0016541169 -0.032773581 -0.014605346 0.042416576 -408.69014 0 605000 -408.69014 -408.69014 0.016858379 0.031019815 0.0094514125 0.010103909 -408.69014 0 605092 -408.69014 -408.69014 -4.4364861e-05 -0.00023328703 1.8801273e-05 8.1391168e-05 -408.69014 0 Loop time of 0.958468 on 1 procs for 596 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 = -408.68734034 -408.690135184 -408.690135184 Force two-norm initial, final = 0.735197 2.12399e-07 Force max component initial, final = 0.663873 1.99522e-07 Final line search alpha, max atom move = 1 1.99522e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80853 | 0.80853 | 0.80853 | 0.0 | 84.36 Neigh | 0.042441 | 0.042441 | 0.042441 | 0.0 | 4.43 Comm | 0.021361 | 0.021361 | 0.021361 | 0.0 | 2.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.07 Other | | 0.08538 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 605092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605092 -408.5997 -408.5997 332.06177 107.5337 -138.70512 1027.3567 -408.5997 0 605100 -408.60323 -408.60323 -112.15136 126.11716 -650.21174 187.6405 -408.60323 0 605200 -408.60441 -408.60441 -11.949964 -0.033059019 -18.792548 -17.024285 -408.60441 0 605300 -408.60442 -408.60442 0.64217597 -0.17782258 1.817305 0.28704553 -408.60442 0 605400 -408.60442 -408.60442 0.35576235 0.026429742 0.16620071 0.87465661 -408.60442 0 605500 -408.60442 -408.60442 0.034215394 -0.080232998 0.050159202 0.13271998 -408.60442 0 605600 -408.60442 -408.60442 0.0054804902 0.0075931394 0.0033341672 0.005514164 -408.60442 0 605700 -408.60442 -408.60442 1.2205689e-06 -4.601172e-06 1.6591255e-06 6.6037531e-06 -408.60442 0 605768 -408.60442 -408.60442 1.0505306e-07 1.2564937e-07 -1.253695e-07 3.1487933e-07 -408.60442 0 Loop time of 1.14147 on 1 procs for 676 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 = -408.599700438 -408.604416162 -408.604416162 Force two-norm initial, final = 0.932688 8.34163e-10 Force max component initial, final = 0.878668 2.69247e-10 Final line search alpha, max atom move = 1 2.69247e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91375 | 0.91375 | 0.91375 | 0.0 | 80.05 Neigh | 0.062868 | 0.062868 | 0.062868 | 0.0 | 5.51 Comm | 0.047305 | 0.047305 | 0.047305 | 0.0 | 4.14 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.016316 | 0.016316 | 0.016316 | 0.0 | 1.43 Other | | 0.1011 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 605768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605768 -408.49992 -408.49992 389.33073 32.63203 -75.11201 1210.4722 -408.49992 0 605800 -408.50568 -408.50568 41.000946 109.32078 -11.178935 24.860988 -408.50568 0 605900 -408.50607 -408.50607 3.7776192 17.705524 3.2746112 -9.6472772 -408.50607 0 606000 -408.50607 -408.50607 3.4589731 -2.2047232 2.5254089 10.056234 -408.50607 0 606100 -408.50607 -408.50607 0.1170229 -0.20133258 0.53653426 0.015867033 -408.50607 0 606200 -408.50607 -408.50607 0.013406581 0.015223475 0.015502718 0.0094935491 -408.50607 0 606300 -408.50607 -408.50607 -0.0014605112 -0.0020719297 -0.00092891535 -0.0013806886 -408.50607 0 606400 -408.50607 -408.50607 0.00061017641 0.00031401099 0.0010178743 0.00049864391 -408.50607 0 606500 -408.50607 -408.50607 4.8882962e-08 -4.7005525e-05 4.5101964e-05 2.0502103e-06 -408.50607 0 606600 -408.50607 -408.50607 -2.3663602e-09 -1.7256471e-08 -1.2322145e-08 2.2479536e-08 -408.50607 0 606605 -408.50607 -408.50607 9.7226641e-09 1.5226351e-08 1.505824e-08 -1.116599e-09 -408.50607 0 Loop time of 1.09965 on 1 procs for 837 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 = -408.499919789 -408.506070239 -408.506070239 Force two-norm initial, final = 1.08602 1.87443e-11 Force max component initial, final = 1.03555 1.30323e-11 Final line search alpha, max atom move = 1 1.30323e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94831 | 0.94831 | 0.94831 | 0.0 | 86.24 Neigh | 0.041212 | 0.041212 | 0.041212 | 0.0 | 3.75 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 2.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.08 Other | | 0.08087 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 606605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606605 -408.39511 -408.39511 421.22398 -28.759267 -28.665937 1321.0971 -408.39511 0 606700 -408.40234 -408.40234 6.2853046 -7.1275992 9.4041056 16.579407 -408.40234 0 606800 -408.40239 -408.40239 -0.31086953 -7.9683618 3.7345971 3.301156 -408.40239 0 606900 -408.40239 -408.40239 0.091715615 0.070569835 0.078673666 0.12590334 -408.40239 0 606928 -408.40239 -408.40239 0.019236907 0.034456161 0.020536914 0.0027176465 -408.40239 0 Loop time of 0.521529 on 1 procs for 323 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 = -408.395113354 -408.402388619 -408.402388619 Force two-norm initial, final = 1.18166 5.79966e-05 Force max component initial, final = 1.13054 2.95026e-05 Final line search alpha, max atom move = 1 2.95026e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41437 | 0.41437 | 0.41437 | 0.0 | 79.45 Neigh | 0.063295 | 0.063295 | 0.063295 | 0.0 | 12.14 Comm | 0.011771 | 0.011771 | 0.011771 | 0.0 | 2.26 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.06 Other | | 0.03169 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 606928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606928 -408.29249 -408.29249 424.67231 -70.72785 8.424429 1336.3204 -408.29249 0 607000 -408.29971 -408.29971 52.98494 77.086228 21.253625 60.614966 -408.29971 0 607100 -408.29983 -408.29983 0.18561451 10.463795 2.8652238 -12.772176 -408.29983 0 607200 -408.29983 -408.29983 -1.7094016 -1.0285665 -3.9104942 -0.18914415 -408.29983 0 607300 -408.29983 -408.29983 0.70184958 0.83229948 0.82653147 0.44671781 -408.29983 0 607400 -408.29983 -408.29983 0.0034893891 0.023376754 -0.060538576 0.047629989 -408.29983 0 607500 -408.29983 -408.29983 0.00030861003 -7.8962013e-05 0.00057882095 0.00042597116 -408.29983 0 607600 -408.29983 -408.29983 -0.00020007601 -0.00014395891 -0.00019035395 -0.00026591517 -408.29983 0 607700 -408.29983 -408.29983 3.8344731e-09 -3.9972968e-09 -5.8901569e-09 2.1390873e-08 -408.29983 0 607800 -408.29983 -408.29983 9.2968632e-09 6.9014888e-09 3.1487508e-08 -1.0498407e-08 -408.29983 0 607816 -408.29983 -408.29983 2.1919814e-08 3.6844125e-08 -8.4557758e-09 3.7371094e-08 -408.29983 0 Loop time of 1.28945 on 1 procs for 888 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 = -408.292491781 -408.299829444 -408.299829444 Force two-norm initial, final = 1.19581 4.56921e-11 Force max component initial, final = 1.14396 3.19855e-11 Final line search alpha, max atom move = 1 3.19855e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 84.79 Neigh | 0.045714 | 0.045714 | 0.045714 | 0.0 | 3.55 Comm | 0.029411 | 0.029411 | 0.029411 | 0.0 | 2.28 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.07 Other | | 0.1199 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 607816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607816 -408.19653 -408.19653 406.23716 -103.05652 32.881386 1288.8866 -408.19653 0 607900 -408.20323 -408.20323 6.8786436 13.005055 -3.2823489 10.913224 -408.20323 0 608000 -408.20326 -408.20326 5.0513713 3.9587173 6.2803292 4.9150675 -408.20326 0 608100 -408.20326 -408.20326 -0.6830268 -0.20731035 -0.62742243 -1.2143476 -408.20326 0 608200 -408.20326 -408.20326 -0.043380334 -0.03705619 -0.036250259 -0.056834555 -408.20326 0 608300 -408.20326 -408.20326 -0.00063058741 -0.00044059323 -0.00052564039 -0.00092552861 -408.20326 0 608400 -408.20326 -408.20326 -8.3917768e-07 -1.004981e-06 -9.3812719e-07 -5.7442487e-07 -408.20326 0 608500 -408.20326 -408.20326 5.2726956e-08 2.1771279e-08 8.756089e-08 4.88487e-08 -408.20326 0 608530 -408.20326 -408.20326 5.8583212e-09 4.4473865e-09 7.9661777e-09 5.1613994e-09 -408.20326 0 Loop time of 1.31538 on 1 procs for 714 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 = -408.196531253 -408.20326205 -408.20326205 Force two-norm initial, final = 1.15482 9.74311e-12 Force max component initial, final = 1.10377 6.82427e-12 Final line search alpha, max atom move = 1 6.82427e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 84.78 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 2.90 Comm | 0.049095 | 0.049095 | 0.049095 | 0.0 | 3.73 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1119 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 608530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608530 -408.19153 -408.19153 47.073219 14.953594 -23.450953 149.71701 -408.19153 0 608600 -408.19162 -408.19162 -2.6208172 3.9253824 -5.5022556 -6.2855782 -408.19162 0 608700 -408.19163 -408.19163 -1.1627541 -0.88163548 0.57064101 -3.1772677 -408.19163 0 608800 -408.19163 -408.19163 -0.16032902 -0.60844241 0.54315703 -0.41570169 -408.19163 0 608900 -408.19163 -408.19163 0.042957859 0.075411234 -0.20267566 0.25613801 -408.19163 0 609000 -408.19163 -408.19163 -0.015184861 -0.0078471342 -0.019412835 -0.018294614 -408.19163 0 609021 -408.19163 -408.19163 0.037585695 0.028073908 0.050768092 0.033915084 -408.19163 0 Loop time of 0.817713 on 1 procs for 491 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 = -408.191531064 -408.191627026 -408.191627026 Force two-norm initial, final = 0.135726 6.29763e-05 Force max component initial, final = 0.128261 4.34953e-05 Final line search alpha, max atom move = 1 4.34953e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70713 | 0.70713 | 0.70713 | 0.0 | 86.48 Neigh | 0.036606 | 0.036606 | 0.036606 | 0.0 | 4.48 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 1.78 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.05883 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609021 -408.09746 -408.09746 378.8017 -111.65315 42.260414 1205.7978 -408.09746 0 609100 -408.10254 -408.10254 -23.751645 64.589717 -181.39785 45.553193 -408.10254 0 609200 -408.10271 -408.10271 -0.12172155 -0.16092712 0.24970348 -0.45394101 -408.10271 0 609300 -408.10271 -408.10271 0.029852828 0.052557133 0.033573994 0.003427357 -408.10271 0 609400 -408.10271 -408.10271 -0.0017126204 -0.0032423549 0.0015957675 -0.0034912737 -408.10271 0 609500 -408.10271 -408.10271 1.7427347e-08 -5.6380192e-07 3.4598662e-07 2.7009734e-07 -408.10271 0 609525 -408.10271 -408.10271 4.6335163e-08 5.2331562e-08 3.8608117e-08 4.806581e-08 -408.10271 0 Loop time of 1.00035 on 1 procs for 504 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.09745903 -408.102708409 -408.102708409 Force two-norm initial, final = 1.08086 6.9922e-11 Force max component initial, final = 1.03304 4.48583e-11 Final line search alpha, max atom move = 1 4.48583e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86977 | 0.86977 | 0.86977 | 0.0 | 86.95 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 4.95 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 1.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.06217 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 609525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609525 -408.02041 -408.02041 338.56105 -107.50942 50.073322 1073.1193 -408.02041 0 609600 -408.02489 -408.02489 12.385489 10.917081 11.547051 14.692335 -408.02489 0 609700 -408.02498 -408.02498 -1.4909369 -0.4720484 -2.1470374 -1.8537248 -408.02498 0 609800 -408.02498 -408.02498 0.024315971 0.061315354 0.25105173 -0.23941917 -408.02498 0 609900 -408.02498 -408.02498 0.02890614 0.15241614 -0.028701761 -0.036995962 -408.02498 0 610000 -408.02498 -408.02498 -0.016100753 -0.077264414 -0.0014122452 0.030374401 -408.02498 0 610039 -408.02498 -408.02498 0.022539394 0.014546548 0.038088082 0.014983551 -408.02498 0 Loop time of 1.23411 on 1 procs for 514 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 = -408.020409231 -408.024977831 -408.024977831 Force two-norm initial, final = 0.962263 4.18651e-05 Force max component initial, final = 0.919706 3.26524e-05 Final line search alpha, max atom move = 1 3.26524e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0511 | 1.0511 | 1.0511 | 0.0 | 85.17 Neigh | 0.066681 | 0.066681 | 0.066681 | 0.0 | 5.40 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 2.45 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.04 Other | | 0.08548 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 69 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 : 610039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610039 -407.95652 -407.95652 285.88962 -100.83843 46.911841 911.59546 -407.95652 0 610100 -407.95976 -407.95976 -6.4719981 -21.710524 -9.8278834 12.122413 -407.95976 0 610103 -407.95977 -407.95977 -37.479476 15.24322 -103.44825 -24.233398 -407.95977 0 Loop time of 0.244154 on 1 procs for 64 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 = -407.956522142 -407.959770074 -407.959770074 Force two-norm initial, final = 0.818128 0.0923922 Force max component initial, final = 0.781534 0.0887076 Final line search alpha, max atom move = 1.40005e-06 1.24195e-07 Iterations, force evaluations = 64 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17571 | 0.17571 | 0.17571 | 0.0 | 71.97 Neigh | 0.055897 | 0.055897 | 0.055897 | 0.0 | 22.89 Comm | 0.0045133 | 0.0045133 | 0.0045133 | 0.0 | 1.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Other | | 0.007913 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 610103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610103 -407.90417 -407.90417 199.77752 -71.94362 -59.016851 730.29303 -407.90417 0 610200 -407.90655 -407.90655 -5.8870612 -10.810195 3.2375041 -10.088493 -407.90655 0 610300 -407.90656 -407.90656 1.6314855 1.4218818 1.1073022 2.3652724 -407.90656 0 610400 -407.90656 -407.90656 0.35915685 0.72235197 0.75646392 -0.40134533 -407.90656 0 610500 -407.90656 -407.90656 -0.21517688 0.063488592 -1.2491537 0.54013448 -407.90656 0 610600 -407.90656 -407.90656 -0.0030609129 -0.0057632635 -0.0058242836 0.0024048085 -407.90656 0 610700 -407.90656 -407.90656 -0.0001275866 -3.0219635e-05 -0.00011610207 -0.00023643809 -407.90656 0 610800 -407.90656 -407.90656 -4.859567e-06 -1.4523498e-05 9.8204561e-06 -9.8756596e-06 -407.90656 0 610878 -407.90656 -407.90656 1.1227403e-08 -7.2159717e-09 4.5156236e-09 3.6382558e-08 -407.90656 0 Loop time of 1.2461 on 1 procs for 775 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 = -407.904166154 -407.90656409 -407.90656409 Force two-norm initial, final = 0.656655 3.80097e-11 Force max component initial, final = 0.626297 3.11991e-11 Final line search alpha, max atom move = 1 3.11991e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 81.55 Neigh | 0.1034 | 0.1034 | 0.1034 | 0.0 | 8.30 Comm | 0.026372 | 0.026372 | 0.026372 | 0.0 | 2.12 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.09927 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610878 -407.8658 -407.8658 174.8587 -69.383557 33.418839 560.54081 -407.8658 0 610900 -407.86688 -407.86688 -5.4018279 26.85726 -10.628221 -32.434523 -407.86688 0 611000 -407.86706 -407.86706 0.79824029 1.6706869 1.8754869 -1.151453 -407.86706 0 611100 -407.86706 -407.86706 0.84367309 0.28857815 0.41862869 1.8238124 -407.86706 0 611200 -407.86706 -407.86706 -0.0026950512 0.018072775 0.0021795007 -0.028337429 -407.86706 0 611300 -407.86706 -407.86706 -3.2095278e-05 -0.00020496595 0.00056558549 -0.00045690538 -407.86706 0 611304 -407.86706 -407.86706 -7.7778109e-07 2.5032363e-06 3.1419535e-06 -7.978533e-06 -407.86706 0 Loop time of 0.562169 on 1 procs for 426 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 = -407.865802039 -407.867061946 -407.867061946 Force two-norm initial, final = 0.503626 1.53575e-08 Force max component initial, final = 0.480824 6.84361e-09 Final line search alpha, max atom move = 1 6.84361e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4471 | 0.4471 | 0.4471 | 0.0 | 79.53 Neigh | 0.058132 | 0.058132 | 0.058132 | 0.0 | 10.34 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 2.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.04067 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611304 -407.83973 -407.83973 118.45975 -47.671358 23.396245 379.65438 -407.83973 0 611305 -407.83973 -407.83973 118.45975 -47.671358 23.396245 379.65438 -407.83973 0 Loop time of 0.025099 on 1 procs for 1 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.839730139 -407.839730139 -407.839730139 Force two-norm initial, final = 0.34113 0.34113 Force max component initial, final = 0.325723 0.325723 Final line search alpha, max atom move = 5.85573e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020948 | 0.020948 | 0.020948 | 0.0 | 83.46 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 5.41 Comm | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.002004 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 611305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611305 -407.82432 -407.82432 186.19654 -73.862585 36.236134 596.21606 -407.82432 0 611400 -407.8257 -407.8257 -2.2978082 3.3461841 -1.1415568 -9.0980518 -407.8257 0 611500 -407.82571 -407.82571 2.758279 -0.14011228 2.8317192 5.5832302 -407.82571 0 611600 -407.82571 -407.82571 0.14672415 0.48285755 0.079184573 -0.12186968 -407.82571 0 611700 -407.82571 -407.82571 -0.013367796 0.027282003 -0.10786353 0.040478139 -407.82571 0 611800 -407.82571 -407.82571 4.8914399e-05 0.0013046094 -0.00078684025 -0.00037102597 -407.82571 0 611900 -407.82571 -407.82571 3.675117e-08 1.2533521e-06 -1.8399075e-06 6.968089e-07 -407.82571 0 612000 -407.82571 -407.82571 3.7533011e-07 4.3696496e-07 2.6824627e-07 4.2077911e-07 -407.82571 0 612100 -407.82571 -407.82571 8.138798e-10 -6.5771762e-09 6.2922135e-09 2.7266021e-09 -407.82571 0 612106 -407.82571 -407.82571 2.6993254e-10 1.4904688e-09 -8.6696379e-10 1.862926e-10 -407.82571 0 Loop time of 1.0837 on 1 procs for 801 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 = -407.824322437 -407.82570878 -407.82570878 Force two-norm initial, final = 0.535031 2.01231e-12 Force max component initial, final = 0.511522 1.27909e-12 Final line search alpha, max atom move = 1 1.27909e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92536 | 0.92536 | 0.92536 | 0.0 | 85.39 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 1.96 Comm | 0.038989 | 0.038989 | 0.038989 | 0.0 | 3.60 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.08 Other | | 0.09709 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 612106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612106 -407.82431 -407.82431 6.1597698 -1.8155048 0.59767471 19.69714 -407.82431 0 612200 -407.82431 -407.82431 0.02639749 0.068119615 -0.012927525 0.024000378 -407.82431 0 612300 -407.82431 -407.82431 -0.012726385 -0.0085475369 -0.0085269446 -0.021104674 -407.82431 0 612400 -407.82431 -407.82431 0.0007286613 0.0010476744 0.00085972602 0.00027858347 -407.82431 0 612500 -407.82431 -407.82431 1.2562002e-07 -1.3559866e-06 -1.1969968e-06 2.9298435e-06 -407.82431 0 612530 -407.82431 -407.82431 2.7960336e-09 6.0639967e-09 -2.6946e-09 5.018704e-09 -407.82431 0 Loop time of 0.496422 on 1 procs for 424 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 = -407.824305415 -407.824307017 -407.824307017 Force two-norm initial, final = 0.017614 1.12847e-11 Force max component initial, final = 0.0169025 5.20368e-12 Final line search alpha, max atom move = 1 5.20368e-12 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44019 | 0.44019 | 0.44019 | 0.0 | 88.67 Neigh | 0.0028353 | 0.0028353 | 0.0028353 | 0.0 | 0.57 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 2.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.0401 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 612530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612530 -407.83543 -407.83543 -48.830944 20.633906 -10.959506 -156.16723 -407.83543 0 612600 -407.83553 -407.83553 1.2122757 -3.2778376 4.7211383 2.1935263 -407.83553 0 612700 -407.83554 -407.83554 0.1186293 0.32374116 0.27619302 -0.2440463 -407.83554 0 612800 -407.83554 -407.83554 0.033513225 0.037178456 0.0609001 0.0024611184 -407.83554 0 612900 -407.83554 -407.83554 -0.0015939571 -0.00091689684 -0.002981658 -0.00088331652 -407.83554 0 612995 -407.83554 -407.83554 -1.8717472e-08 7.934934e-07 7.1339966e-07 -1.5630455e-06 -407.83554 0 Loop time of 0.679557 on 1 procs for 465 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 = -407.83543387 -407.835535702 -407.835535702 Force two-norm initial, final = 0.140468 1.64777e-09 Force max component initial, final = 0.134011 1.3413e-09 Final line search alpha, max atom move = 1 1.3413e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57078 | 0.57078 | 0.57078 | 0.0 | 83.99 Neigh | 0.028041 | 0.028041 | 0.028041 | 0.0 | 4.13 Comm | 0.014556 | 0.014556 | 0.014556 | 0.0 | 2.14 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.0656 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612995 -407.85898 -407.85898 -102.67287 41.872794 -21.916301 -327.97511 -407.85898 0 613000 -407.85927 -407.85927 -93.463849 -195.57066 104.34465 -189.16554 -407.85927 0 613013 -407.85955 -407.85955 31.624983 -32.397549 98.838164 28.434334 -407.85955 0 Loop time of 0.0577619 on 1 procs for 18 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.858977538 -407.859550064 -407.859550064 Force two-norm initial, final = 0.294807 0.0935603 Force max component initial, final = 0.281428 0.0848061 Final line search alpha, max atom move = 7.5885e-07 6.43551e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04357 | 0.04357 | 0.04357 | 0.0 | 75.43 Neigh | 0.0077946 | 0.0077946 | 0.0077946 | 0.0 | 13.49 Comm | 0.001862 | 0.001862 | 0.001862 | 0.0 | 3.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.004472 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 613013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613013 -407.89525 -407.89525 -124.98235 27.917766 67.233181 -470.09799 -407.89525 0 613100 -407.89666 -407.89666 2.6478088 14.422285 9.0619556 -15.540815 -407.89666 0 613200 -407.89667 -407.89667 2.6520984 2.238295 5.5755956 0.14240439 -407.89667 0 613300 -407.89667 -407.89667 1.8200301 0.64330201 2.2549178 2.5618706 -407.89667 0 613400 -407.89667 -407.89667 -0.37768573 -0.182654 -0.31515461 -0.63524858 -407.89667 0 613447 -407.89667 -407.89667 -0.024871058 -0.02234815 -0.022730767 -0.029534259 -407.89667 0 Loop time of 0.806952 on 1 procs for 434 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 = -407.895246527 -407.896673898 -407.896673898 Force two-norm initial, final = 0.426356 3.75245e-05 Force max component initial, final = 0.403328 2.53403e-05 Final line search alpha, max atom move = 1 2.53403e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63013 | 0.63013 | 0.63013 | 0.0 | 78.09 Neigh | 0.089314 | 0.089314 | 0.089314 | 0.0 | 11.07 Comm | 0.031389 | 0.031389 | 0.031389 | 0.0 | 3.89 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.05 Other | | 0.0556 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 613447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613447 -407.94506 -407.94506 -210.69802 69.827427 -40.24769 -661.6738 -407.94506 0 613500 -407.94688 -407.94688 -14.897533 -35.000685 45.647634 -55.339549 -407.94688 0 613600 -407.94694 -407.94694 -14.835367 -2.9487937 -16.355311 -25.201996 -407.94694 0 613700 -407.94694 -407.94694 -2.1310576 -2.9180267 -0.20462763 -3.2705184 -407.94694 0 613800 -407.94694 -407.94694 0.1095311 0.078823818 -1.0098108 1.2595803 -407.94694 0 613900 -407.94694 -407.94694 -0.088671818 -0.10207999 -0.090102261 -0.073833208 -407.94694 0 614000 -407.94694 -407.94694 -0.00021673897 0.0033455388 -0.0017175081 -0.0022782476 -407.94694 0 614100 -407.94694 -407.94694 -0.001617471 -0.003015603 -0.0018342034 -2.6065164e-06 -407.94694 0 614200 -407.94694 -407.94694 -2.7035971e-06 -3.1678998e-06 -2.8495451e-06 -2.0933465e-06 -407.94694 0 614300 -407.94694 -407.94694 3.3406124e-08 3.9511228e-08 3.8452638e-08 2.2254508e-08 -407.94694 0 614400 -407.94694 -407.94694 8.1845446e-10 2.3149353e-08 1.1151407e-08 -3.1845396e-08 -407.94694 0 614455 -407.94694 -407.94694 1.8780913e-09 2.9288803e-10 2.3695693e-09 2.9718167e-09 -407.94694 0 Loop time of 1.68787 on 1 procs for 1008 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 = -407.945055352 -407.94694182 -407.94694182 Force two-norm initial, final = 0.593019 3.62156e-12 Force max component initial, final = 0.567601 2.54943e-12 Final line search alpha, max atom move = 1 2.54943e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 88.31 Neigh | 0.038457 | 0.038457 | 0.038457 | 0.0 | 2.28 Comm | 0.045375 | 0.045375 | 0.045375 | 0.0 | 2.69 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.016704 | 0.016704 | 0.016704 | 0.0 | 0.99 Other | | 0.09649 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 614455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614455 -408.00629 -408.00629 -253.86451 89.4363 -45.050222 -805.97961 -408.00629 0 614500 -408.00924 -408.00924 -0.88565211 -12.687221 15.294194 -5.2639285 -408.00924 0 614600 -408.00935 -408.00935 2.0291827 -13.606581 7.0786481 12.615481 -408.00935 0 614700 -408.00936 -408.00936 0.59996316 0.34745644 0.77732304 0.67511002 -408.00936 0 614800 -408.00936 -408.00936 0.0043271408 -0.011327858 0.0050616666 0.019247613 -408.00936 0 614858 -408.00936 -408.00936 -0.0030184742 0.0040537635 0.0047050174 -0.017814203 -408.00936 0 Loop time of 1.01504 on 1 procs for 403 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.006292838 -408.009356109 -408.009356109 Force two-norm initial, final = 0.723099 1.68591e-05 Force max component initial, final = 0.691229 1.5279e-05 Final line search alpha, max atom move = 1 1.5279e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85029 | 0.85029 | 0.85029 | 0.0 | 83.77 Neigh | 0.062935 | 0.062935 | 0.062935 | 0.0 | 6.20 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 1.66 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.08442 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 614858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614858 -408.08011 -408.08011 -298.97037 92.699734 -46.739222 -942.87162 -408.08011 0 614900 -408.08391 -408.08391 -81.095482 -49.241463 -165.71265 -28.33233 -408.08391 0 615000 -408.0841 -408.0841 7.1249645 -1.7547197 13.393387 9.7362259 -408.0841 0 615100 -408.0841 -408.0841 -0.10518078 0.078258364 -0.32232714 -0.071473563 -408.0841 0 615200 -408.0841 -408.0841 -0.25484844 -0.069563231 -0.35531501 -0.33966708 -408.0841 0 615300 -408.0841 -408.0841 0.0044305263 0.0039983172 0.0029712241 0.0063220374 -408.0841 0 615400 -408.0841 -408.0841 4.0419073e-06 3.0971194e-05 -2.5153456e-05 6.3079842e-06 -408.0841 0 615460 -408.0841 -408.0841 2.3710559e-06 -3.5000169e-06 1.1571703e-06 9.4560142e-06 -408.0841 0 Loop time of 1.18126 on 1 procs for 602 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 = -408.080105886 -408.084099234 -408.084099234 Force two-norm initial, final = 0.844968 8.78169e-09 Force max component initial, final = 0.808404 8.10821e-09 Final line search alpha, max atom move = 1 8.10821e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95375 | 0.95375 | 0.95375 | 0.0 | 80.74 Neigh | 0.08637 | 0.08637 | 0.08637 | 0.0 | 7.31 Comm | 0.070918 | 0.070918 | 0.070918 | 0.0 | 6.00 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.06943 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 615460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615460 -408.16512 -408.16512 -336.96696 93.844895 -45.083959 -1059.6618 -408.16512 0 615500 -408.17004 -408.17004 7.1334916 1.8578358 19.886463 -0.34382424 -408.17004 0 615600 -408.17026 -408.17026 1.0331869 2.5971048 0.60189536 -0.099439433 -408.17026 0 615700 -408.17026 -408.17026 1.1922005 0.068266487 2.5826877 0.92564737 -408.17026 0 615800 -408.17026 -408.17026 -0.41863211 -0.077224575 -0.83248697 -0.34618478 -408.17026 0 615900 -408.17026 -408.17026 1.0315874 0.37292696 0.85806566 1.8637697 -408.17026 0 615946 -408.17026 -408.17026 0.022923477 -0.032610343 -0.0091649682 0.11054574 -408.17026 0 Loop time of 1.18255 on 1 procs for 486 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 = -408.165123988 -408.170260614 -408.170260614 Force two-norm initial, final = 0.949024 0.00010212 Force max component initial, final = 0.908244 9.47612e-05 Final line search alpha, max atom move = 1 9.47612e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98276 | 0.98276 | 0.98276 | 0.0 | 83.11 Neigh | 0.10125 | 0.10125 | 0.10125 | 0.0 | 8.56 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 1.94 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.04 Other | | 0.07495 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 615946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615946 -408.25979 -408.25979 -365.30193 85.04752 -32.584286 -1148.369 -408.25979 0 616000 -408.26572 -408.26572 41.934421 55.291522 39.144512 31.367227 -408.26572 0 616100 -408.26594 -408.26594 5.1995101 -8.0610583 6.3142817 17.345307 -408.26594 0 616200 -408.26594 -408.26594 -1.8732538 -2.2051288 0.13298197 -3.5476146 -408.26594 0 616300 -408.26594 -408.26594 0.0011667814 -0.0011743952 0.0033451939 0.0013295454 -408.26594 0 616400 -408.26594 -408.26594 -0.015540858 -0.0095233972 -0.015879483 -0.021219694 -408.26594 0 616495 -408.26594 -408.26594 -7.4549755e-06 -0.00010586029 -0.0003195475 0.00040304287 -408.26594 0 Loop time of 0.843819 on 1 procs for 549 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 = -408.259791819 -408.265940875 -408.265940875 Force two-norm initial, final = 1.0275 4.58162e-07 Force max component initial, final = 0.983925 3.45382e-07 Final line search alpha, max atom move = 1 3.45382e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70612 | 0.70612 | 0.70612 | 0.0 | 83.68 Neigh | 0.040021 | 0.040021 | 0.040021 | 0.0 | 4.74 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 2.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.07844 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 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 : 616495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616495 -408.3617 -408.3617 -383.30519 63.194497 -13.024479 -1200.0856 -408.3617 0 616500 -408.36635 -408.36635 -407.3979 -663.8765 -59.508993 -498.80821 -408.36635 0 616600 -408.36849 -408.36849 -13.334513 -22.477211 -16.476499 -1.0498294 -408.36849 0 616700 -408.36854 -408.36854 -0.24548887 -2.3805311 -0.66677017 2.3108346 -408.36854 0 616800 -408.36854 -408.36854 -0.2126825 -1.9308644 2.4748697 -1.1820528 -408.36854 0 616900 -408.36854 -408.36854 -0.024003126 -0.027992677 -0.025478317 -0.018538383 -408.36854 0 617000 -408.36854 -408.36854 6.3225026e-05 0.001839976 -0.0003440254 -0.0013062756 -408.36854 0 617100 -408.36854 -408.36854 1.1974686e-07 -1.218106e-06 1.2337254e-06 3.4362119e-07 -408.36854 0 617200 -408.36854 -408.36854 -2.0503404e-08 -1.9965296e-08 -1.5366284e-08 -2.6178631e-08 -408.36854 0 617287 -408.36854 -408.36854 1.4075186e-08 1.3351964e-08 1.9881489e-08 8.9921048e-09 -408.36854 0 Loop time of 1.96939 on 1 procs for 792 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 = -408.361698039 -408.368542482 -408.368542482 Force two-norm initial, final = 1.07284 2.28616e-11 Force max component initial, final = 1.02785 1.70221e-11 Final line search alpha, max atom move = 1 1.70221e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6176 | 1.6176 | 1.6176 | 0.0 | 82.14 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 5.99 Comm | 0.089034 | 0.089034 | 0.089034 | 0.0 | 4.52 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.1437 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617287 -408.46709 -408.46709 -387.19751 26.163933 15.196174 -1202.9526 -408.46709 0 617300 -408.47284 -408.47284 36.735569 67.119586 105.84864 -62.761522 -408.47284 0 617400 -408.47408 -408.47408 -31.257087 -5.6493946 -8.853986 -79.267879 -408.47408 0 617500 -408.4741 -408.4741 -2.095281 -3.1475577 -0.11778589 -3.0204994 -408.4741 0 617600 -408.4741 -408.4741 -1.0625094 -0.53259748 -3.654567 0.99963632 -408.4741 0 617700 -408.4741 -408.4741 -0.0074345887 0.0063376799 0.0061762341 -0.03481768 -408.4741 0 617800 -408.4741 -408.4741 -0.012163424 0.0023003828 -0.016575181 -0.022215476 -408.4741 0 617900 -408.4741 -408.4741 -0.00041335969 -0.00038051112 -0.00054447708 -0.00031509086 -408.4741 0 618000 -408.4741 -408.4741 2.1582645e-07 -2.5431342e-05 -2.8042498e-05 5.412132e-05 -408.4741 0 618100 -408.4741 -408.4741 -5.9236002e-09 -3.0057475e-09 -1.3431824e-08 -1.3332289e-09 -408.4741 0 618111 -408.4741 -408.4741 9.2105773e-09 3.8498453e-09 1.7726774e-08 6.0551129e-09 -408.4741 0 Loop time of 1.70822 on 1 procs for 824 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.467089515 -408.474096952 -408.474096952 Force two-norm initial, final = 1.07516 2.16386e-11 Force max component initial, final = 1.02992 1.51713e-11 Final line search alpha, max atom move = 1 1.51713e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4145 | 1.4145 | 1.4145 | 0.0 | 82.81 Neigh | 0.12622 | 0.12622 | 0.12622 | 0.0 | 7.39 Comm | 0.041647 | 0.041647 | 0.041647 | 0.0 | 2.44 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.05 Other | | 0.1248 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 618111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618111 -408.57012 -408.57012 -369.5955 -24.140746 60.021501 -1144.6672 -408.57012 0 618200 -408.57711 -408.57711 -7.5754968 10.996775 -30.181256 -3.542009 -408.57711 0 618300 -408.57715 -408.57715 1.9369773 1.9566332 7.2622172 -3.4079186 -408.57715 0 618400 -408.57715 -408.57715 0.54005067 0.16720623 0.6070408 0.84590499 -408.57715 0 618500 -408.57715 -408.57715 0.00075857221 0.0066364136 0.00054822064 -0.0049089176 -408.57715 0 618600 -408.57715 -408.57715 0.0059325202 0.011001228 0.0023094732 0.0044868596 -408.57715 0 618700 -408.57715 -408.57715 0.00023984654 0.00016015299 6.8104387e-05 0.00049128225 -408.57715 0 618704 -408.57715 -408.57715 -9.52082e-05 0.00072293316 0.00073492227 -0.00174348 -408.57715 0 Loop time of 1.09655 on 1 procs for 593 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 = -408.570119334 -408.577152361 -408.577152361 Force two-norm initial, final = 1.02515 1.75839e-06 Force max component initial, final = 0.979658 1.49251e-06 Final line search alpha, max atom move = 1 1.49251e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9351 | 0.9351 | 0.9351 | 0.0 | 85.28 Neigh | 0.062528 | 0.062528 | 0.062528 | 0.0 | 5.70 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 1.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.07636 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 618704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618704 -408.66418 -408.66418 -327.49515 -88.714405 115.41732 -1009.1884 -408.66418 0 618752 -408.66974 -408.66974 19.04652 11.893145 25.706197 19.540219 -408.66974 0 Loop time of 0.173546 on 1 procs for 48 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.664178077 -408.669736658 -408.669736658 Force two-norm initial, final = 0.912526 0.033507 Force max component initial, final = 0.86342 0.0219843 Final line search alpha, max atom move = 6.30056e-06 1.38513e-07 Iterations, force evaluations = 48 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094062 | 0.094062 | 0.094062 | 0.0 | 54.20 Neigh | 0.030084 | 0.030084 | 0.030084 | 0.0 | 17.33 Comm | 0.0032713 | 0.0032713 | 0.0032713 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.04 Other | | 0.04606 | | | 26.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 618752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618752 -408.74145 -408.74145 -246.63129 -150.95377 204.66271 -793.60279 -408.74145 0 618762 -408.74411 -408.74411 231.20346 322.70719 213.58825 157.31493 -408.74411 0 Loop time of 0.0819061 on 1 procs for 10 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.741445738 -408.744106828 -408.744106828 Force two-norm initial, final = 0.747165 0.363109 Force max component initial, final = 0.678775 0.275951 Final line search alpha, max atom move = 4.56011e-08 1.25836e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063491 | 0.063491 | 0.063491 | 0.0 | 77.52 Neigh | 0.014303 | 0.014303 | 0.014303 | 0.0 | 17.46 Comm | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Other | | 0.002846 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618762 -408.79375 -408.79375 47.894874 94.705063 450.98972 -402.01016 -408.79375 0 618800 -408.79796 -408.79796 -94.352211 -195.98892 -18.223532 -68.844183 -408.79796 0 618900 -408.79915 -408.79915 -8.694439 -0.46954817 -18.386299 -7.22747 -408.79915 0 619000 -408.79917 -408.79917 3.6579 1.9290444 6.3062053 2.7384503 -408.79917 0 619100 -408.79917 -408.79917 0.23703136 0.39347755 0.51355823 -0.19594169 -408.79917 0 619200 -408.79917 -408.79917 0.10935115 0.21764127 0.035241104 0.075171073 -408.79917 0 619300 -408.79917 -408.79917 0.073401858 0.094417907 0.10753726 0.018250411 -408.79917 0 619400 -408.79917 -408.79917 0.018345625 -0.015948998 0.0094925997 0.061493272 -408.79917 0 619419 -408.79917 -408.79917 -0.0029099136 -0.015519877 0.0099502685 -0.0031601319 -408.79917 0 Loop time of 0.97769 on 1 procs for 657 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 = -408.793745516 -408.799174544 -408.799174544 Force two-norm initial, final = 0.555675 2.13478e-05 Force max component initial, final = 0.385597 1.3269e-05 Final line search alpha, max atom move = 1 1.3269e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80005 | 0.80005 | 0.80005 | 0.0 | 81.83 Neigh | 0.089906 | 0.089906 | 0.089906 | 0.0 | 9.20 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.40 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.06341 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619419 -408.82622 -408.82622 -96.531846 -296.84924 309.15523 -301.90153 -408.82622 0 619500 -408.82712 -408.82712 6.692993 -7.3272943 22.945618 4.4606559 -408.82712 0 619600 -408.82713 -408.82713 -0.44530454 1.0081681 -1.1957717 -1.14831 -408.82713 0 619666 -408.82713 -408.82713 0.065795236 0.046270888 0.093779614 0.057335207 -408.82713 0 Loop time of 0.32469 on 1 procs for 247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.826217058 -408.827134807 -408.827134807 Force two-norm initial, final = 0.455865 0.000124195 Force max component initial, final = 0.264331 8.01526e-05 Final line search alpha, max atom move = 1 8.01526e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26362 | 0.26362 | 0.26362 | 0.0 | 81.19 Neigh | 0.026035 | 0.026035 | 0.026035 | 0.0 | 8.02 Comm | 0.0096104 | 0.0096104 | 0.0096104 | 0.0 | 2.96 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.01 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.07 Other | | 0.02516 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 619666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619666 -408.83131 -408.83131 -15.197338 -349.05114 349.96099 -46.501867 -408.83131 0 619700 -408.83142 -408.83142 -0.19268828 1.919443 -0.6359289 -1.861579 -408.83142 0 619800 -408.83142 -408.83142 -0.0019068397 0.0074483036 0.014855271 -0.028024093 -408.83142 0 619813 -408.83142 -408.83142 -0.043985868 -0.060846279 -0.041049864 -0.030061459 -408.83142 0 Loop time of 0.17143 on 1 procs for 147 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 = -408.83131336 -408.83141553 -408.83141553 Force two-norm initial, final = 0.424634 7.7629e-05 Force max component initial, final = 0.299198 5.20354e-05 Final line search alpha, max atom move = 1 5.20354e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14703 | 0.14703 | 0.14703 | 0.0 | 85.77 Neigh | 0.0060446 | 0.0060446 | 0.0060446 | 0.0 | 3.53 Comm | 0.0046642 | 0.0046642 | 0.0046642 | 0.0 | 2.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.08 Other | | 0.01351 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 619813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619813 -408.81641 -408.81641 52.553957 -382.06431 371.96119 167.76499 -408.81641 0 619900 -408.81665 -408.81665 1.4260956 4.551348 0.73468216 -1.0077434 -408.81665 0 620000 -408.81665 -408.81665 1.3354095 -0.49509242 3.5603601 0.94096069 -408.81665 0 620100 -408.81665 -408.81665 1.2309973 2.7590699 1.9337884 -0.99986641 -408.81665 0 620200 -408.81665 -408.81665 0.16881959 0.33030209 0.13409903 0.04205767 -408.81665 0 620300 -408.81665 -408.81665 -0.00090284526 -0.0034835021 -0.000970069 0.0017450354 -408.81665 0 620400 -408.81665 -408.81665 0.00030804337 0.00012092455 0.00027932698 0.00052387857 -408.81665 0 620500 -408.81665 -408.81665 -2.5427844e-06 -3.7680103e-05 -1.2297829e-05 4.2349578e-05 -408.81665 0 620600 -408.81665 -408.81665 -1.1247822e-08 2.0123718e-08 -2.7536304e-08 -2.6330879e-08 -408.81665 0 620700 -408.81665 -408.81665 2.0075595e-09 1.9212846e-09 2.1907939e-09 1.9106e-09 -408.81665 0 620732 -408.81665 -408.81665 -9.027365e-10 -6.8955593e-10 3.7047864e-09 -5.7234399e-09 -408.81665 0 Loop time of 1.9887 on 1 procs for 919 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 = -408.816410548 -408.816654419 -408.816654419 Force two-norm initial, final = 0.480145 7.3049e-12 Force max component initial, final = 0.326641 4.89295e-12 Final line search alpha, max atom move = 1 4.89295e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7585 | 1.7585 | 1.7585 | 0.0 | 88.43 Neigh | 0.0048895 | 0.0048895 | 0.0048895 | 0.0 | 0.25 Comm | 0.087288 | 0.087288 | 0.087288 | 0.0 | 4.39 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.05 Other | | 0.1368 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 620732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620732 -408.78704 -408.78704 108.19406 -372.62554 372.88078 324.32694 -408.78704 0 620800 -408.78763 -408.78763 7.9775401 20.811098 8.1960996 -5.074577 -408.78763 0 620900 -408.78764 -408.78764 0.13656243 0.11738528 0.10609323 0.18620878 -408.78764 0 621000 -408.78764 -408.78764 0.0032979359 -0.0079421507 0.01779536 4.0598198e-05 -408.78764 0 621100 -408.78764 -408.78764 7.2360726e-07 -3.2969785e-05 -3.274501e-05 6.7885617e-05 -408.78764 0 621200 -408.78764 -408.78764 -1.9181047e-08 -1.1460825e-08 -3.2623209e-08 -1.3459107e-08 -408.78764 0 621212 -408.78764 -408.78764 -1.7051511e-08 -1.4858884e-08 -1.8746622e-08 -1.7549027e-08 -408.78764 0 Loop time of 0.968992 on 1 procs for 480 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 = -408.787036888 -408.787637716 -408.787637716 Force two-norm initial, final = 0.536469 5.36547e-11 Force max component initial, final = 0.318802 1.60248e-11 Final line search alpha, max atom move = 1 1.60248e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80727 | 0.80727 | 0.80727 | 0.0 | 83.31 Neigh | 0.015568 | 0.015568 | 0.015568 | 0.0 | 1.61 Comm | 0.051284 | 0.051284 | 0.051284 | 0.0 | 5.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.09423 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621212 -408.7515 -408.7515 131.39413 -347.40795 345.75174 395.83859 -408.7515 0 621300 -408.75234 -408.75234 -1.2897879 -17.867072 5.4290018 8.5687061 -408.75234 0 621400 -408.75234 -408.75234 1.1949551 1.2190454 1.0313447 1.3344751 -408.75234 0 621500 -408.75234 -408.75234 0.014465347 0.034322532 -0.03769506 0.04676857 -408.75234 0 621509 -408.75234 -408.75234 -0.0026729426 -0.0033342153 -0.0096713083 0.0049866958 -408.75234 0 Loop time of 0.601243 on 1 procs for 297 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 = -408.751500596 -408.752342898 -408.752342898 Force two-norm initial, final = 0.549708 1.00312e-05 Force max component initial, final = 0.338456 8.26831e-06 Final line search alpha, max atom move = 1 8.26831e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51074 | 0.51074 | 0.51074 | 0.0 | 84.95 Neigh | 0.029094 | 0.029094 | 0.029094 | 0.0 | 4.84 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 2.00 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.05 Other | | 0.049 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 621509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621509 -408.71469 -408.71469 139.45358 -300.70616 301.12764 417.93927 -408.71469 0 621600 -408.71556 -408.71556 -2.9964737 -2.0836115 -5.772589 -1.1332206 -408.71556 0 621700 -408.71556 -408.71556 -3.4167098 -1.6216634 -3.7257836 -4.9026825 -408.71556 0 621800 -408.71557 -408.71557 -0.97451658 -0.19391439 -1.684876 -1.0447594 -408.71557 0 621900 -408.71557 -408.71557 -1.1374741 -2.2198596 -1.1170705 -0.075492302 -408.71557 0 622000 -408.71557 -408.71557 -0.004823384 0.0027178293 -0.0054750003 -0.011712981 -408.71557 0 622100 -408.71557 -408.71557 -0.00020981536 0.0012841148 0.0016453268 -0.0035588876 -408.71557 0 622200 -408.71557 -408.71557 -2.2473204e-05 -1.4343328e-05 -9.9865615e-06 -4.3089722e-05 -408.71557 0 622300 -408.71557 -408.71557 8.7645931e-10 -6.1096161e-10 1.1356094e-08 -8.1157541e-09 -408.71557 0 622321 -408.71557 -408.71557 5.8532957e-09 -2.130091e-08 4.9227835e-08 -1.0367039e-08 -408.71557 0 Loop time of 1.33247 on 1 procs for 812 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 = -408.714688182 -408.715565963 -408.715565963 Force two-norm initial, final = 0.522486 4.70532e-11 Force max component initial, final = 0.357388 4.2093e-11 Final line search alpha, max atom move = 1 4.2093e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 85.73 Neigh | 0.020977 | 0.020977 | 0.020977 | 0.0 | 1.57 Comm | 0.044564 | 0.044564 | 0.044564 | 0.0 | 3.34 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Other | | 0.1236 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 622321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622321 -408.68113 -408.68113 130.27559 -238.2208 247.14668 381.90088 -408.68113 0 622400 -408.68183 -408.68183 7.5028083 8.8087337 -0.59163445 14.291326 -408.68183 0 622500 -408.68184 -408.68184 0.80259998 -0.056332929 1.6897785 0.77435432 -408.68184 0 622600 -408.68184 -408.68184 0.28292216 0.12980499 0.27209485 0.44686663 -408.68184 0 622700 -408.68184 -408.68184 -0.018888971 -0.04645171 0.06184744 -0.072062644 -408.68184 0 622800 -408.68184 -408.68184 -0.0012985773 -0.00016466165 -2.3470142e-05 -0.0037076 -408.68184 0 622900 -408.68184 -408.68184 -2.9437712e-05 -0.00020686098 5.4610503e-05 6.3937339e-05 -408.68184 0 623000 -408.68184 -408.68184 -7.4604798e-06 -5.1186593e-06 -1.225777e-05 -5.00501e-06 -408.68184 0 623086 -408.68184 -408.68184 3.9715845e-08 4.2994726e-08 2.3230419e-08 5.292239e-08 -408.68184 0 Loop time of 1.27753 on 1 procs for 765 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 = -408.681127632 -408.681839223 -408.681839223 Force two-norm initial, final = 0.450961 8.55124e-11 Force max component initial, final = 0.326604 4.52559e-11 Final line search alpha, max atom move = 1 4.52559e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 87.88 Neigh | 0.022402 | 0.022402 | 0.022402 | 0.0 | 1.75 Comm | 0.028327 | 0.028327 | 0.028327 | 0.0 | 2.22 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.07 Other | | 0.1031 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 623086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623086 -408.65551 -408.65551 98.801703 -177.91012 182.20811 292.10711 -408.65551 0 623100 -408.65587 -408.65587 0.9886404 4.7164235 13.869638 -15.62014 -408.65587 0 623200 -408.65594 -408.65594 2.5144939 1.2373263 1.3940677 4.9120877 -408.65594 0 623300 -408.65594 -408.65594 3.1022102 2.4360272 5.7018113 1.1687921 -408.65594 0 623400 -408.65594 -408.65594 0.33470822 0.40591973 0.5752742 0.022930736 -408.65594 0 623500 -408.65594 -408.65594 -0.00072289271 -0.026450604 -0.071210774 0.095492699 -408.65594 0 623600 -408.65594 -408.65594 -0.020500034 -0.03374638 -0.041476916 0.013723193 -408.65594 0 623700 -408.65594 -408.65594 -0.001975073 0.0038034287 0.023292468 -0.033021115 -408.65594 0 623766 -408.65594 -408.65594 0.0099582082 0.010059336 0.01887885 0.00093643879 -408.65594 0 Loop time of 1.14114 on 1 procs for 680 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 = -408.655511508 -408.655942392 -408.655942392 Force two-norm initial, final = 0.341068 1.95546e-05 Force max component initial, final = 0.249837 1.61468e-05 Final line search alpha, max atom move = 1 1.61468e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98479 | 0.98479 | 0.98479 | 0.0 | 86.30 Neigh | 0.021275 | 0.021275 | 0.021275 | 0.0 | 1.86 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 2.19 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.1091 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 623766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623766 -408.63862 -408.63862 66.640455 -109.00081 113.8546 195.06757 -408.63862 0 623800 -408.63879 -408.63879 -2.3539481 -1.0125201 -3.3970191 -2.6523052 -408.63879 0 623900 -408.6388 -408.6388 -0.084457061 -0.12440535 0.32385426 -0.45282009 -408.6388 0 624000 -408.6388 -408.6388 -0.20883552 -0.37608396 -0.12481103 -0.12561156 -408.6388 0 624100 -408.6388 -408.6388 0.085762462 0.15918158 0.058343347 0.039762458 -408.6388 0 624200 -408.6388 -408.6388 -0.000875918 -0.00091959878 -0.00097481387 -0.00073334135 -408.6388 0 624300 -408.6388 -408.6388 7.2288465e-07 5.207113e-07 8.7214806e-07 7.7579459e-07 -408.6388 0 624375 -408.6388 -408.6388 3.0375924e-09 -4.4547448e-09 2.5312917e-09 1.103623e-08 -408.6388 0 Loop time of 0.944035 on 1 procs for 609 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 = -408.638615369 -408.638799459 -408.638799459 Force two-norm initial, final = 0.220769 1.2174e-11 Force max component initial, final = 0.166852 9.43955e-12 Final line search alpha, max atom move = 1 9.43955e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76157 | 0.76157 | 0.76157 | 0.0 | 80.67 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 1.43 Comm | 0.036573 | 0.036573 | 0.036573 | 0.0 | 3.87 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.1316 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 624375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624375 -408.63263 -408.63263 23.349453 -43.924399 43.140251 70.832505 -408.63263 0 624400 -408.63265 -408.63265 0.18347922 -0.48987797 4.0509854 -3.0106698 -408.63265 0 624500 -408.63265 -408.63265 0.39239653 -0.096702996 0.75555824 0.51833434 -408.63265 0 624600 -408.63265 -408.63265 0.26740258 0.28399538 0.64170885 -0.1234965 -408.63265 0 624700 -408.63265 -408.63265 0.098281609 -0.0090720858 0.099730686 0.20418623 -408.63265 0 624800 -408.63265 -408.63265 -0.17579206 -0.29626442 -0.10916894 -0.12194283 -408.63265 0 624900 -408.63265 -408.63265 0.00044907815 0.0004075109 0.00062946299 0.00031026055 -408.63265 0 625000 -408.63265 -408.63265 -4.0740422e-06 -1.2138839e-06 -4.3640999e-06 -6.6441426e-06 -408.63265 0 625100 -408.63265 -408.63265 1.6596943e-08 7.2313878e-08 1.0202187e-07 -1.2454492e-07 -408.63265 0 625150 -408.63265 -408.63265 -5.289036e-09 -1.5185565e-09 -7.1692048e-09 -7.1793465e-09 -408.63265 0 Loop time of 1.35988 on 1 procs for 775 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 = -408.632628615 -408.632654405 -408.632654405 Force two-norm initial, final = 0.0826536 2.23194e-11 Force max component initial, final = 0.0605903 6.14114e-12 Final line search alpha, max atom move = 1 6.14114e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 88.87 Neigh | 0.0061572 | 0.0061572 | 0.0061572 | 0.0 | 0.45 Comm | 0.025981 | 0.025981 | 0.025981 | 0.0 | 1.91 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1182 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 625150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625150 -408.63726 -408.63726 -17.061622 28.888382 -27.5549 -52.518348 -408.63726 0 625200 -408.63727 -408.63727 2.0821148 0.28431614 4.0007905 1.9612376 -408.63727 0 625300 -408.63727 -408.63727 0.40027089 0.30339972 0.65314491 0.24426804 -408.63727 0 625400 -408.63727 -408.63727 0.28427345 0.47611588 0.19721232 0.17949216 -408.63727 0 625500 -408.63727 -408.63727 0.037828278 0.019316891 0.040332781 0.053835162 -408.63727 0 625600 -408.63727 -408.63727 1.0455246e-06 -4.6716185e-05 -5.3703011e-05 0.00010355577 -408.63727 0 625700 -408.63727 -408.63727 -2.242161e-07 1.1355531e-07 -6.5705147e-07 -1.2915215e-07 -408.63727 0 625795 -408.63727 -408.63727 -1.1557385e-08 -1.2152375e-08 -1.3971862e-08 -8.5479174e-09 -408.63727 0 Loop time of 0.935854 on 1 procs for 645 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.637258276 -408.637271083 -408.637271083 Force two-norm initial, final = 0.0580213 1.79004e-11 Force max component initial, final = 0.0449251 1.19518e-11 Final line search alpha, max atom move = 1 1.19518e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83024 | 0.83024 | 0.83024 | 0.0 | 88.71 Neigh | 0.0078578 | 0.0078578 | 0.0078578 | 0.0 | 0.84 Comm | 0.030554 | 0.030554 | 0.030554 | 0.0 | 3.26 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.06638 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625795 -408.65252 -408.65252 -57.767489 96.555376 -96.798989 -173.05885 -408.65252 0 625800 -408.65259 -408.65259 -14.816501 92.445388 90.492236 -227.38713 -408.65259 0 625900 -408.65266 -408.65266 4.7358201 -0.18323737 9.1502355 5.2404621 -408.65266 0 626000 -408.65266 -408.65266 -0.08012743 -0.057234254 -0.020289583 -0.16285845 -408.65266 0 626100 -408.65266 -408.65266 -0.1974391 -0.23139734 -0.36242654 0.0015065858 -408.65266 0 626200 -408.65266 -408.65266 0.00049933965 -0.00032646369 0.0030970963 -0.0012726136 -408.65266 0 626261 -408.65266 -408.65266 0.00090824638 0.00104137 0.00093588568 0.00074748341 -408.65266 0 Loop time of 0.845001 on 1 procs for 466 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 = -408.652517682 -408.652662368 -408.652662368 Force two-norm initial, final = 0.194058 1.39545e-06 Force max component initial, final = 0.148036 8.90684e-07 Final line search alpha, max atom move = 1 8.90684e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71697 | 0.71697 | 0.71697 | 0.0 | 84.85 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 2.66 Comm | 0.037264 | 0.037264 | 0.037264 | 0.0 | 4.41 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.06763 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 626261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626261 -408.67731 -408.67731 -93.385578 161.79685 -163.18257 -278.77101 -408.67731 0 626300 -408.67766 -408.67766 20.811916 30.923283 7.9236501 23.588814 -408.67766 0 626400 -408.67769 -408.67769 -1.5548364 -0.10069168 -2.9142618 -1.6495556 -408.67769 0 626500 -408.67769 -408.67769 0.090314706 -0.069948449 0.63562315 -0.29473058 -408.67769 0 626600 -408.67769 -408.67769 0.051708798 0.13622487 0.12197582 -0.10307429 -408.67769 0 626700 -408.67769 -408.67769 -0.00035485315 0.0015615089 -0.00061938822 -0.0020066802 -408.67769 0 626800 -408.67769 -408.67769 -9.6582188e-06 0.00045582052 6.7592425e-05 -0.0005523876 -408.67769 0 626900 -408.67769 -408.67769 -5.59419e-06 -2.9803337e-06 -6.7344992e-07 -1.3128786e-05 -408.67769 0 626976 -408.67769 -408.67769 -5.5086331e-09 -1.0361932e-07 9.9650767e-08 -1.255735e-08 -408.67769 0 Loop time of 1.02777 on 1 procs for 715 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 = -408.677311081 -408.677694071 -408.677694071 Force two-norm initial, final = 0.317679 1.24435e-10 Force max component initial, final = 0.238451 8.86139e-11 Final line search alpha, max atom move = 1 8.86139e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87901 | 0.87901 | 0.87901 | 0.0 | 85.53 Neigh | 0.03182 | 0.03182 | 0.03182 | 0.0 | 3.10 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 3.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.08 Other | | 0.08419 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626976 -408.70985 -408.70985 -121.74565 219.59025 -224.97718 -359.85003 -408.70985 0 627000 -408.71041 -408.71041 6.0119092 33.113467 -41.115115 26.037375 -408.71041 0 627100 -408.7105 -408.7105 -2.3204598 -35.844433 12.944247 15.938806 -408.7105 0 627200 -408.7105 -408.7105 -0.24796823 -0.40868178 -0.87964163 0.54441872 -408.7105 0 627300 -408.7105 -408.7105 0.67013205 0.99222371 0.87914761 0.13902484 -408.7105 0 627400 -408.7105 -408.7105 -0.020090601 -0.22034985 -0.015577223 0.17565527 -408.7105 0 627500 -408.7105 -408.7105 3.8374787e-05 0.00026633136 0.0002204103 -0.0003716173 -408.7105 0 627587 -408.7105 -408.7105 -1.9860594e-05 -3.4935628e-05 0.00016755255 -0.00019219871 -408.7105 0 Loop time of 1.36543 on 1 procs for 611 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 = -408.709849485 -408.710500933 -408.710500933 Force two-norm initial, final = 0.419719 2.20907e-07 Force max component initial, final = 0.307781 1.64402e-07 Final line search alpha, max atom move = 1 1.64402e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 85.06 Neigh | 0.044619 | 0.044619 | 0.044619 | 0.0 | 3.27 Comm | 0.039698 | 0.039698 | 0.039698 | 0.0 | 2.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1188 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 627587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627587 -408.74664 -408.74664 -135.2479 277.94461 -279.85154 -403.83676 -408.74664 0 627600 -408.74734 -408.74734 49.970986 38.72177 90.959914 20.231275 -408.74734 0 627700 -408.74749 -408.74749 4.0506468 3.6468523 3.0377412 5.467347 -408.74749 0 627800 -408.74749 -408.74749 -0.081033163 -0.070234494 -0.076309897 -0.096555099 -408.74749 0 627900 -408.74749 -408.74749 -0.0027521179 0.0069446407 -0.0046414812 -0.010559513 -408.74749 0 628000 -408.74749 -408.74749 -3.7109578e-08 -6.906009e-06 -3.8176439e-06 1.0612324e-05 -408.74749 0 628046 -408.74749 -408.74749 -8.600983e-10 5.9767902e-10 5.9189647e-09 -9.0969387e-09 -408.74749 0 Loop time of 0.921368 on 1 procs for 459 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 = -408.746643039 -408.747486404 -408.747486404 Force two-norm initial, final = 0.494667 2.44606e-11 Force max component initial, final = 0.34537 7.78066e-12 Final line search alpha, max atom move = 1 7.78066e-12 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79838 | 0.79838 | 0.79838 | 0.0 | 86.65 Neigh | 0.033301 | 0.033301 | 0.033301 | 0.0 | 3.61 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 2.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.06961 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 628046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628046 -408.78329 -408.78329 -132.13662 326.12644 -323.35897 -399.17733 -408.78329 0 628100 -408.78413 -408.78413 -0.85031488 25.012409 -3.1957713 -24.367583 -408.78413 0 628200 -408.78415 -408.78415 -0.54513395 -0.59109095 -0.55422853 -0.49008235 -408.78415 0 628300 -408.78415 -408.78415 -0.067647805 -0.09408074 0.045119407 -0.15398208 -408.78415 0 628334 -408.78415 -408.78415 -0.0020867167 -0.0035473963 -0.010938244 0.0082254905 -408.78415 0 Loop time of 0.659491 on 1 procs for 288 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.783288791 -408.784145589 -408.784145589 Force two-norm initial, final = 0.531277 2.12391e-05 Force max component initial, final = 0.341349 9.35462e-06 Final line search alpha, max atom move = 1 9.35462e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56934 | 0.56934 | 0.56934 | 0.0 | 86.33 Neigh | 0.030678 | 0.030678 | 0.030678 | 0.0 | 4.65 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 1.91 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.05 Other | | 0.04648 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628334 -408.81492 -408.81492 -113.78339 353.07971 -356.52322 -337.90666 -408.81492 0 628400 -408.81555 -408.81555 -15.749036 -11.381203 -0.39616415 -35.46974 -408.81555 0 628500 -408.81557 -408.81557 -0.9887437 -0.94322189 1.7781335 -3.8011428 -408.81557 0 628600 -408.81557 -408.81557 0.040461983 -0.4035678 0.57098601 -0.046032259 -408.81557 0 628700 -408.81557 -408.81557 0.023350446 0.38954893 -0.15623537 -0.16326223 -408.81557 0 628800 -408.81557 -408.81557 -0.031672119 -0.05153941 -0.021096516 -0.022380431 -408.81557 0 628900 -408.81557 -408.81557 4.3437136e-05 4.4556592e-05 4.7491032e-05 3.8263785e-05 -408.81557 0 629000 -408.81557 -408.81557 -1.9849124e-07 -2.742636e-07 -1.3402814e-07 -1.8718197e-07 -408.81557 0 629100 -408.81557 -408.81557 -1.4725192e-08 -6.9352187e-08 2.0880689e-08 4.2959206e-09 -408.81557 0 629174 -408.81557 -408.81557 -8.9216952e-10 8.2484875e-10 -4.5390094e-10 -3.0474564e-09 -408.81557 0 Loop time of 1.33187 on 1 procs for 840 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 = -408.814917883 -408.815571468 -408.815571468 Force two-norm initial, final = 0.525153 3.95709e-12 Force max component initial, final = 0.304844 2.60594e-12 Final line search alpha, max atom move = 1 2.60594e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1128 | 1.1128 | 1.1128 | 0.0 | 83.55 Neigh | 0.063603 | 0.063603 | 0.063603 | 0.0 | 4.78 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 2.65 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.08 Other | | 0.119 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 629174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629174 -408.83426 -408.83426 -68.557876 367.67652 -369.1881 -204.16205 -408.83426 0 629200 -408.83455 -408.83455 2.2286302 -0.10121963 -2.4884701 9.2755802 -408.83455 0 629300 -408.83457 -408.83457 1.8613156 1.4492447 1.92823 2.2064722 -408.83457 0 629400 -408.83457 -408.83457 0.16626544 -0.039617722 0.37894151 0.15947252 -408.83457 0 629476 -408.83457 -408.83457 0.025890576 0.022189444 0.046683073 0.0087992107 -408.83457 0 Loop time of 0.544254 on 1 procs for 302 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 = -408.834261847 -408.834569188 -408.834569188 Force two-norm initial, final = 0.481595 4.58837e-05 Force max component initial, final = 0.315646 3.99225e-05 Final line search alpha, max atom move = 1 3.99225e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42898 | 0.42898 | 0.42898 | 0.0 | 78.82 Neigh | 0.034557 | 0.034557 | 0.034557 | 0.0 | 6.35 Comm | 0.012315 | 0.012315 | 0.012315 | 0.0 | 2.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.07 Other | | 0.06797 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 629476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629476 -408.83392 -408.83392 3.9546429 364.16544 -357.22584 4.9243315 -408.83392 0 629499 -408.83402 -408.83402 0.030445545 0.014019832 0.063994542 0.013322261 -408.83402 0 Loop time of 0.0266459 on 1 procs for 23 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.833922978 -408.834020603 -408.834020603 Force two-norm initial, final = 0.436142 9.40944e-05 Force max component initial, final = 0.311336 5.47282e-05 Final line search alpha, max atom move = 1 5.47282e-05 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023616 | 0.023616 | 0.023616 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.002308 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 629499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629499 -408.81004 -408.81004 86.585479 323.98225 -327.68931 263.4635 -408.81004 0 629500 -408.81013 -408.81013 -170.42829 -100.97839 -227.70081 -182.60566 -408.81013 0 629600 -408.81045 -408.81045 -12.653586 -15.236596 -13.356348 -9.3678155 -408.81045 0 629700 -408.81045 -408.81045 0.11742976 -0.20929398 0.29033141 0.27125187 -408.81045 0 629800 -408.81045 -408.81045 -0.43963795 -0.32279085 -0.56773669 -0.42838631 -408.81045 0 629900 -408.81045 -408.81045 -0.00021578113 -0.036325402 0.050711814 -0.015033756 -408.81045 0 630000 -408.81045 -408.81045 -0.00010383321 -8.4318817e-05 0.001795018 -0.0020221989 -408.81045 0 630100 -408.81045 -408.81045 -1.5582743e-05 1.8335904e-05 8.7194449e-05 -0.00015227858 -408.81045 0 630103 -408.81045 -408.81045 0.00011076274 0.00012162887 0.00010976236 0.000100897 -408.81045 0 Loop time of 0.955543 on 1 procs for 604 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 = -408.810040854 -408.810451236 -408.810451236 Force two-norm initial, final = 0.459433 1.65265e-07 Force max component initial, final = 0.280152 1.03966e-07 Final line search alpha, max atom move = 1 1.03966e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84025 | 0.84025 | 0.84025 | 0.0 | 87.93 Neigh | 0.016622 | 0.016622 | 0.016622 | 0.0 | 1.74 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 2.45 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.07438 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630103 -408.75952 -408.75952 185.3249 271.27234 -274.86457 559.56692 -408.75952 0 630200 -408.76103 -408.76103 13.877924 26.497885 12.627236 2.508652 -408.76103 0 630300 -408.76104 -408.76104 0.067733419 0.7048111 -0.12650436 -0.37510649 -408.76104 0 630400 -408.76104 -408.76104 0.11097874 -0.14146949 -0.089424041 0.56382976 -408.76104 0 630500 -408.76104 -408.76104 -0.08060904 -0.085948327 -0.073630122 -0.08224867 -408.76104 0 630600 -408.76104 -408.76104 0.00091915902 -0.00020134163 -0.010919745 0.013878564 -408.76104 0 630633 -408.76104 -408.76104 -0.00084474296 -0.00085841111 -0.00071199468 -0.0009638231 -408.76104 0 Loop time of 1.2026 on 1 procs for 530 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 = -408.759518584 -408.761037308 -408.761037308 Force two-norm initial, final = 0.600675 1.34442e-06 Force max component initial, final = 0.478421 8.23937e-07 Final line search alpha, max atom move = 1 8.23937e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 87.87 Neigh | 0.038518 | 0.038518 | 0.038518 | 0.0 | 3.20 Comm | 0.038443 | 0.038443 | 0.038443 | 0.0 | 3.20 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.06807 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 630633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630633 -408.68527 -408.68527 275.96844 192.86388 -208.77568 843.81714 -408.68527 0 630700 -408.68848 -408.68848 -3.0764901 24.268062 -61.263295 27.765762 -408.68848 0 630800 -408.68856 -408.68856 1.8593446 4.0077918 -0.53964953 2.1098916 -408.68856 0 630900 -408.68856 -408.68856 1.6328772 0.78533926 4.3033921 -0.19009973 -408.68856 0 631000 -408.68856 -408.68856 -0.058404878 0.063692776 -0.043117573 -0.19578984 -408.68856 0 631079 -408.68856 -408.68856 -0.003379383 -0.022511272 -0.017881394 0.030254517 -408.68856 0 Loop time of 1.04496 on 1 procs for 446 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 = -408.685270707 -408.688559111 -408.688559111 Force two-norm initial, final = 0.794666 4.26692e-05 Force max component initial, final = 0.721547 2.58654e-05 Final line search alpha, max atom move = 1 2.58654e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89945 | 0.89945 | 0.89945 | 0.0 | 86.08 Neigh | 0.054526 | 0.054526 | 0.054526 | 0.0 | 5.22 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 1.84 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.07107 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631079 -408.593 -408.593 350.91773 111.79988 -145.10812 1086.0614 -408.593 0 631100 -408.59769 -408.59769 -69.230703 -8.4804754 41.644414 -240.85605 -408.59769 0 631200 -408.59824 -408.59824 -1.5371026 -10.218577 -7.4771267 13.084395 -408.59824 0 631300 -408.59825 -408.59825 0.021035039 -0.89139102 0.85398529 0.10051085 -408.59825 0 631400 -408.59825 -408.59825 0.044563475 1.0223938 -0.82933774 -0.059365587 -408.59825 0 631500 -408.59825 -408.59825 -0.014613895 0.024605077 -0.015390972 -0.053055791 -408.59825 0 631501 -408.59825 -408.59825 0.023417436 0.031179135 0.021196922 0.017876251 -408.59825 0 Loop time of 0.82982 on 1 procs for 422 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 = -408.593004433 -408.598250878 -408.598250878 Force two-norm initial, final = 0.985649 4.06318e-05 Force max component initial, final = 0.92888 2.66767e-05 Final line search alpha, max atom move = 1 2.66767e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68354 | 0.68354 | 0.68354 | 0.0 | 82.37 Neigh | 0.052669 | 0.052669 | 0.052669 | 0.0 | 6.35 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 2.09 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.06 Other | | 0.07571 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 631501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631501 -408.49002 -408.49002 403.24527 36.008245 -83.688513 1257.4161 -408.49002 0 631600 -408.49682 -408.49682 -12.782966 -27.787747 -9.5408496 -1.0203015 -408.49682 0 631700 -408.49683 -408.49683 2.0837103 3.3717199 0.55456543 2.3248455 -408.49683 0 631800 -408.49683 -408.49683 1.1751273 1.9767901 1.6190293 -0.070437455 -408.49683 0 631900 -408.49683 -408.49683 -0.58696513 -0.35871644 -0.43717516 -0.9650038 -408.49683 0 632000 -408.49683 -408.49683 -0.068018096 -0.12687405 -0.08229894 0.0051186979 -408.49683 0 632100 -408.49683 -408.49683 -0.029469466 -0.01412333 -0.0096439652 -0.064641103 -408.49683 0 632200 -408.49683 -408.49683 -0.019820605 -0.0048971458 -0.044308899 -0.01025577 -408.49683 0 632300 -408.49683 -408.49683 -4.3139769e-06 -7.1561703e-05 -0.00010475714 0.00016337691 -408.49683 0 632321 -408.49683 -408.49683 0.0001394955 0.00014332551 0.00014300739 0.00013215362 -408.49683 0 Loop time of 1.37063 on 1 procs for 820 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 = -408.490024928 -408.49683319 -408.49683319 Force two-norm initial, final = 1.12842 2.07093e-07 Force max component initial, final = 1.07572 1.22677e-07 Final line search alpha, max atom move = 1 1.22677e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 86.59 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.10 Comm | 0.043226 | 0.043226 | 0.043226 | 0.0 | 3.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1108 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 632321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632321 -408.38294 -408.38294 433.71333 -24.502681 -31.225748 1356.8684 -408.38294 0 632400 -408.39049 -408.39049 -11.170854 -22.524943 -21.638335 10.650716 -408.39049 0 632500 -408.39058 -408.39058 1.5594963 1.8242158 0.26857097 2.5857021 -408.39058 0 632600 -408.39058 -408.39058 0.88167146 0.58707007 1.3381949 0.71974939 -408.39058 0 632700 -408.39058 -408.39058 -0.74901439 0.00020068025 -1.0301273 -1.2171165 -408.39058 0 632800 -408.39058 -408.39058 -0.0052379372 -0.0032046902 -0.0051862505 -0.0073228709 -408.39058 0 632900 -408.39058 -408.39058 -0.0023003582 -0.0017801326 -0.0031368923 -0.0019840496 -408.39058 0 632901 -408.39058 -408.39058 7.7725719e-05 0.00057109454 -0.00021767502 -0.00012024236 -408.39058 0 Loop time of 0.915306 on 1 procs for 580 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 = -408.382935651 -408.390578097 -408.390578097 Force two-norm initial, final = 1.21353 6.08438e-07 Force max component initial, final = 1.16118 4.89013e-07 Final line search alpha, max atom move = 1 4.89013e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76941 | 0.76941 | 0.76941 | 0.0 | 84.06 Neigh | 0.069908 | 0.069908 | 0.069908 | 0.0 | 7.64 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 2.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.05517 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 632901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632901 -408.27898 -408.27898 432.32334 -67.520612 3.7201255 1360.7705 -408.27898 0 633000 -408.28653 -408.28653 -47.027454 -4.615361 -41.612522 -94.854478 -408.28653 0 633100 -408.28655 -408.28655 0.25413565 -0.49688916 -0.93840553 2.1977016 -408.28655 0 633200 -408.28655 -408.28655 -0.015409421 -0.0094358957 0.04140788 -0.078200249 -408.28655 0 633300 -408.28655 -408.28655 0.0002621861 0.000615239 0.00015740299 1.3916304e-05 -408.28655 0 633400 -408.28655 -408.28655 2.0411166e-05 1.7571367e-05 1.8678124e-05 2.4984008e-05 -408.28655 0 633500 -408.28655 -408.28655 2.8207138e-09 -3.1133907e-07 3.2584524e-07 -6.0440277e-09 -408.28655 0 633600 -408.28655 -408.28655 3.95739e-09 1.049167e-08 3.6282627e-09 -2.2477628e-09 -408.28655 0 633603 -408.28655 -408.28655 1.5794075e-09 5.6035203e-10 1.6337018e-09 2.5441686e-09 -408.28655 0 Loop time of 1.13009 on 1 procs for 702 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 = -408.278976711 -408.286554315 -408.286554315 Force two-norm initial, final = 1.21737 3.79152e-12 Force max component initial, final = 1.16494 2.17761e-12 Final line search alpha, max atom move = 1 2.17761e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91179 | 0.91179 | 0.91179 | 0.0 | 80.68 Neigh | 0.048939 | 0.048939 | 0.048939 | 0.0 | 4.33 Comm | 0.084005 | 0.084005 | 0.084005 | 0.0 | 7.43 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.08448 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 633603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633603 -408.18233 -408.18233 411.07927 -99.691693 28.456311 1304.4732 -408.18233 0 633700 -408.18918 -408.18918 2.1257101 2.9313825 3.2932592 0.1524885 -408.18918 0 633800 -408.1892 -408.1892 -6.0031934 -5.2656649 2.6908936 -15.434809 -408.1892 0 633900 -408.1892 -408.1892 -0.038842407 -0.046196262 -0.069615649 -0.00071531167 -408.1892 0 634000 -408.1892 -408.1892 0.00014059518 0.00046976029 0.00035236117 -0.00040033592 -408.1892 0 634083 -408.1892 -408.1892 1.9169787e-06 -0.00017466986 -6.7562296e-05 0.0002479831 -408.1892 0 Loop time of 0.674527 on 1 procs for 480 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 = -408.182330138 -408.189200562 -408.189200562 Force two-norm initial, final = 1.16828 2.69865e-07 Force max component initial, final = 1.11717 2.12342e-07 Final line search alpha, max atom move = 1 2.12342e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57041 | 0.57041 | 0.57041 | 0.0 | 84.56 Neigh | 0.040498 | 0.040498 | 0.040498 | 0.0 | 6.00 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 2.48 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.04631 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 634083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634083 -408.18101 -408.18101 33.799089 10.103939 -11.735233 103.02856 -408.18101 0 634100 -408.18105 -408.18105 -1.1499534 -2.9224465 -2.1274845 1.6000707 -408.18105 0 634200 -408.18106 -408.18106 -0.4257663 -0.60722612 -0.29473275 -0.37534002 -408.18106 0 634300 -408.18106 -408.18106 -0.06900136 -0.10996547 -0.042225153 -0.054813452 -408.18106 0 634400 -408.18106 -408.18106 -0.033522263 -0.0062829932 -0.081803051 -0.012480745 -408.18106 0 634500 -408.18106 -408.18106 0.00081161825 0.0026048496 -0.0028587294 0.0026887346 -408.18106 0 634600 -408.18106 -408.18106 -7.9426879e-09 -8.1368474e-08 -6.6224911e-08 1.2376532e-07 -408.18106 0 634632 -408.18106 -408.18106 -6.7494886e-08 5.6618053e-08 -3.3666273e-07 7.7560019e-08 -408.18106 0 Loop time of 0.769782 on 1 procs for 549 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.181010792 -408.181055055 -408.181055055 Force two-norm initial, final = 0.0927472 3.02989e-10 Force max component initial, final = 0.0882684 2.88444e-10 Final line search alpha, max atom move = 1 2.88444e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67378 | 0.67378 | 0.67378 | 0.0 | 87.53 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 1.19 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 2.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.016185 | 0.016185 | 0.016185 | 0.0 | 2.10 Other | | 0.05329 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 634632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634632 -408.08661 -408.08661 381.1551 -108.39603 41.341535 1210.5198 -408.08661 0 634700 -408.09237 -408.09237 -91.323505 -29.046177 -128.1792 -116.74514 -408.09237 0 634800 -408.09245 -408.09245 0.079014726 5.2152949 2.1501622 -7.1284129 -408.09245 0 634900 -408.09245 -408.09245 0.59049656 0.20350813 0.54190178 1.0260798 -408.09245 0 635000 -408.09245 -408.09245 -0.11675972 -0.10977794 -0.11935575 -0.12114546 -408.09245 0 635100 -408.09245 -408.09245 0.0003463517 0.00041486362 0.00037779082 0.00024640066 -408.09245 0 635145 -408.09245 -408.09245 -3.7969204e-07 -9.0823872e-06 1.3421712e-05 -5.4784011e-06 -408.09245 0 Loop time of 0.952805 on 1 procs for 513 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.086605547 -408.09245222 -408.09245222 Force two-norm initial, final = 1.08472 1.49634e-08 Force max component initial, final = 1.03713 1.15029e-08 Final line search alpha, max atom move = 1 1.15029e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77695 | 0.77695 | 0.77695 | 0.0 | 81.54 Neigh | 0.073567 | 0.073567 | 0.073567 | 0.0 | 7.72 Comm | 0.027937 | 0.027937 | 0.027937 | 0.0 | 2.93 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.07363 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 635145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635145 -408.01023 -408.01023 339.06469 -105.17333 47.793592 1074.5738 -408.01023 0 635200 -408.01469 -408.01469 6.9150873 15.141422 10.215638 -4.6117977 -408.01469 0 635300 -408.01481 -408.01481 4.6687105 -0.90601283 16.283774 -1.3716301 -408.01481 0 635400 -408.01481 -408.01481 0.35285455 0.23951011 0.63546094 0.18359261 -408.01481 0 635500 -408.01481 -408.01481 -0.087799254 -0.087592592 -0.090884887 -0.084920284 -408.01481 0 635600 -408.01481 -408.01481 -0.00023402388 -0.00038495159 -0.000131068 -0.00018605205 -408.01481 0 635700 -408.01481 -408.01481 2.2701766e-08 1.040912e-07 3.1206592e-08 -6.7192498e-08 -408.01481 0 635744 -408.01481 -408.01481 -8.6315333e-10 8.5588521e-08 4.4498042e-08 -1.3267602e-07 -408.01481 0 Loop time of 0.808526 on 1 procs for 599 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 = -408.01023409 -408.01480677 -408.01480677 Force two-norm initial, final = 0.9632 1.42658e-10 Force max component initial, final = 0.920993 1.13702e-10 Final line search alpha, max atom move = 1 1.13702e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67643 | 0.67643 | 0.67643 | 0.0 | 83.66 Neigh | 0.039385 | 0.039385 | 0.039385 | 0.0 | 4.87 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 2.93 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.08 Other | | 0.06824 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 635744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635744 -407.94661 -407.94661 285.43285 -98.893986 44.766023 910.42652 -407.94661 0 635800 -407.94977 -407.94977 -8.8010697 2.6215542 -94.499887 65.475124 -407.94977 0 635900 -407.9499 -407.9499 -0.14060813 -0.18938027 -0.47604995 0.24360582 -407.9499 0 636000 -407.9499 -407.9499 -0.039284338 -0.21655665 0.016135341 0.082568291 -407.9499 0 636100 -407.9499 -407.9499 -0.0013951074 -0.070986884 0.054270529 0.012531033 -407.9499 0 636200 -407.9499 -407.9499 -0.0013151339 -0.0010567743 -0.0017700573 -0.0011185703 -407.9499 0 636300 -407.9499 -407.9499 -4.6611139e-07 5.438193e-08 5.129409e-08 -1.5040102e-06 -407.9499 0 636302 -407.9499 -407.9499 -5.205151e-06 -1.3447417e-05 -9.496507e-06 7.3284708e-06 -407.9499 0 Loop time of 1.07605 on 1 procs for 558 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 = -407.946614241 -407.949904503 -407.949904503 Force two-norm initial, final = 0.816778 1.5723e-08 Force max component initial, final = 0.780567 1.1534e-08 Final line search alpha, max atom move = 1 1.1534e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88565 | 0.88565 | 0.88565 | 0.0 | 82.31 Neigh | 0.065976 | 0.065976 | 0.065976 | 0.0 | 6.13 Comm | 0.023279 | 0.023279 | 0.023279 | 0.0 | 2.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.1004 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 636302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636302 -407.89536 -407.89536 232.2622 -85.210395 42.032952 739.96404 -407.89536 0 636304 -407.89545 -407.89545 14.859381 -198.23335 -103.12399 345.93548 -407.89545 0 Loop time of 0.035661 on 1 procs for 2 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 = -407.895360272 -407.89544772 -407.89544772 Force two-norm initial, final = 0.664125 0.395046 Force max component initial, final = 0.634603 0.296676 Final line search alpha, max atom move = 6.42906e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02907 | 0.02907 | 0.02907 | 0.0 | 81.52 Neigh | 0.0026488 | 0.0026488 | 0.0026488 | 0.0 | 7.43 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002921 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 636304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636304 -407.85111 -407.85111 203.32649 -273.29908 -69.375421 952.65397 -407.85111 0 636341 -407.85727 -407.85727 42.515928 182.44359 104.05561 -158.95142 -407.85727 0 Loop time of 0.0996101 on 1 procs for 37 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.851110994 -407.857270163 -407.857270163 Force two-norm initial, final = 0.910747 0.233023 Force max component initial, final = 0.817137 0.156569 Final line search alpha, max atom move = 1.74353e-07 2.72983e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067817 | 0.067817 | 0.067817 | 0.0 | 68.08 Neigh | 0.021162 | 0.021162 | 0.021162 | 0.0 | 21.25 Comm | 0.0035431 | 0.0035431 | 0.0035431 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.06 Other | | 0.007024 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636341 -407.82959 -407.82959 163.61602 135.67328 126.64626 228.52851 -407.82959 0 636400 -407.83065 -407.83065 -46.96595 -64.598694 18.782065 -95.081222 -407.83065 0 636500 -407.83086 -407.83086 0.21324138 2.0805909 7.2467427 -8.6876094 -407.83086 0 636600 -407.83086 -407.83086 1.6077737 -4.6012041 2.5284285 6.8960966 -407.83086 0 636700 -407.83086 -407.83086 0.006202833 -0.050732141 0.071574248 -0.0022336079 -407.83086 0 636800 -407.83086 -407.83086 0.0029523973 0.023929623 -0.023987405 0.0089149734 -407.83086 0 636900 -407.83086 -407.83086 -8.7391251e-05 4.7127148e-05 -0.00021531599 -9.3984912e-05 -407.83086 0 636965 -407.83086 -407.83086 0.00024334021 0.00029827487 0.00014097791 0.00029076783 -407.83086 0 Loop time of 0.80803 on 1 procs for 624 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 = -407.829585463 -407.830862089 -407.830862089 Force two-norm initial, final = 0.26346 3.85815e-07 Force max component initial, final = 0.196068 2.55931e-07 Final line search alpha, max atom move = 1 2.55931e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67067 | 0.67067 | 0.67067 | 0.0 | 83.00 Neigh | 0.045863 | 0.045863 | 0.045863 | 0.0 | 5.68 Comm | 0.02346 | 0.02346 | 0.02346 | 0.0 | 2.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.08 Other | | 0.06729 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 636965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636965 -407.81701 -407.81701 60.617441 -23.847877 11.515772 194.18443 -407.81701 0 637000 -407.81715 -407.81715 -2.4652707 9.1032807 -5.1717182 -11.327375 -407.81715 0 637100 -407.81716 -407.81716 0.14986233 -0.30849512 2.1540427 -1.3959606 -407.81716 0 637200 -407.81716 -407.81716 -0.688776 -0.69173413 -0.47673016 -0.89786372 -407.81716 0 637300 -407.81716 -407.81716 -0.48685367 -0.45622074 -0.56227222 -0.44206805 -407.81716 0 637400 -407.81716 -407.81716 -0.001255194 -0.0011513224 -0.0012578382 -0.0013564215 -407.81716 0 637500 -407.81716 -407.81716 1.7346348e-08 2.3237915e-07 1.0743417e-07 -2.8777428e-07 -407.81716 0 637521 -407.81716 -407.81716 2.8135062e-10 -2.0646645e-09 1.6270507e-09 1.2816657e-09 -407.81716 0 Loop time of 0.905807 on 1 procs for 556 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 = -407.817008706 -407.817162495 -407.817162495 Force two-norm initial, final = 0.174372 1.0532e-11 Force max component initial, final = 0.166629 2.33726e-12 Final line search alpha, max atom move = 1 2.33726e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77908 | 0.77908 | 0.77908 | 0.0 | 86.01 Neigh | 0.0302 | 0.0302 | 0.0302 | 0.0 | 3.33 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 2.12 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.07661 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637521 -407.81609 -407.81609 4.7236633 -1.1994341 0.25572934 15.114695 -407.81609 0 637600 -407.81609 -407.81609 -0.1171718 -0.015030512 -0.37384798 0.037363091 -407.81609 0 637700 -407.81609 -407.81609 -0.23522444 -0.38522294 -0.036915888 -0.28353449 -407.81609 0 637800 -407.81609 -407.81609 -0.026740894 0.013306051 -0.013214271 -0.08031446 -407.81609 0 637900 -407.81609 -407.81609 -0.00012112314 0.00014963729 -0.00026498935 -0.00024801735 -407.81609 0 638000 -407.81609 -407.81609 -5.5752612e-06 4.5437144e-06 -2.7483869e-05 6.2143712e-06 -407.81609 0 638047 -407.81609 -407.81609 -4.3900481e-08 2.9796524e-07 2.5064083e-07 -6.8030751e-07 -407.81609 0 Loop time of 0.65553 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.816087942 -407.816088883 -407.816088883 Force two-norm initial, final = 0.0134972 6.76504e-10 Force max component initial, final = 0.0129708 5.83809e-10 Final line search alpha, max atom move = 1 5.83809e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57783 | 0.57783 | 0.57783 | 0.0 | 88.15 Neigh | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.14 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 2.65 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05875 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 638047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638047 -407.82753 -407.82753 -50.303777 20.890357 -10.922584 -160.8791 -407.82753 0 638100 -407.82763 -407.82763 -3.1296067 -3.020267 -5.1941055 -1.1744477 -407.82763 0 638200 -407.82763 -407.82763 -0.26498034 -0.41608576 -0.19580117 -0.18305408 -407.82763 0 638300 -407.82763 -407.82763 0.1815666 0.17965448 0.28091564 0.08412967 -407.82763 0 638400 -407.82763 -407.82763 0.00044717185 -0.02912285 -0.0034050791 0.033869444 -407.82763 0 638500 -407.82763 -407.82763 4.9589004e-05 5.9163053e-05 4.0949313e-05 4.8654645e-05 -407.82763 0 638600 -407.82763 -407.82763 2.3769506e-08 -1.2008726e-06 8.9301414e-07 3.7916699e-07 -407.82763 0 638605 -407.82763 -407.82763 -1.574888e-06 -8.7084519e-07 -8.4314516e-07 -3.0106736e-06 -407.82763 0 Loop time of 0.943042 on 1 procs for 558 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 = -407.8275264 -407.827634435 -407.827634435 Force two-norm initial, final = 0.144641 2.79306e-09 Force max component initial, final = 0.13806 2.58367e-09 Final line search alpha, max atom move = 1 2.58367e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79581 | 0.79581 | 0.79581 | 0.0 | 84.39 Neigh | 0.030688 | 0.030688 | 0.030688 | 0.0 | 3.25 Comm | 0.03402 | 0.03402 | 0.03402 | 0.0 | 3.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.06 Other | | 0.08178 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 638605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638605 -407.85137 -407.85137 -104.19264 41.757075 -21.493786 -332.84122 -407.85137 0 638700 -407.85241 -407.85241 -26.337465 7.8218227 -53.944889 -32.889328 -407.85241 0 638800 -407.85242 -407.85242 -0.0014350379 -0.082161858 -0.47469441 0.55255115 -407.85242 0 638900 -407.85242 -407.85242 -0.034958183 0.011652947 -0.031951833 -0.084575664 -407.85242 0 639000 -407.85242 -407.85242 0.018144554 -0.079159159 0.30341166 -0.16981884 -407.85242 0 639028 -407.85242 -407.85242 -0.0016099282 -0.0029218535 -0.023123062 0.021215131 -407.85242 0 Loop time of 0.591707 on 1 procs for 423 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 = -407.851374528 -407.852421711 -407.852421711 Force two-norm initial, final = 0.299052 2.75797e-05 Force max component initial, final = 0.285615 1.98401e-05 Final line search alpha, max atom move = 1 1.98401e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49347 | 0.49347 | 0.49347 | 0.0 | 83.40 Neigh | 0.031702 | 0.031702 | 0.031702 | 0.0 | 5.36 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.08 Other | | 0.04901 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 639028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639028 -407.88833 -407.88833 -156.7973 60.76403 -30.920104 -500.23582 -407.88833 0 639100 -407.88938 -407.88938 11.084438 54.816794 -16.782621 -4.7808595 -407.88938 0 639200 -407.8894 -407.8894 -0.37260262 -0.88552828 -0.1949027 -0.037376886 -407.8894 0 639300 -407.8894 -407.8894 -0.0048863551 -0.02460107 0.053970203 -0.044028198 -407.8894 0 639400 -407.8894 -407.8894 -0.0061244154 -0.0044602928 -0.0069915829 -0.0069213706 -407.8894 0 639500 -407.8894 -407.8894 -5.5598923e-06 -9.922672e-06 -3.795357e-06 -2.961648e-06 -407.8894 0 639600 -407.8894 -407.8894 -1.8152527e-08 -3.1078234e-08 1.5365931e-08 -3.8745279e-08 -407.8894 0 639615 -407.8894 -407.8894 6.5578048e-09 1.5326037e-09 1.0963251e-08 7.1775597e-09 -407.8894 0 Loop time of 0.962225 on 1 procs for 587 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 = -407.888331124 -407.889403089 -407.889403089 Force two-norm initial, final = 0.449217 1.27086e-11 Force max component initial, final = 0.429206 9.40514e-12 Final line search alpha, max atom move = 1 9.40514e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78281 | 0.78281 | 0.78281 | 0.0 | 81.35 Neigh | 0.03113 | 0.03113 | 0.03113 | 0.0 | 3.24 Comm | 0.04515 | 0.04515 | 0.04515 | 0.0 | 4.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.07 Other | | 0.1024 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 639615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639615 -407.9381 -407.9381 -212.41125 68.943409 -39.000392 -667.17675 -407.9381 0 639700 -407.94 -407.94 -49.695981 -19.197929 -49.456515 -80.433499 -407.94 0 639800 -407.94001 -407.94001 1.2563559 -0.44970103 0.96614239 3.2526263 -407.94001 0 639900 -407.94001 -407.94001 0.33862207 0.40727934 -0.73759921 1.3461861 -407.94001 0 640000 -407.94001 -407.94001 -0.02575721 0.054870069 -0.080817093 -0.051324606 -407.94001 0 640100 -407.94001 -407.94001 -0.0031301127 -0.011860443 0.010735416 -0.008265311 -407.94001 0 640200 -407.94001 -407.94001 -0.0007914057 -0.0019025941 -0.003489282 0.0030176589 -407.94001 0 640300 -407.94001 -407.94001 -0.00014719594 0.00031576262 2.9725676e-05 -0.00078707612 -407.94001 0 640400 -407.94001 -407.94001 1.5595781e-07 1.7388449e-07 2.891204e-07 4.8685618e-09 -407.94001 0 640500 -407.94001 -407.94001 -1.8954872e-08 -1.9617853e-08 -7.4966254e-09 -2.9750138e-08 -407.94001 0 640510 -407.94001 -407.94001 1.2613534e-08 2.3770073e-08 7.8439295e-09 6.2266004e-09 -407.94001 0 Loop time of 1.29083 on 1 procs for 895 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 = -407.938097109 -407.940014788 -407.940014788 Force two-norm initial, final = 0.597727 2.23713e-11 Force max component initial, final = 0.572341 2.03848e-11 Final line search alpha, max atom move = 1 2.03848e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 84.62 Neigh | 0.044883 | 0.044883 | 0.044883 | 0.0 | 3.48 Comm | 0.049367 | 0.049367 | 0.049367 | 0.0 | 3.82 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.08 Other | | 0.103 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 640510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640510 -407.99972 -407.99972 -255.81094 88.101808 -43.398967 -812.13565 -407.99972 0 640600 -408.00261 -408.00261 -16.843504 -23.646878 11.141001 -38.024636 -408.00261 0 640700 -408.00263 -408.00263 -1.9491139 1.1782829 -5.6816903 -1.3439343 -408.00263 0 640800 -408.00263 -408.00263 -0.54675161 1.3831539 -1.5226495 -1.5007593 -408.00263 0 640900 -408.00263 -408.00263 -0.081840982 -0.081440081 -0.15765474 -0.0064281216 -408.00263 0 641000 -408.00263 -408.00263 -0.0023674321 0.018831404 -0.025374435 -0.00055926594 -408.00263 0 641100 -408.00263 -408.00263 0.0005790617 0.00038594052 0.0007498693 0.00060137527 -408.00263 0 641200 -408.00263 -408.00263 -0.00031618079 -0.00044167602 -0.00045432418 -5.2542169e-05 -408.00263 0 641300 -408.00263 -408.00263 -5.4365517e-09 1.1202459e-10 -1.3755479e-08 -2.6662009e-09 -408.00263 0 641336 -408.00263 -408.00263 -1.5699107e-08 -4.5657258e-08 -1.8551325e-08 1.7111264e-08 -408.00263 0 Loop time of 2.02995 on 1 procs for 826 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 = -407.999715506 -408.00262696 -408.00262696 Force two-norm initial, final = 0.728321 4.66875e-11 Force max component initial, final = 0.69653 3.91425e-11 Final line search alpha, max atom move = 1 3.91425e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6456 | 1.6456 | 1.6456 | 0.0 | 81.07 Neigh | 0.076207 | 0.076207 | 0.076207 | 0.0 | 3.75 Comm | 0.072265 | 0.072265 | 0.072265 | 0.0 | 3.56 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.89 Other | | 0.2177 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641336 -408.07399 -408.07399 -302.44856 87.777214 -44.752126 -950.37076 -408.07399 0 641400 -408.07793 -408.07793 34.686989 -3.7281527 108.44114 -0.65201635 -408.07793 0 641500 -408.07804 -408.07804 -0.80834967 -3.4745964 -0.11067201 1.1602194 -408.07804 0 641600 -408.07804 -408.07804 0.59243772 1.057542 -0.0027785535 0.7225497 -408.07804 0 641700 -408.07804 -408.07804 0.035711013 -0.11124183 0.094257385 0.12411748 -408.07804 0 641800 -408.07804 -408.07804 0.025199764 0.01863436 0.033470813 0.02349412 -408.07804 0 641863 -408.07804 -408.07804 0.0018419902 0.0016750304 0.0012555938 0.0025953463 -408.07804 0 Loop time of 0.772877 on 1 procs for 527 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 = -408.073988875 -408.078044673 -408.078044673 Force two-norm initial, final = 0.851121 3.55611e-06 Force max component initial, final = 0.814858 2.22548e-06 Final line search alpha, max atom move = 1 2.22548e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6434 | 0.6434 | 0.6434 | 0.0 | 83.25 Neigh | 0.053445 | 0.053445 | 0.053445 | 0.0 | 6.92 Comm | 0.019859 | 0.019859 | 0.019859 | 0.0 | 2.57 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.07 Other | | 0.05547 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 641863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641863 -408.15939 -408.15939 -338.40584 92.80654 -40.346178 -1067.6779 -408.15939 0 641871 -408.1632 -408.1632 19.654818 -45.080347 75.950539 28.094263 -408.1632 0 Loop time of 0.0639191 on 1 procs for 8 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.159392629 -408.163202367 -408.163202367 Force two-norm initial, final = 0.955869 0.118019 Force max component initial, final = 0.915138 0.0650808 Final line search alpha, max atom move = 5.86148e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041506 | 0.041506 | 0.041506 | 0.0 | 64.94 Neigh | 0.019008 | 0.019008 | 0.019008 | 0.0 | 29.74 Comm | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002342 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 641871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641871 -408.24965 -408.24965 -337.31835 31.828476 45.826068 -1089.6096 -408.24965 0 641900 -408.25922 -408.25922 28.383321 80.445723 -23.67585 28.380091 -408.25922 0 642000 -408.26126 -408.26126 2.4678256 3.1255681 2.9427607 1.335148 -408.26126 0 642100 -408.26128 -408.26128 -0.29059763 -0.86864404 0.14786852 -0.15101736 -408.26128 0 642200 -408.26128 -408.26128 0.013517987 -0.0061194235 -0.0031843598 0.049857744 -408.26128 0 642300 -408.26128 -408.26128 0.011111223 0.0024484379 0.024059084 0.0068261461 -408.26128 0 642400 -408.26128 -408.26128 -1.8754431e-05 -2.0149518e-05 -1.745239e-05 -1.8661385e-05 -408.26128 0 642500 -408.26128 -408.26128 8.2327786e-08 -2.7907192e-07 -2.6535296e-07 7.9140824e-07 -408.26128 0 642600 -408.26128 -408.26128 -8.1770494e-09 -8.5443466e-09 -9.8194924e-09 -6.1673093e-09 -408.26128 0 642700 -408.26128 -408.26128 1.2463199e-08 1.3414851e-08 9.1426923e-09 1.4832055e-08 -408.26128 0 642752 -408.26128 -408.26128 4.9967133e-10 -1.9731125e-10 6.5433751e-10 1.0419877e-09 -408.26128 0 Loop time of 2.28271 on 1 procs for 881 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 = -408.249649686 -408.261278641 -408.261278641 Force two-norm initial, final = 0.984558 1.83851e-12 Force max component initial, final = 0.933622 8.92898e-13 Final line search alpha, max atom move = 1 8.92898e-13 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8939 | 1.8939 | 1.8939 | 0.0 | 82.97 Neigh | 0.11584 | 0.11584 | 0.11584 | 0.0 | 5.07 Comm | 0.031992 | 0.031992 | 0.031992 | 0.0 | 1.40 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.04 Other | | 0.2399 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 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 : 642752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642752 -408.35797 -408.35797 -387.51676 59.868295 -9.4061755 -1213.0124 -408.35797 0 642800 -408.3648 -408.3648 -43.277964 -72.543307 -33.291096 -23.999489 -408.3648 0 642900 -408.36515 -408.36515 5.4662086 -1.0071719 8.1646603 9.2411373 -408.36515 0 643000 -408.36515 -408.36515 -1.4605251 -0.2317212 -2.4764145 -1.6734396 -408.36515 0 643100 -408.36515 -408.36515 -0.48167125 -0.090588719 -0.59048189 -0.76394316 -408.36515 0 643200 -408.36515 -408.36515 -0.021542709 -0.064865488 0.02411243 -0.023875068 -408.36515 0 643300 -408.36515 -408.36515 -0.0071988776 0.0063246498 -0.00013694537 -0.027784337 -408.36515 0 643400 -408.36515 -408.36515 -0.00068764732 0.0012628273 -0.0036060745 0.00028030526 -408.36515 0 643500 -408.36515 -408.36515 -2.2443052e-07 -8.1264825e-06 4.3037083e-06 3.1494827e-06 -408.36515 0 643600 -408.36515 -408.36515 7.4426888e-08 1.1472558e-07 7.5237276e-08 3.3317804e-08 -408.36515 0 643700 -408.36515 -408.36515 8.0075703e-09 7.872835e-09 4.5484276e-09 1.1601448e-08 -408.36515 0 643720 -408.36515 -408.36515 -1.0373881e-09 8.9150517e-10 -2.2102116e-09 -1.7934578e-09 -408.36515 0 Loop time of 1.6191 on 1 procs for 968 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 = -408.357967459 -408.365153624 -408.365153624 Force two-norm initial, final = 1.08416 2.94761e-12 Force max component initial, final = 1.03894 1.89236e-12 Final line search alpha, max atom move = 1 1.89236e-12 Iterations, force evaluations = 968 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 83.15 Neigh | 0.06584 | 0.06584 | 0.06584 | 0.0 | 4.07 Comm | 0.035383 | 0.035383 | 0.035383 | 0.0 | 2.19 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.016309 | 0.016309 | 0.016309 | 0.0 | 1.01 Other | | 0.1551 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 643720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643720 -408.46478 -408.46478 -391.417 23.181078 21.387623 -1218.8197 -408.46478 0 643800 -408.47183 -408.47183 -5.3494772 24.605771 -27.586352 -13.067851 -408.47183 0 643900 -408.47197 -408.47197 2.2163496 0.3164182 5.7680463 0.56458435 -408.47197 0 644000 -408.47197 -408.47197 0.95704719 3.2033621 0.26711288 -0.59933345 -408.47197 0 644100 -408.47198 -408.47198 -0.032171085 -0.2375544 0.10090578 0.040135373 -408.47198 0 644200 -408.47198 -408.47198 0.0011318753 -0.0012117301 0.0043207631 0.00028659291 -408.47198 0 644300 -408.47198 -408.47198 -0.0022280694 -0.0024056882 -0.0022424166 -0.0020361034 -408.47198 0 644400 -408.47198 -408.47198 1.0094668e-07 8.9889936e-10 -1.9997689e-07 5.0191803e-07 -408.47198 0 644500 -408.47198 -408.47198 2.0081312e-08 3.7170067e-08 -5.4101896e-09 2.848406e-08 -408.47198 0 644570 -408.47198 -408.47198 -1.5628753e-08 -2.3917203e-08 -1.162795e-08 -1.1341107e-08 -408.47198 0 Loop time of 1.48968 on 1 procs for 850 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.464780144 -408.471975195 -408.471975195 Force two-norm initial, final = 1.08932 2.56307e-11 Force max component initial, final = 1.04351 2.04652e-11 Final line search alpha, max atom move = 1 2.04652e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 81.91 Neigh | 0.085532 | 0.085532 | 0.085532 | 0.0 | 5.74 Comm | 0.04621 | 0.04621 | 0.04621 | 0.0 | 3.10 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.06 Other | | 0.1367 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 138 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644570 -408.56964 -408.56964 -376.19923 -28.711515 64.854089 -1164.7403 -408.56964 0 644600 -408.57592 -408.57592 28.220513 31.153385 45.083703 8.4244503 -408.57592 0 644700 -408.57632 -408.57632 0.5855032 3.4468805 -7.0507437 5.3603728 -408.57632 0 644800 -408.57633 -408.57633 -3.120942 -2.6338186 -2.8140007 -3.9150066 -408.57633 0 644900 -408.57633 -408.57633 -1.1976821 -1.123354 -1.2930614 -1.1766309 -408.57633 0 645000 -408.57633 -408.57633 0.0012795081 0.036532135 -0.1495936 0.11689999 -408.57633 0 645100 -408.57633 -408.57633 -0.038817422 0.039644034 -0.087543504 -0.068552796 -408.57633 0 645200 -408.57633 -408.57633 0.020240833 0.030538995 0.016246673 0.013936831 -408.57633 0 645300 -408.57633 -408.57633 2.2914532e-05 0.00054062334 0.00074672542 -0.0012186052 -408.57633 0 645400 -408.57633 -408.57633 2.2229854e-08 -5.3576389e-08 6.7419252e-08 5.2846699e-08 -408.57633 0 645480 -408.57633 -408.57633 2.2422832e-08 4.3157873e-08 3.7636608e-09 2.0346963e-08 -408.57633 0 Loop time of 1.88088 on 1 procs for 910 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 = -408.569643375 -408.576330496 -408.576330496 Force two-norm initial, final = 1.04335 4.11447e-11 Force max component initial, final = 0.996844 3.69174e-11 Final line search alpha, max atom move = 1 3.69174e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6153 | 1.6153 | 1.6153 | 0.0 | 85.88 Neigh | 0.077116 | 0.077116 | 0.077116 | 0.0 | 4.10 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 1.95 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.06 Other | | 0.1503 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 645480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645480 -408.66599 -408.66599 -339.02004 -94.73862 120.66254 -1042.984 -408.66599 0 645500 -408.67068 -408.67068 -28.085922 -75.818071 -5.7628832 -2.6768109 -408.67068 0 645600 -408.67141 -408.67141 -4.7506693 1.6348076 10.352721 -26.239537 -408.67141 0 645700 -408.67144 -408.67144 -0.32662057 -2.344071 -2.2000518 3.5642611 -408.67144 0 645800 -408.67144 -408.67144 -0.69172804 -1.235946 -1.0356189 0.19638072 -408.67144 0 645900 -408.67144 -408.67144 -0.21906691 -0.33589601 -0.88157897 0.56027426 -408.67144 0 646000 -408.67144 -408.67144 -0.068948923 -0.14921945 -0.093463205 0.035835886 -408.67144 0 646100 -408.67144 -408.67144 -0.039272028 -0.048528388 -0.0011254199 -0.068162277 -408.67144 0 646200 -408.67144 -408.67144 0.00032110727 0.00028521857 0.00022744538 0.00045065785 -408.67144 0 646216 -408.67144 -408.67144 0.0026884234 0.0025922249 0.0028030317 0.0026700137 -408.67144 0 Loop time of 1.93353 on 1 procs for 736 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 = -408.665994455 -408.671437221 -408.671437221 Force two-norm initial, final = 0.942743 4.06632e-06 Force max component initial, final = 0.892337 2.39718e-06 Final line search alpha, max atom move = 1 2.39718e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 85.57 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 6.05 Comm | 0.044219 | 0.044219 | 0.044219 | 0.0 | 2.29 Output | 0.016314 | 0.016314 | 0.016314 | 0.0 | 0.84 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.04 Other | | 0.1008 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646216 -408.74654 -408.74654 -279.4193 -170.37465 186.02744 -853.91069 -408.74654 0 646300 -408.7502 -408.7502 -42.24361 -69.13601 -47.344337 -10.250484 -408.7502 0 646400 -408.75024 -408.75024 -0.55371578 -0.087345977 -0.12778918 -1.4460122 -408.75024 0 646500 -408.75024 -408.75024 -1.0028877 -2.2654248 -1.5145853 0.77134706 -408.75024 0 646600 -408.75024 -408.75024 0.42057579 0.43404768 0.29640789 0.53127182 -408.75024 0 646700 -408.75024 -408.75024 0.044903209 -0.11051149 0.099221698 0.14599942 -408.75024 0 646800 -408.75024 -408.75024 0.0082805101 -0.0030395194 0.0061665572 0.021714493 -408.75024 0 646900 -408.75024 -408.75024 0.0019297316 0.0055645571 -0.0059566843 0.0061813219 -408.75024 0 647000 -408.75024 -408.75024 1.3189904e-05 1.3213147e-05 1.2893312e-05 1.3463254e-05 -408.75024 0 647071 -408.75024 -408.75024 -1.7767418e-08 -1.82307e-08 -4.1668368e-09 -3.0904718e-08 -408.75024 0 Loop time of 1.31805 on 1 procs for 855 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.74654101 -408.750236156 -408.750236156 Force two-norm initial, final = 0.794851 3.21951e-11 Force max component initial, final = 0.730363 2.6439e-11 Final line search alpha, max atom move = 1 2.6439e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 83.17 Neigh | 0.084617 | 0.084617 | 0.084617 | 0.0 | 6.42 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 2.52 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.08 Other | | 0.1028 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 647071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647071 -408.80498 -408.80498 -201.12381 -247.33828 254.63196 -610.66512 -408.80498 0 647100 -408.80674 -408.80674 8.6973522 5.8901556 0.94725121 19.25465 -408.80674 0 647200 -408.80691 -408.80691 -6.0698833 4.2254812 -5.9075671 -16.527564 -408.80691 0 647300 -408.80691 -408.80691 0.056317401 0.14121485 0.26173732 -0.23399996 -408.80691 0 647400 -408.80691 -408.80691 0.022368562 -0.034990494 -0.0024424919 0.10453867 -408.80691 0 647500 -408.80691 -408.80691 -5.2497945e-05 -0.00011444233 -0.00010716523 6.4113727e-05 -408.80691 0 647600 -408.80691 -408.80691 3.0131948e-08 -2.6589321e-07 3.8637019e-07 -3.008113e-08 -408.80691 0 647700 -408.80691 -408.80691 1.1496589e-09 2.7698724e-09 1.0253783e-09 -3.4627381e-10 -408.80691 0 647711 -408.80691 -408.80691 -1.4654585e-09 -1.1186995e-09 -3.2888371e-09 1.1161156e-11 -408.80691 0 Loop time of 1.02437 on 1 procs for 640 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 = -408.804981978 -408.806908757 -408.806908757 Force two-norm initial, final = 0.626037 3.54341e-12 Force max component initial, final = 0.522194 2.81119e-12 Final line search alpha, max atom move = 1 2.81119e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88304 | 0.88304 | 0.88304 | 0.0 | 86.20 Neigh | 0.033701 | 0.033701 | 0.033701 | 0.0 | 3.29 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.07 Other | | 0.08339 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 647711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647711 -408.83693 -408.83693 -106.99282 -304.5918 318.1534 -334.54005 -408.83693 0 647800 -408.83757 -408.83757 -23.97512 -32.091168 -16.77706 -23.057133 -408.83757 0 647900 -408.83758 -408.83758 -0.35435636 -0.40802673 -0.44626819 -0.20877416 -408.83758 0 648000 -408.83758 -408.83758 0.003504058 -0.042566804 -0.0037393173 0.056818295 -408.83758 0 648100 -408.83758 -408.83758 -0.033343682 -0.19124552 0.20932085 -0.11810638 -408.83758 0 648200 -408.83758 -408.83758 -0.00024004433 -0.00031040032 -0.0019387711 0.0015290385 -408.83758 0 648300 -408.83758 -408.83758 5.0647719e-06 8.4758897e-06 1.5345077e-05 -8.6266513e-06 -408.83758 0 648312 -408.83758 -408.83758 6.6841918e-05 8.1896498e-05 4.0343757e-05 7.8285498e-05 -408.83758 0 Loop time of 0.908856 on 1 procs for 601 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 = -408.836933101 -408.837576203 -408.837576203 Force two-norm initial, final = 0.481754 1.03124e-07 Force max component initial, final = 0.286029 7.00302e-08 Final line search alpha, max atom move = 1 7.00302e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78453 | 0.78453 | 0.78453 | 0.0 | 86.32 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 3.77 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 2.47 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.07 Other | | 0.06683 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 648312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648312 -408.84463 -408.84463 -25.311155 -361.56768 363.88276 -78.248547 -408.84463 0 648400 -408.84476 -408.84476 1.799437 1.3689216 2.3988973 1.6304919 -408.84476 0 648500 -408.84476 -408.84476 0.044753393 0.31608709 -0.00060936323 -0.18121755 -408.84476 0 648600 -408.84476 -408.84476 0.018107975 0.015820134 0.054115105 -0.015611313 -408.84476 0 648700 -408.84476 -408.84476 1.7461893e-05 0.00077706273 -0.00089195103 0.00016727398 -408.84476 0 648800 -408.84476 -408.84476 -1.542938e-07 -6.8037892e-07 -5.6585201e-07 7.8334953e-07 -408.84476 0 648900 -408.84476 -408.84476 7.8908028e-09 5.2918775e-09 1.0611275e-08 7.7692561e-09 -408.84476 0 648946 -408.84476 -408.84476 -6.6751069e-10 -3.9766827e-10 2.8257501e-10 -1.8874388e-09 -408.84476 0 Loop time of 0.815154 on 1 procs for 634 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 = -408.844630576 -408.844759872 -408.844759872 Force two-norm initial, final = 0.444138 3.24041e-12 Force max component initial, final = 0.311092 1.61365e-12 Final line search alpha, max atom move = 1 1.61365e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71237 | 0.71237 | 0.71237 | 0.0 | 87.39 Neigh | 0.0098145 | 0.0098145 | 0.0098145 | 0.0 | 1.20 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.63 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.09 Other | | 0.07067 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648946 -408.83246 -408.83246 42.714736 -390.45684 379.86015 138.74089 -408.83246 0 648955 -408.83263 -408.83263 -16.381439 -39.084436 18.045958 -28.10584 -408.83263 0 Loop time of 0.0308239 on 1 procs for 9 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.832455056 -408.832631955 -408.832631955 Force two-norm initial, final = 0.482109 0.0454558 Force max component initial, final = 0.333805 0.0334261 Final line search alpha, max atom move = 4.52381e-06 1.51213e-07 Iterations, force evaluations = 9 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026724 | 0.026724 | 0.026724 | 0.0 | 86.70 Neigh | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 2.98 Comm | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.09 Other | | 0.00233 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 648955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648955 -408.80556 -408.80556 81.084118 -424.53857 398.41378 269.37714 -408.80556 0 649000 -408.80625 -408.80625 14.185484 0.12119305 33.689822 8.7454377 -408.80625 0 649100 -408.80628 -408.80628 0.38319223 1.5091762 -0.96917574 0.60957627 -408.80628 0 649200 -408.80628 -408.80628 0.94846414 1.7286664 0.44204415 0.67468191 -408.80628 0 649300 -408.80628 -408.80628 0.54998812 1.2691316 0.064994941 0.31583787 -408.80628 0 649400 -408.80628 -408.80628 -0.017940469 -0.10256198 0.041176984 0.0075635867 -408.80628 0 649500 -408.80628 -408.80628 -0.00063775584 -0.0034224294 0.00082756698 0.00068159489 -408.80628 0 649586 -408.80628 -408.80628 -0.00014973555 -0.00035129097 -5.0865773e-05 -4.7049907e-05 -408.80628 0 Loop time of 0.947991 on 1 procs for 631 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 = -408.80556136 -408.806277861 -408.806277861 Force two-norm initial, final = 0.555285 5.58835e-07 Force max component initial, final = 0.362957 3.00465e-07 Final line search alpha, max atom move = 1 3.00465e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82316 | 0.82316 | 0.82316 | 0.0 | 86.83 Neigh | 0.026383 | 0.026383 | 0.026383 | 0.0 | 2.78 Comm | 0.027016 | 0.027016 | 0.027016 | 0.0 | 2.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.07058 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 43 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 : 649586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649586 -408.77202 -408.77202 124.0111 -355.04095 354.53627 372.53798 -408.77202 0 649600 -408.77268 -408.77268 106.70174 75.151575 153.74894 91.204711 -408.77268 0 649700 -408.77279 -408.77279 1.569045 3.0237055 2.0796182 -0.39618876 -408.77279 0 649724 -408.77279 -408.77279 -10.624176 -14.67667 -11.074879 -6.120979 -408.77279 0 Loop time of 0.218011 on 1 procs for 138 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.772022009 -408.772789361 -408.772789361 Force two-norm initial, final = 0.544337 0.0166088 Force max component initial, final = 0.318518 0.0125536 Final line search alpha, max atom move = 3.05176e-05 3.83107e-07 Iterations, force evaluations = 138 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17304 | 0.17304 | 0.17304 | 0.0 | 79.37 Neigh | 0.021109 | 0.021109 | 0.021109 | 0.0 | 9.68 Comm | 0.0065932 | 0.0065932 | 0.0065932 | 0.0 | 3.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.08 Other | | 0.01706 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 649724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649724 -408.73603 -408.73603 126.40708 -320.11996 301.38863 397.95257 -408.73603 0 649800 -408.73686 -408.73686 -10.271067 -17.279283 10.216882 -23.7508 -408.73686 0 649900 -408.73687 -408.73687 2.9999228 4.30336 0.34206213 4.3543463 -408.73687 0 650000 -408.73687 -408.73687 -1.2017048 -1.5697764 -1.6229231 -0.41241502 -408.73687 0 650100 -408.73687 -408.73687 0.018349553 0.0098585576 0.029396441 0.015793661 -408.73687 0 650200 -408.73687 -408.73687 0.00048200235 0.00054417737 0.00036920029 0.00053262939 -408.73687 0 650300 -408.73687 -408.73687 8.7083248e-07 8.9410883e-07 7.7273405e-07 9.4565455e-07 -408.73687 0 650400 -408.73687 -408.73687 -2.485613e-09 -1.3613883e-09 -3.8743584e-09 -2.2210922e-09 -408.73687 0 650412 -408.73687 -408.73687 -9.6763467e-10 -4.3526517e-09 1.1084996e-09 3.4124803e-10 -408.73687 0 Loop time of 0.985496 on 1 procs for 688 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 = -408.73602864 -408.736871716 -408.736871716 Force two-norm initial, final = 0.518687 5.26049e-12 Force max component initial, final = 0.34028 3.72322e-12 Final line search alpha, max atom move = 1 3.72322e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84135 | 0.84135 | 0.84135 | 0.0 | 85.37 Neigh | 0.027807 | 0.027807 | 0.027807 | 0.0 | 2.82 Comm | 0.025272 | 0.025272 | 0.025272 | 0.0 | 2.56 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.07 Other | | 0.09018 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 45 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 : 650412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650412 -408.70398 -408.70398 122.94093 -243.69646 253.60074 358.91851 -408.70398 0 650500 -408.70463 -408.70463 8.8864055 -5.6238339 11.35575 20.9273 -408.70463 0 650600 -408.70464 -408.70464 -0.18325993 -0.97785271 -0.14204962 0.57012253 -408.70464 0 650700 -408.70464 -408.70464 -0.03485849 -0.0040179009 -0.078846236 -0.021711334 -408.70464 0 650800 -408.70464 -408.70464 0.0018476297 0.03522089 -0.03534952 0.0056715192 -408.70464 0 650900 -408.70464 -408.70464 -2.2391288e-05 -2.666957e-05 -1.8521477e-05 -2.1982819e-05 -408.70464 0 651000 -408.70464 -408.70464 4.0652411e-09 -1.4084934e-07 -1.0042506e-07 2.5347012e-07 -408.70464 0 651040 -408.70464 -408.70464 -6.7294692e-09 -7.8573669e-09 -8.8237441e-09 -3.5072965e-09 -408.70464 0 Loop time of 0.8314 on 1 procs for 628 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 = -408.70397749 -408.704636824 -408.704636824 Force two-norm initial, final = 0.440986 1.2491e-11 Force max component initial, final = 0.306931 7.54541e-12 Final line search alpha, max atom move = 1 7.54541e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7137 | 0.7137 | 0.7137 | 0.0 | 85.84 Neigh | 0.022671 | 0.022671 | 0.022671 | 0.0 | 2.73 Comm | 0.023126 | 0.023126 | 0.023126 | 0.0 | 2.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.07105 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 651040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651040 -408.67846 -408.67846 99.542968 -180.24053 187.38438 291.48505 -408.67846 0 651100 -408.67886 -408.67886 -2.3041192 -7.6027529 2.4642327 -1.7738374 -408.67886 0 651200 -408.67887 -408.67887 -0.016778669 0.13413926 -0.14146743 -0.043007842 -408.67887 0 651300 -408.67887 -408.67887 -0.084866146 -0.094705993 -0.10029292 -0.059599523 -408.67887 0 651400 -408.67887 -408.67887 -0.00066399155 -0.00094077766 -0.00027058293 -0.00078061407 -408.67887 0 651500 -408.67887 -408.67887 2.9425267e-05 2.9310093e-05 2.9031698e-05 2.9934011e-05 -408.67887 0 651600 -408.67887 -408.67887 -2.3172802e-09 7.5391557e-09 -9.7301574e-09 -4.760839e-09 -408.67887 0 651630 -408.67887 -408.67887 -1.7579526e-08 -2.0103118e-08 -9.4308161e-09 -2.3204642e-08 -408.67887 0 Loop time of 0.862613 on 1 procs for 590 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.67845552 -408.678871219 -408.678871219 Force two-norm initial, final = 0.343108 2.95207e-11 Force max component initial, final = 0.249288 1.98442e-11 Final line search alpha, max atom move = 1 1.98442e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75231 | 0.75231 | 0.75231 | 0.0 | 87.21 Neigh | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.51 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 2.43 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.07 Other | | 0.06688 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 651630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651630 -408.66207 -408.66207 64.571214 -110.12944 116.04926 187.79382 -408.66207 0 651700 -408.66224 -408.66224 0.19740331 0.40201744 0.72418202 -0.53398954 -408.66224 0 651800 -408.66224 -408.66224 0.15591261 0.028817449 -0.21129197 0.65021234 -408.66224 0 651900 -408.66224 -408.66224 0.048079239 0.2182942 -0.47809206 0.40403558 -408.66224 0 652000 -408.66224 -408.66224 -0.3732981 -0.6141095 -0.074597864 -0.43118694 -408.66224 0 652100 -408.66224 -408.66224 -0.0030424285 -0.0077582967 -0.0031257807 0.0017567919 -408.66224 0 652200 -408.66224 -408.66224 3.066398e-06 5.2405017e-06 -1.1826392e-05 1.5785085e-05 -408.66224 0 652300 -408.66224 -408.66224 3.1987327e-07 5.0989758e-07 -1.0215542e-08 4.5993777e-07 -408.66224 0 652400 -408.66224 -408.66224 -8.45402e-08 -7.1639599e-08 -1.0774655e-07 -7.4234455e-08 -408.66224 0 652421 -408.66224 -408.66224 4.4269593e-10 1.0131076e-09 -1.9547078e-09 2.2696879e-09 -408.66224 0 Loop time of 1.8208 on 1 procs for 791 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 = -408.662070853 -408.662243146 -408.662243146 Force two-norm initial, final = 0.216941 4.01726e-12 Force max component initial, final = 0.16062 1.94119e-12 Final line search alpha, max atom move = 1 1.94119e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6044 | 1.6044 | 1.6044 | 0.0 | 88.12 Neigh | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.92 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 1.45 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1722 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 652421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652421 -408.65645 -408.65645 21.870542 -43.242286 42.81729 66.036622 -408.65645 0 652500 -408.65648 -408.65648 -1.8434636 -3.0270308 0.54062779 -3.0439879 -408.65648 0 652600 -408.65648 -408.65648 -0.27833053 -0.29486351 -0.32033619 -0.21979188 -408.65648 0 652700 -408.65648 -408.65648 -0.16693914 0.023227199 -0.3448173 -0.17922732 -408.65648 0 652800 -408.65648 -408.65648 0.12444435 -0.011719241 0.12319841 0.26185387 -408.65648 0 652900 -408.65648 -408.65648 5.5224492e-05 0.00039629604 -5.2590172e-05 -0.00017803239 -408.65648 0 653000 -408.65648 -408.65648 4.8333317e-06 -4.4896056e-05 -6.6528513e-05 0.00012592456 -408.65648 0 653100 -408.65648 -408.65648 1.478519e-08 -6.7750115e-09 8.3928763e-08 -3.279818e-08 -408.65648 0 653200 -408.65648 -408.65648 -2.0773286e-09 -8.9458956e-09 -7.9726527e-09 1.0686562e-08 -408.65648 0 653247 -408.65648 -408.65648 4.9978223e-09 2.1539099e-09 3.0704967e-09 9.7690604e-09 -408.65648 0 Loop time of 1.20994 on 1 procs for 826 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 = -408.656453827 -408.656476594 -408.656476594 Force two-norm initial, final = 0.079 1.11388e-11 Force max component initial, final = 0.056484 8.35578e-12 Final line search alpha, max atom move = 1 8.35578e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 88.25 Neigh | 0.0088775 | 0.0088775 | 0.0088775 | 0.0 | 0.73 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 2.33 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1041 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 653247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653247 -408.66131 -408.66131 -17.876559 31.497977 -30.414856 -54.712799 -408.66131 0 653300 -408.66132 -408.66132 -0.26199892 -0.32927188 0.076956084 -0.53368095 -408.66132 0 653400 -408.66132 -408.66132 -0.09469938 -0.067952708 -0.43545611 0.21931068 -408.66132 0 653500 -408.66132 -408.66132 -0.2832858 -0.24597186 -0.50792116 -0.095964377 -408.66132 0 653600 -408.66132 -408.66132 -0.010063996 -1.2736653 0.012592217 1.2308811 -408.66132 0 653700 -408.66132 -408.66132 0.0023440484 0.0014010829 0.0036752369 0.0019558252 -408.66132 0 653719 -408.66132 -408.66132 -0.004228529 -0.0032542463 -0.0060204157 -0.003410925 -408.66132 0 Loop time of 0.906844 on 1 procs for 472 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 = -408.661307643 -408.661321676 -408.661321676 Force two-norm initial, final = 0.0615775 6.80351e-06 Force max component initial, final = 0.046799 5.1496e-06 Final line search alpha, max atom move = 1 5.1496e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80183 | 0.80183 | 0.80183 | 0.0 | 88.42 Neigh | 0.0055847 | 0.0055847 | 0.0055847 | 0.0 | 0.62 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 1.73 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.08319 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 653719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653719 -408.67662 -408.67662 -57.839299 100.98181 -102.11631 -172.3834 -408.67662 0 653800 -408.67676 -408.67676 -4.1560224 -3.7681017 -2.0420299 -6.6579356 -408.67676 0 653900 -408.67676 -408.67676 0.02238433 -0.11159569 -0.23996799 0.41871667 -408.67676 0 654000 -408.67676 -408.67676 -0.037734976 0.12286774 0.092476549 -0.32854922 -408.67676 0 654100 -408.67676 -408.67676 -0.064200228 -0.063932352 -0.059785147 -0.068883185 -408.67676 0 654200 -408.67676 -408.67676 -0.0006809415 0.0018000773 -0.0018758235 -0.0019670783 -408.67676 0 654300 -408.67676 -408.67676 -1.1522879e-05 4.7911217e-05 -5.2912013e-05 -2.9567841e-05 -408.67676 0 654400 -408.67676 -408.67676 -3.4184201e-06 -9.8166433e-07 -5.2721942e-06 -4.0014018e-06 -408.67676 0 654500 -408.67676 -408.67676 -2.7461987e-07 -3.6590783e-07 -8.1667674e-08 -3.7628412e-07 -408.67676 0 654565 -408.67676 -408.67676 1.3367287e-08 -4.6881975e-08 4.0226021e-08 4.6757815e-08 -408.67676 0 Loop time of 1.3126 on 1 procs for 846 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 = -408.676617455 -408.676762271 -408.676762271 Force two-norm initial, final = 0.197211 6.70091e-11 Force max component initial, final = 0.147447 4.00952e-11 Final line search alpha, max atom move = 1 4.00952e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 88.38 Neigh | 0.021289 | 0.021289 | 0.021289 | 0.0 | 1.62 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 2.29 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.1001 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654565 -408.70122 -408.70122 -92.479242 167.96477 -170.7752 -274.6273 -408.70122 0 654600 -408.70156 -408.70156 27.878934 57.873914 10.492453 15.270437 -408.70156 0 654700 -408.70159 -408.70159 -0.053143065 -0.046223401 0.48470306 -0.59790885 -408.70159 0 654800 -408.70159 -408.70159 0.33773165 0.6831572 -0.61646192 0.94649966 -408.70159 0 654900 -408.70159 -408.70159 0.021367359 0.031392668 0.030844557 0.0018648518 -408.70159 0 655000 -408.70159 -408.70159 -0.0045259357 0.057121558 -0.043590834 -0.027108531 -408.70159 0 655083 -408.70159 -408.70159 5.7893857e-05 0.00020616475 0.00079073022 -0.00082321341 -408.70159 0 Loop time of 1.03769 on 1 procs for 518 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 = -408.701219033 -408.70159421 -408.70159421 Force two-norm initial, final = 0.320068 1.04004e-06 Force max component initial, final = 0.234891 7.04144e-07 Final line search alpha, max atom move = 1 7.04144e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9201 | 0.9201 | 0.9201 | 0.0 | 88.67 Neigh | 0.024949 | 0.024949 | 0.024949 | 0.0 | 2.40 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 1.63 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.05 Other | | 0.07509 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655083 -408.73322 -408.73322 -119.54357 227.30439 -234.56714 -351.36795 -408.73322 0 655100 -408.73374 -408.73374 17.034006 -17.691567 60.151252 8.642333 -408.73374 0 655200 -408.73384 -408.73384 -0.46372729 -0.53885381 0.1546492 -1.0069772 -408.73384 0 655300 -408.73385 -408.73385 0.19009395 0.20858752 0.15167792 0.21001642 -408.73385 0 655400 -408.73385 -408.73385 -0.050186994 -0.076178931 -0.053330226 -0.021051825 -408.73385 0 655500 -408.73385 -408.73385 -0.0006928016 0.00080515218 0.00024095406 -0.003124511 -408.73385 0 655600 -408.73385 -408.73385 -1.1068611e-06 3.3804496e-05 4.8240186e-05 -8.5365265e-05 -408.73385 0 655700 -408.73385 -408.73385 1.2427051e-07 5.0103429e-07 4.1846562e-07 -5.4668836e-07 -408.73385 0 655708 -408.73385 -408.73385 7.9385028e-08 -4.9561841e-07 -3.6027809e-08 7.698013e-07 -408.73385 0 Loop time of 1.06697 on 1 procs for 625 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 = -408.733220824 -408.73384843 -408.73384843 Force two-norm initial, final = 0.420834 1.39308e-09 Force max component initial, final = 0.300506 6.58422e-10 Final line search alpha, max atom move = 1 6.58422e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91873 | 0.91873 | 0.91873 | 0.0 | 86.11 Neigh | 0.024583 | 0.024583 | 0.024583 | 0.0 | 2.30 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.08706 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 655708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655708 -408.76899 -408.76899 -131.2926 287.03421 -291.02227 -389.88973 -408.76899 0 655800 -408.76978 -408.76978 -20.280148 -13.482568 -17.404886 -29.952989 -408.76978 0 655900 -408.76978 -408.76978 -2.3553221 -0.64759247 -1.2169714 -5.2014024 -408.76978 0 656000 -408.76978 -408.76978 -1.1309763 -0.18063626 -2.7341365 -0.47815608 -408.76978 0 656100 -408.76978 -408.76978 0.023006381 0.020742413 0.099512699 -0.05123597 -408.76978 0 656200 -408.76978 -408.76978 0.10876086 0.24062264 0.013561575 0.072098364 -408.76978 0 656300 -408.76978 -408.76978 0.0032981456 -0.0077775553 0.012074313 0.0055976796 -408.76978 0 656347 -408.76978 -408.76978 -0.0029736305 0.0025481125 -0.010296683 -0.0011723214 -408.76978 0 Loop time of 1.01051 on 1 procs for 639 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 = -408.768988375 -408.769784759 -408.769784759 Force two-norm initial, final = 0.494229 1.08291e-05 Force max component initial, final = 0.33342 8.80595e-06 Final line search alpha, max atom move = 1 8.80595e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88782 | 0.88782 | 0.88782 | 0.0 | 87.86 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 2.49 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 2.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.07541 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 656347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656347 -408.80434 -408.80434 -128.35744 334.22968 -337.91674 -381.38524 -408.80434 0 656400 -408.8053 -408.8053 0.70427649 -0.23811852 -0.52123785 2.8721858 -408.8053 0 656500 -408.80533 -408.80533 0.5253141 -0.090778881 1.565063 0.10165812 -408.80533 0 656600 -408.80533 -408.80533 0.40943427 -0.12205032 0.44298577 0.90736737 -408.80533 0 656700 -408.80533 -408.80533 0.082542093 0.43138286 -1.2213289 1.0375723 -408.80533 0 656800 -408.80533 -408.80533 -0.0060347046 -0.035202205 -0.0066809751 0.023779066 -408.80533 0 656900 -408.80533 -408.80533 -0.0023817002 -0.0017377591 -0.0073066351 0.0018992937 -408.80533 0 657000 -408.80533 -408.80533 -1.7993808e-05 -8.1054799e-05 2.6457902e-05 6.154751e-07 -408.80533 0 657006 -408.80533 -408.80533 -1.1054551e-05 -0.00012723376 9.9156445e-05 -5.0863352e-06 -408.80533 0 Loop time of 1.09473 on 1 procs for 659 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 = -408.804343219 -408.805328277 -408.805328277 Force two-norm initial, final = 0.531 1.41761e-07 Force max component initial, final = 0.326115 1.0875e-07 Final line search alpha, max atom move = 1 1.0875e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98578 | 0.98578 | 0.98578 | 0.0 | 90.05 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.11 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 1.97 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.06 Other | | 0.06342 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657006 -408.83331 -408.83331 -102.48295 365.78576 -364.49772 -308.73687 -408.83331 0 657023 -408.834 -408.834 41.477135 43.412585 38.655807 42.363012 -408.834 0 Loop time of 0.083858 on 1 procs for 17 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.83331261 -408.833999274 -408.833999274 Force two-norm initial, final = 0.52107 0.063274 Force max component initial, final = 0.312745 0.037101 Final line search alpha, max atom move = 2.05639e-06 7.62939e-08 Iterations, force evaluations = 17 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074149 | 0.074149 | 0.074149 | 0.0 | 88.42 Neigh | 0.0051451 | 0.0051451 | 0.0051451 | 0.0 | 6.14 Comm | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.003143 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 657023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657023 -408.84902 -408.84902 -13.017074 420.47947 -335.71982 -123.81087 -408.84902 0 657100 -408.84942 -408.84942 -25.039826 -29.796075 -42.320275 -3.0031269 -408.84942 0 657200 -408.84943 -408.84943 -0.45546376 -0.89427747 0.099921925 -0.57203574 -408.84943 0 657300 -408.84943 -408.84943 -0.44881412 0.013232842 -0.87197525 -0.48769995 -408.84943 0 657400 -408.84943 -408.84943 0.14874604 0.10086 0.28113915 0.064238983 -408.84943 0 657485 -408.84943 -408.84943 0.076995812 0.065130398 0.084010983 0.081846056 -408.84943 0 Loop time of 0.909559 on 1 procs for 462 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 = -408.849016221 -408.849432777 -408.849432777 Force two-norm initial, final = 0.474786 0.000118278 Force max component initial, final = 0.35947 7.18421e-05 Final line search alpha, max atom move = 1 7.18421e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76622 | 0.76622 | 0.76622 | 0.0 | 84.24 Neigh | 0.048491 | 0.048491 | 0.048491 | 0.0 | 5.33 Comm | 0.015886 | 0.015886 | 0.015886 | 0.0 | 1.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.05 Other | | 0.07836 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657485 -408.84533 -408.84533 14.683101 367.84678 -369.88127 46.083791 -408.84533 0 657500 -408.84544 -408.84544 -7.342953 -6.1403701 -6.1023613 -9.7861277 -408.84544 0 657600 -408.84545 -408.84545 -1.0544707 -1.6170279 -0.10893237 -1.4374518 -408.84545 0 657700 -408.84545 -408.84545 -0.012463613 0.092032209 -0.21768848 0.088265427 -408.84545 0 657800 -408.84545 -408.84545 0.1454601 0.0458723 0.38133852 0.0091694806 -408.84545 0 657900 -408.84545 -408.84545 0.00021303519 -6.6872196e-05 0.0020789391 -0.0013729613 -408.84545 0 658000 -408.84545 -408.84545 0.00039591515 0.00047728642 0.00022099651 0.00048946253 -408.84545 0 658100 -408.84545 -408.84545 7.2442386e-07 -1.8169825e-06 2.0249105e-06 1.9653436e-06 -408.84545 0 658200 -408.84545 -408.84545 1.9472941e-08 9.6302549e-09 -1.1158173e-08 5.9946742e-08 -408.84545 0 658300 -408.84545 -408.84545 1.3042687e-08 1.4434468e-08 1.4013886e-08 1.0679708e-08 -408.84545 0 658304 -408.84545 -408.84545 5.6667187e-10 3.8612527e-09 3.9010578e-09 -6.0622949e-09 -408.84545 0 Loop time of 0.956984 on 1 procs for 819 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 = -408.845333599 -408.845445414 -408.845445414 Force two-norm initial, final = 0.447872 1.36632e-11 Force max component initial, final = 0.31621 5.18257e-12 Final line search alpha, max atom move = 1 5.18257e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84184 | 0.84184 | 0.84184 | 0.0 | 87.97 Neigh | 0.003413 | 0.003413 | 0.003413 | 0.0 | 0.36 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 3.39 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.07826 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 658304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658304 -408.81654 -408.81654 104.88055 334.20243 -335.18376 315.62297 -408.81654 0 658308 -408.81667 -408.81667 23.567692 -75.910826 -24.225278 170.83918 -408.81667 0 Loop time of 0.0766182 on 1 procs for 4 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.81654127 -408.816671993 -408.816671993 Force two-norm initial, final = 0.493818 0.179715 Force max component initial, final = 0.28655 0.146051 Final line search alpha, max atom move = 2.9344e-07 4.28573e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057091 | 0.057091 | 0.057091 | 0.0 | 74.51 Neigh | 0.01581 | 0.01581 | 0.01581 | 0.0 | 20.64 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Other | | 0.002582 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 658308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658308 -408.75935 -408.75935 230.17706 208.7757 -314.98205 796.73752 -408.75935 0 658400 -408.76332 -408.76332 -48.665457 -65.492008 -45.219403 -35.284961 -408.76332 0 658500 -408.76333 -408.76333 0.14953997 1.7605048 -0.88993644 -0.42194849 -408.76333 0 658600 -408.76333 -408.76333 0.015723707 0.053874543 0.031148073 -0.037851495 -408.76333 0 658700 -408.76333 -408.76333 0.0018532059 0.005386535 -0.0057600088 0.0059330915 -408.76333 0 658800 -408.76333 -408.76333 3.9774001e-05 4.7538847e-05 2.4947897e-05 4.683526e-05 -408.76333 0 658877 -408.76333 -408.76333 -4.8463844e-05 -8.8485923e-05 -1.1493836e-05 -4.5411773e-05 -408.76333 0 Loop time of 0.919141 on 1 procs for 569 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 = -408.759347968 -408.763325913 -408.763325913 Force two-norm initial, final = 0.7942 8.69339e-08 Force max component initial, final = 0.681174 7.5661e-08 Final line search alpha, max atom move = 1 7.5661e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7428 | 0.7428 | 0.7428 | 0.0 | 80.81 Neigh | 0.086931 | 0.086931 | 0.086931 | 0.0 | 9.46 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 2.12 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.06921 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 658877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658877 -408.68345 -408.68345 290.19561 196.08629 -216.69034 891.19088 -408.68345 0 658900 -408.68637 -408.68637 110.75359 242.50463 46.976312 42.779828 -408.68637 0 659000 -408.68673 -408.68673 18.816749 26.803503 -11.44759 41.094333 -408.68673 0 659100 -408.68673 -408.68673 -0.68401598 -1.574819 -0.46533714 -0.0118918 -408.68673 0 659200 -408.68673 -408.68673 -0.45932822 -0.25292671 -0.22878795 -0.89626998 -408.68673 0 659300 -408.68673 -408.68673 -0.28650169 -0.40746316 -0.23985051 -0.21219139 -408.68673 0 659400 -408.68673 -408.68673 -0.033632125 -0.039330088 -0.024529362 -0.037036925 -408.68673 0 659500 -408.68673 -408.68673 0.00050095828 0.00026940869 0.00078740808 0.00044605809 -408.68673 0 659600 -408.68673 -408.68673 -1.095096e-06 -1.09714e-06 -1.0706076e-06 -1.1175402e-06 -408.68673 0 659700 -408.68673 -408.68673 -2.7751369e-08 -3.0049838e-08 -3.51313e-08 -1.807297e-08 -408.68673 0 659717 -408.68673 -408.68673 -4.3976726e-09 -9.9260697e-09 5.7824873e-09 -9.0494352e-09 -408.68673 0 Loop time of 1.32187 on 1 procs for 840 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 = -408.68345046 -408.686733563 -408.686733563 Force two-norm initial, final = 0.837243 1.31743e-11 Force max component initial, final = 0.762051 8.48962e-12 Final line search alpha, max atom move = 1 8.48962e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 87.50 Neigh | 0.053818 | 0.053818 | 0.053818 | 0.0 | 4.07 Comm | 0.029272 | 0.029272 | 0.029272 | 0.0 | 2.21 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.08119 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 659717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659717 -408.58762 -408.58762 364.09911 113.98986 -148.72943 1127.0369 -408.58762 0 659800 -408.59321 -408.59321 -10.73154 -3.4595033 -27.502191 -1.232926 -408.59321 0 659900 -408.59325 -408.59325 1.6834837 3.3799914 1.2127845 0.45767506 -408.59325 0 660000 -408.59325 -408.59325 1.3992179 3.7953266 2.145887 -1.7435599 -408.59325 0 660100 -408.59325 -408.59325 0.15843365 0.21052919 0.17199766 0.092774104 -408.59325 0 660200 -408.59325 -408.59325 0.012993468 -0.0086815607 0.0065092293 0.041152736 -408.59325 0 660224 -408.59325 -408.59325 0.00024539201 0.00023570704 0.00027081917 0.00022964983 -408.59325 0 Loop time of 0.914377 on 1 procs for 507 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 = -408.587618706 -408.593251182 -408.593251182 Force two-norm initial, final = 1.02246 9.42205e-07 Force max component initial, final = 0.96393 2.31721e-07 Final line search alpha, max atom move = 1 2.31721e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74941 | 0.74941 | 0.74941 | 0.0 | 81.96 Neigh | 0.057819 | 0.057819 | 0.057819 | 0.0 | 6.32 Comm | 0.031162 | 0.031162 | 0.031162 | 0.0 | 3.41 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.07536 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 660224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660224 -408.48236 -408.48236 413.55721 37.667702 -86.807474 1289.8114 -408.48236 0 660300 -408.48941 -408.48941 -5.6197147 -8.7464713 -5.409332 -2.703341 -408.48941 0 660400 -408.4895 -408.4895 3.215228 1.8091907 0.77485773 7.0616355 -408.4895 0 660500 -408.4895 -408.4895 -0.6483959 -1.0640856 -2.2900382 1.4089361 -408.4895 0 660600 -408.4895 -408.4895 0.018509678 0.095538657 -0.06532977 0.025320147 -408.4895 0 660683 -408.4895 -408.4895 -0.024712263 -0.021507554 -0.012279006 -0.04035023 -408.4895 0 Loop time of 0.76224 on 1 procs for 459 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 = -408.482363972 -408.489503919 -408.489503919 Force two-norm initial, final = 1.15751 4.06146e-05 Force max component initial, final = 1.10346 3.45119e-05 Final line search alpha, max atom move = 1 3.45119e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66643 | 0.66643 | 0.66643 | 0.0 | 87.43 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 4.53 Comm | 0.016468 | 0.016468 | 0.016468 | 0.0 | 2.16 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.04428 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660683 -408.37401 -408.37401 439.96684 -23.838846 -36.255089 1379.9945 -408.37401 0 660700 -408.38088 -408.38088 -37.941185 -45.021019 -78.763838 9.9613023 -408.38088 0 660800 -408.38187 -408.38187 -18.856653 -5.395337 -30.806714 -20.367907 -408.38187 0 660900 -408.38189 -408.38189 -0.26799158 0.66555139 0.48759977 -1.9571259 -408.38189 0 661000 -408.38189 -408.38189 0.52466792 0.40290596 0.70098222 0.47011559 -408.38189 0 661100 -408.38189 -408.38189 -0.0044824658 0.05224716 -0.17827553 0.11258097 -408.38189 0 661200 -408.38189 -408.38189 0.01824258 0.0035695258 0.014628303 0.03652991 -408.38189 0 661300 -408.38189 -408.38189 0.0018471548 0.0030221544 -5.9972923e-05 0.002579283 -408.38189 0 661400 -408.38189 -408.38189 5.0278895e-07 4.0338014e-06 1.2544536e-06 -3.7798882e-06 -408.38189 0 661480 -408.38189 -408.38189 -3.5781739e-08 3.1330381e-09 -2.63701e-08 -8.4108154e-08 -408.38189 0 Loop time of 1.39419 on 1 procs for 797 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 = -408.374006073 -408.381887993 -408.381887993 Force two-norm initial, final = 1.23423 8.23333e-11 Force max component initial, final = 1.181 7.19634e-11 Final line search alpha, max atom move = 1 7.19634e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 76.24 Neigh | 0.10935 | 0.10935 | 0.10935 | 0.0 | 7.84 Comm | 0.078062 | 0.078062 | 0.078062 | 0.0 | 5.60 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.1429 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 661480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661480 -408.26903 -408.26903 438.45839 -64.648507 3.1222543 1376.9014 -408.26903 0 661500 -408.27601 -408.27601 -541.92598 -517.06571 -481.51615 -627.19608 -408.27601 0 661600 -408.27674 -408.27674 -1.484829 -5.9138779 -3.5206845 4.9800754 -408.27674 0 661700 -408.27677 -408.27677 0.83589638 0.021115825 1.0462175 1.4403558 -408.27677 0 661800 -408.27677 -408.27677 0.53388934 0.66869949 0.045809741 0.88715879 -408.27677 0 661900 -408.27677 -408.27677 -0.015071588 -0.047900175 -0.015223398 0.017908808 -408.27677 0 662000 -408.27677 -408.27677 -0.017673315 0.022935993 -0.02372486 -0.052231078 -408.27677 0 662100 -408.27677 -408.27677 -0.0012520247 -0.00086465858 -0.0028995651 8.1494473e-06 -408.27677 0 662200 -408.27677 -408.27677 -7.2271808e-05 -7.4276132e-05 -6.7702281e-05 -7.4837011e-05 -408.27677 0 662294 -408.27677 -408.27677 1.0899196e-08 2.2093693e-08 -3.6787936e-08 4.7391829e-08 -408.27677 0 Loop time of 1.35873 on 1 procs for 814 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.269032537 -408.276769127 -408.276769127 Force two-norm initial, final = 1.23157 5.92055e-11 Force max component initial, final = 1.17879 4.05651e-11 Final line search alpha, max atom move = 1 4.05651e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 87.48 Neigh | 0.051593 | 0.051593 | 0.051593 | 0.0 | 3.80 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 2.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.08951 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662294 -408.17166 -408.17166 416.32005 -97.550055 29.720454 1316.7898 -408.17166 0 662300 -408.17639 -408.17639 1.0010087 43.986263 -110.32169 69.338448 -408.17639 0 662400 -408.17861 -408.17861 10.249987 9.3509778 20.822201 0.57678094 -408.17861 0 662500 -408.17863 -408.17863 -0.71386454 0.14413502 -2.1767468 -0.10898184 -408.17863 0 662600 -408.17863 -408.17863 -0.090583017 0.11417659 -0.15260301 -0.23332264 -408.17863 0 662700 -408.17863 -408.17863 -0.72154779 -0.62852031 -0.75896662 -0.77715644 -408.17863 0 662800 -408.17863 -408.17863 0.001746697 0.00094178333 0.00070520868 0.003593099 -408.17863 0 662900 -408.17863 -408.17863 7.1868471e-05 0.00047547709 -6.0417107e-05 -0.00019945457 -408.17863 0 663000 -408.17863 -408.17863 2.8048783e-05 2.9458226e-05 2.8989021e-05 2.5699102e-05 -408.17863 0 663100 -408.17863 -408.17863 4.5174003e-09 3.927856e-09 5.6204827e-09 4.0038622e-09 -408.17863 0 663200 -408.17863 -408.17863 -1.5179382e-09 3.1615661e-09 -4.0314984e-09 -3.6838823e-09 -408.17863 0 663219 -408.17863 -408.17863 -3.6798444e-10 3.2613107e-09 -3.0596515e-09 -1.3056125e-09 -408.17863 0 Loop time of 2.11774 on 1 procs for 925 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.171662252 -408.178631795 -408.178631795 Force two-norm initial, final = 1.1789 4.52092e-12 Force max component initial, final = 1.12776 2.79477e-12 Final line search alpha, max atom move = 1 2.79477e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6845 | 1.6845 | 1.6845 | 0.0 | 79.54 Neigh | 0.13206 | 0.13206 | 0.13206 | 0.0 | 6.24 Comm | 0.079688 | 0.079688 | 0.079688 | 0.0 | 3.76 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.05 Other | | 0.2203 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 663219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663219 -408.17458 -408.17458 16.745344 6.0732968 -5.8893396 50.052075 -408.17458 0 663300 -408.17459 -408.17459 -0.0083697674 -0.020977342 -0.050160958 0.046028998 -408.17459 0 663400 -408.17459 -408.17459 -0.046085654 -0.089504239 0.10220329 -0.15095602 -408.17459 0 663488 -408.17459 -408.17459 0.0010606646 0.00083396987 0.0047164263 -0.0023684023 -408.17459 0 Loop time of 0.347072 on 1 procs for 269 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 = -408.174578867 -408.174589643 -408.174589643 Force two-norm initial, final = 0.0452539 9.23363e-06 Force max component initial, final = 0.0428833 4.041e-06 Final line search alpha, max atom move = 1 4.041e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30402 | 0.30402 | 0.30402 | 0.0 | 87.60 Neigh | 0.0029552 | 0.0029552 | 0.0029552 | 0.0 | 0.85 Comm | 0.0093834 | 0.0093834 | 0.0093834 | 0.0 | 2.70 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.08 Other | | 0.03038 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 663488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663488 -408.08044 -408.08044 380.04742 -108.55815 38.094934 1210.6055 -408.08044 0 663500 -408.08522 -408.08522 -24.404528 -8.6019323 -7.4300844 -57.181567 -408.08522 0 663600 -408.08627 -408.08627 -18.434418 -38.921257 -26.470634 10.088635 -408.08627 0 663700 -408.08628 -408.08628 -3.0682431 -0.011082745 -2.6296499 -6.5639966 -408.08628 0 663800 -408.08628 -408.08628 -0.73275699 -0.51798413 0.089789445 -1.7700763 -408.08628 0 663900 -408.08628 -408.08628 -0.097405444 -0.78906942 0.22004207 0.27681101 -408.08628 0 664000 -408.08628 -408.08628 -0.00034843277 -0.00068146 -0.00069889382 0.0003350555 -408.08628 0 664100 -408.08628 -408.08628 -6.1216173e-06 4.36699e-05 -5.3042347e-05 -8.9924045e-06 -408.08628 0 664200 -408.08628 -408.08628 -1.1939216e-06 -1.2025887e-06 -1.1879837e-06 -1.1911925e-06 -408.08628 0 664300 -408.08628 -408.08628 1.4625676e-08 1.0846317e-08 1.4910102e-08 1.8120609e-08 -408.08628 0 664378 -408.08628 -408.08628 1.4981663e-09 -2.1860417e-09 -3.9623105e-10 7.0767715e-09 -408.08628 0 Loop time of 1.32266 on 1 procs for 890 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 = -408.080439702 -408.086280603 -408.086280603 Force two-norm initial, final = 1.08467 6.4498e-12 Force max component initial, final = 1.03723 6.06251e-12 Final line search alpha, max atom move = 1 6.06251e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1021 | 1.1021 | 1.1021 | 0.0 | 83.33 Neigh | 0.055874 | 0.055874 | 0.055874 | 0.0 | 4.22 Comm | 0.032885 | 0.032885 | 0.032885 | 0.0 | 2.49 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.08 Other | | 0.1306 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 664378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664378 -408.00467 -408.00467 336.22747 -105.59449 44.224628 1070.0523 -408.00467 0 664400 -408.00882 -408.00882 -13.78875 -23.18143 -25.967375 7.7825559 -408.00882 0 664500 -408.00921 -408.00921 -2.6011387 -0.6961187 -5.9742709 -1.1330263 -408.00921 0 664600 -408.00921 -408.00921 -1.3411266 -0.71114064 -4.4884001 1.1761608 -408.00921 0 664700 -408.00921 -408.00921 -1.9095083 -1.611999 -0.59054771 -3.5259783 -408.00921 0 664800 -408.00921 -408.00921 0.027861168 0.016051593 0.14992735 -0.08239544 -408.00921 0 664900 -408.00921 -408.00921 -0.015596016 -0.013057735 -0.013150074 -0.02058024 -408.00921 0 665000 -408.00921 -408.00921 -1.6478995e-05 -0.00021433302 -0.00011297753 0.00027787356 -408.00921 0 665100 -408.00921 -408.00921 8.4151367e-07 7.514447e-06 -5.4651196e-06 4.7521361e-07 -408.00921 0 665198 -408.00921 -408.00921 -2.8897469e-09 -1.9781104e-08 8.6644946e-09 2.4473686e-09 -408.00921 0 Loop time of 1.37954 on 1 procs for 820 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 = -408.004671625 -408.009213979 -408.009213979 Force two-norm initial, final = 0.959206 2.18632e-11 Force max component initial, final = 0.917141 1.69625e-11 Final line search alpha, max atom move = 1 1.69625e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 82.47 Neigh | 0.050763 | 0.050763 | 0.050763 | 0.0 | 3.68 Comm | 0.046431 | 0.046431 | 0.046431 | 0.0 | 3.37 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1436 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665198 -407.94056 -407.94056 289.32654 -94.49264 48.428418 914.04385 -407.94056 0 665200 -407.9408 -407.9408 -7.238306 47.549783 54.855848 -124.12055 -407.9408 0 665300 -407.94384 -407.94384 1.692391 7.9374379 -1.0249071 -1.8353578 -407.94384 0 665400 -407.94385 -407.94385 -3.0691785 -0.93738789 -5.0697803 -3.2003674 -407.94385 0 665500 -407.94385 -407.94385 -0.17626602 -0.66241688 -0.17640161 0.31002041 -407.94385 0 665600 -407.94385 -407.94385 0.47935976 0.40190405 0.49921296 0.53696225 -407.94385 0 665700 -407.94385 -407.94385 -0.0031745141 -0.0027313343 -0.0036791802 -0.0031130279 -407.94385 0 665800 -407.94385 -407.94385 5.4573882e-05 0.00054018181 0.00013071681 -0.00050717697 -407.94385 0 665900 -407.94385 -407.94385 -1.3065507e-05 -2.3162317e-05 -1.7781281e-05 1.7470764e-06 -407.94385 0 666000 -407.94385 -407.94385 1.1452596e-09 -3.4090912e-11 2.149669e-09 1.3202006e-09 -407.94385 0 666037 -407.94385 -407.94385 -9.0877027e-09 -7.7119901e-09 -1.7750138e-09 -1.7776104e-08 -407.94385 0 Loop time of 1.19454 on 1 procs for 839 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 = -407.940557811 -407.943851262 -407.943851262 Force two-norm initial, final = 0.819426 1.67752e-11 Force max component initial, final = 0.783688 1.52399e-11 Final line search alpha, max atom move = 1 1.52399e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 86.67 Neigh | 0.035367 | 0.035367 | 0.035367 | 0.0 | 2.96 Comm | 0.030745 | 0.030745 | 0.030745 | 0.0 | 2.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.08 Other | | 0.09205 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 666037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666037 -407.89006 -407.89006 228.61849 -85.816274 38.746494 732.92525 -407.89006 0 666062 -407.89192 -407.89192 10.262917 -133.23542 -36.763745 200.78792 -407.89192 0 Loop time of 0.0790529 on 1 procs for 25 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 = -407.89005659 -407.891923229 -407.891923229 Force two-norm initial, final = 0.657938 0.211316 Force max component initial, final = 0.628584 0.172208 Final line search alpha, max atom move = 2.377e-07 4.09338e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053827 | 0.053827 | 0.053827 | 0.0 | 68.09 Neigh | 0.016571 | 0.016571 | 0.016571 | 0.0 | 20.96 Comm | 0.002912 | 0.002912 | 0.002912 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.005685 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 666062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666062 -407.85052 -407.85052 188.85052 -201.65048 -4.938281 773.14034 -407.85052 0 666073 -407.85156 -407.85156 245.35705 249.72662 174.08587 312.25868 -407.85156 0 Loop time of 0.0427511 on 1 procs for 11 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.850524606 -407.851560794 -407.851560794 Force two-norm initial, final = 0.703697 0.376002 Force max component initial, final = 0.663218 0.267795 Final line search alpha, max atom move = 6.29723e-08 1.68637e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032773 | 0.032773 | 0.032773 | 0.0 | 76.66 Neigh | 0.0051761 | 0.0051761 | 0.0051761 | 0.0 | 12.11 Comm | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.003379 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 666073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666073 -407.82401 -407.82401 364.69954 202.45837 196.03205 695.60819 -407.82401 0 666100 -407.82547 -407.82547 49.479631 73.958487 28.862761 45.617646 -407.82547 0 666200 -407.82619 -407.82619 -17.116043 3.5066845 -35.261822 -19.592993 -407.82619 0 666300 -407.8262 -407.8262 -1.8331255 0.19573906 -4.4182713 -1.2768444 -407.8262 0 666400 -407.8262 -407.8262 0.27816027 0.5063061 -1.5968463 1.925021 -407.8262 0 666500 -407.8262 -407.8262 -0.14976575 -0.098915702 -0.13837783 -0.21200373 -407.8262 0 666600 -407.8262 -407.8262 -0.093033401 -0.044419844 -0.10923452 -0.12544584 -407.8262 0 666700 -407.8262 -407.8262 -0.1082512 -0.15431552 -0.092355867 -0.078082228 -407.8262 0 666800 -407.8262 -407.8262 -0.0070394826 -0.015729837 -0.01853332 0.01314471 -407.8262 0 666900 -407.8262 -407.8262 7.6176883e-05 -0.00014042874 4.3991947e-05 0.00032496744 -407.8262 0 667000 -407.8262 -407.8262 -1.0564827e-08 -1.3910249e-06 6.8024607e-07 6.7908438e-07 -407.8262 0 667100 -407.8262 -407.8262 1.8463216e-09 -1.1585016e-09 -3.761363e-09 1.0458829e-08 -407.8262 0 667162 -407.8262 -407.8262 3.5402649e-09 5.0718623e-09 5.3847111e-09 1.6422118e-10 -407.8262 0 Loop time of 1.53755 on 1 procs for 1089 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 = -407.824008521 -407.826204239 -407.826204239 Force two-norm initial, final = 0.6517 7.26953e-12 Force max component initial, final = 0.596718 4.62048e-12 Final line search alpha, max atom move = 1 4.62048e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 84.08 Neigh | 0.068734 | 0.068734 | 0.068734 | 0.0 | 4.47 Comm | 0.040987 | 0.040987 | 0.040987 | 0.0 | 2.67 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.08 Other | | 0.1336 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667162 -407.81269 -407.81269 59.198102 -23.086182 11.027991 189.6525 -407.81269 0 667200 -407.81283 -407.81283 -14.56447 -20.854322 -0.45948363 -22.379606 -407.81283 0 667300 -407.81284 -407.81284 -0.65131064 -0.67803474 -1.5502887 0.2743915 -407.81284 0 667400 -407.81284 -407.81284 -0.11107928 -0.13964483 -0.045332902 -0.1482601 -407.81284 0 667439 -407.81284 -407.81284 -0.00031687347 -0.0011693049 -0.0033604602 0.0035791447 -407.81284 0 Loop time of 0.60776 on 1 procs for 277 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 = -407.812690646 -407.812837311 -407.812837311 Force two-norm initial, final = 0.170266 1.10978e-05 Force max component initial, final = 0.162744 3.07129e-06 Final line search alpha, max atom move = 1 3.07129e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47544 | 0.47544 | 0.47544 | 0.0 | 78.23 Neigh | 0.053077 | 0.053077 | 0.053077 | 0.0 | 8.73 Comm | 0.026282 | 0.026282 | 0.026282 | 0.0 | 4.32 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.05 Other | | 0.05259 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 667439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667439 -407.81209 -407.81209 3.2901759 -0.61260556 -0.054052521 10.537186 -407.81209 0 667500 -407.81209 -407.81209 -0.094221611 -0.35655549 0.060322738 0.013567922 -407.81209 0 667600 -407.81209 -407.81209 -0.024721244 -0.07557309 0.034674669 -0.033265311 -407.81209 0 667700 -407.81209 -407.81209 -0.0059027487 0.0047466712 -0.018226771 -0.0042281464 -407.81209 0 667800 -407.81209 -407.81209 -6.4733832e-06 -1.4141248e-06 -9.6116283e-06 -8.3943965e-06 -407.81209 0 667900 -407.81209 -407.81209 8.2111595e-08 1.9673012e-07 -3.3858868e-08 8.3463534e-08 -407.81209 0 667975 -407.81209 -407.81209 -1.274828e-09 -4.7489442e-09 -3.3398813e-09 4.2643414e-09 -407.81209 0 Loop time of 0.756528 on 1 procs for 536 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 = -407.81208924 -407.812089698 -407.812089698 Force two-norm initial, final = 0.00939524 7.9635e-12 Force max component initial, final = 0.00904274 4.07544e-12 Final line search alpha, max atom move = 1 4.07544e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68871 | 0.68871 | 0.68871 | 0.0 | 91.04 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.15 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 2.14 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Other | | 0.04988 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 667975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667975 -407.82384 -407.82384 -51.741688 21.289209 -11.038298 -165.47598 -407.82384 0 668000 -407.82394 -407.82394 -8.4283084 -6.4452418 -10.673542 -8.1661413 -407.82394 0 668100 -407.82396 -407.82396 -0.36898834 -0.56212622 -0.90257676 0.35773797 -407.82396 0 668200 -407.82396 -407.82396 -0.079070319 -0.01820081 -0.098182519 -0.12082763 -407.82396 0 668300 -407.82396 -407.82396 -0.11235792 -0.093952192 -0.059702139 -0.18341943 -407.82396 0 668373 -407.82396 -407.82396 0.057445275 0.020494632 0.10050312 0.051338072 -407.82396 0 Loop time of 0.598336 on 1 procs for 398 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 = -407.823841513 -407.82395581 -407.82395581 Force two-norm initial, final = 0.148739 9.92586e-05 Force max component initial, final = 0.142008 8.62452e-05 Final line search alpha, max atom move = 1 8.62452e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50836 | 0.50836 | 0.50836 | 0.0 | 84.96 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 3.90 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 2.09 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.07 Other | | 0.05366 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 668373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668373 -407.848 -407.848 -105.57957 41.97222 -21.307879 -337.40304 -407.848 0 668400 -407.84843 -407.84843 41.713777 0.99008299 80.923051 43.228196 -407.84843 0 668500 -407.84906 -407.84906 -10.434212 -11.08799 -6.2485286 -13.966117 -407.84906 0 668600 -407.84906 -407.84906 -0.26642869 -0.10113382 -0.074890643 -0.62326161 -407.84906 0 668700 -407.84906 -407.84906 0.0021910743 0.003320271 0.0015100715 0.0017428804 -407.84906 0 668767 -407.84906 -407.84906 1.2053277e-07 3.118183e-07 8.4233907e-07 -7.9255907e-07 -407.84906 0 Loop time of 0.642704 on 1 procs for 394 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 = -407.84800161 -407.849061546 -407.849061546 Force two-norm initial, final = 0.303085 4.32356e-08 Force max component initial, final = 0.289535 1.05888e-08 Final line search alpha, max atom move = 1 1.05888e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 84.80 Neigh | 0.029082 | 0.029082 | 0.029082 | 0.0 | 4.52 Comm | 0.014085 | 0.014085 | 0.014085 | 0.0 | 2.19 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.06 Other | | 0.05404 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668767 -407.88527 -407.88527 -158.2575 60.740233 -30.597448 -504.91528 -407.88527 0 668800 -407.88628 -407.88628 10.200312 1.9413659 11.490089 17.16948 -407.88628 0 668900 -407.88637 -407.88637 0.66755387 2.6826194 0.75875683 -1.4387147 -407.88637 0 669000 -407.88637 -407.88637 1.1081781 0.69561655 1.1375085 1.4914092 -407.88637 0 669100 -407.88637 -407.88637 0.027847685 0.49894203 0.14419733 -0.55959631 -407.88637 0 669200 -407.88637 -407.88637 -0.073094777 -0.19885709 -0.096698666 0.076271428 -407.88637 0 669285 -407.88637 -407.88637 0.025454252 0.098440528 0.028357813 -0.050435584 -407.88637 0 Loop time of 0.952278 on 1 procs for 518 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 = -407.885273828 -407.88636594 -407.88636594 Force two-norm initial, final = 0.453321 0.00010521 Force max component initial, final = 0.433228 8.44436e-05 Final line search alpha, max atom move = 1 8.44436e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8201 | 0.8201 | 0.8201 | 0.0 | 86.12 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 2.51 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 1.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.05 Other | | 0.09053 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669285 -407.93537 -407.93537 -213.8975 68.756748 -38.444243 -672.005 -407.93537 0 669300 -407.93697 -407.93697 29.683508 7.4790928 51.797803 29.773629 -407.93697 0 669400 -407.93731 -407.93731 -2.676537 -7.7764283 2.4064125 -2.6595953 -407.93731 0 669500 -407.93731 -407.93731 -0.51415335 -1.8697237 -0.18995777 0.51722144 -407.93731 0 669600 -407.93732 -407.93732 -0.033058181 -0.68270428 0.53568701 0.047842735 -407.93732 0 669700 -407.93732 -407.93732 -0.067257833 -0.066844741 -0.050798066 -0.08413069 -407.93732 0 669800 -407.93732 -407.93732 -0.00013851302 -0.0060364013 0.0010957992 0.0045250631 -407.93732 0 669900 -407.93732 -407.93732 0.0003072868 0.0010034223 -0.0001944308 0.0001128689 -407.93732 0 670000 -407.93732 -407.93732 -0.00014822416 -0.00016592515 -0.0001318011 -0.00014694622 -407.93732 0 670100 -407.93732 -407.93732 -2.8988036e-09 -7.0432705e-09 -2.4737275e-09 8.2058728e-10 -407.93732 0 670125 -407.93732 -407.93732 1.4375699e-09 4.2138154e-09 -3.0298219e-09 3.1287163e-09 -407.93732 0 Loop time of 1.89678 on 1 procs for 840 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.935369724 -407.937315232 -407.937315232 Force two-norm initial, final = 0.601944 9.93812e-12 Force max component initial, final = 0.576492 3.61373e-12 Final line search alpha, max atom move = 1 3.61373e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5261 | 1.5261 | 1.5261 | 0.0 | 80.46 Neigh | 0.078189 | 0.078189 | 0.078189 | 0.0 | 4.12 Comm | 0.067981 | 0.067981 | 0.067981 | 0.0 | 3.58 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.2234 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 670125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670125 -407.99734 -407.99734 -257.37592 87.55931 -42.617904 -817.06918 -407.99734 0 670200 -408.00024 -408.00024 -6.7063932 -30.663032 -15.818726 26.362578 -408.00024 0 670300 -408.00028 -408.00028 0.18428848 0.45942596 -0.85663515 0.95007464 -408.00028 0 670400 -408.00029 -408.00029 -0.51747609 -0.19705906 -0.83071277 -0.52465643 -408.00029 0 670500 -408.00029 -408.00029 0.27680558 0.31323741 0.56903479 -0.051855466 -408.00029 0 670600 -408.00029 -408.00029 -0.026375714 -0.0016909712 -0.0088635718 -0.068572598 -408.00029 0 670700 -408.00029 -408.00029 0.0064614496 0.0019976953 0.0048450963 0.012541557 -408.00029 0 670800 -408.00029 -408.00029 -0.012238833 -0.019312324 -0.0096125063 -0.007791669 -408.00029 0 670900 -408.00029 -408.00029 4.4998397e-05 -0.00024873869 0.00035118377 3.2550117e-05 -408.00029 0 671000 -408.00029 -408.00029 8.544443e-08 3.15669e-08 7.6606548e-08 1.4815984e-07 -408.00029 0 671034 -408.00029 -408.00029 1.6830103e-08 1.8147192e-08 1.3855444e-08 1.8487673e-08 -408.00029 0 Loop time of 1.61952 on 1 procs for 909 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 = -407.997338327 -408.00028543 -408.00028543 Force two-norm initial, final = 0.732594 2.7569e-11 Force max component initial, final = 0.70077 1.58573e-11 Final line search alpha, max atom move = 1 1.58573e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3225 | 1.3225 | 1.3225 | 0.0 | 81.66 Neigh | 0.042244 | 0.042244 | 0.042244 | 0.0 | 2.61 Comm | 0.083038 | 0.083038 | 0.083038 | 0.0 | 5.13 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.06 Other | | 0.1706 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 671034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671034 -408.072 -408.072 -304.12571 86.898657 -43.694965 -955.58082 -408.072 0 671100 -408.07601 -408.07601 -6.4663782 -25.686493 16.177244 -9.8898853 -408.07601 0 671200 -408.0761 -408.0761 0.33687166 -2.165142 1.0091791 2.1665778 -408.0761 0 671300 -408.0761 -408.0761 -0.16392368 -0.63197401 -0.10958817 0.24979115 -408.0761 0 671400 -408.0761 -408.0761 -0.090809512 -0.17361032 0.00069902172 -0.099517235 -408.0761 0 671500 -408.0761 -408.0761 -0.0013758643 -0.0030346881 0.00028896501 -0.0013818699 -408.0761 0 671600 -408.0761 -408.0761 -7.0593383e-05 -5.803765e-05 -8.7607648e-05 -6.6134851e-05 -408.0761 0 671700 -408.0761 -408.0761 -4.1875561e-08 -3.6592689e-07 2.6832953e-07 -2.8029325e-08 -408.0761 0 671759 -408.0761 -408.0761 1.3125192e-08 5.8813094e-08 -3.7474444e-09 -1.5690073e-08 -408.0761 0 Loop time of 1.31949 on 1 procs for 725 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 = -408.071998235 -408.076098928 -408.076098928 Force two-norm initial, final = 0.855622 5.3895e-11 Force max component initial, final = 0.819333 5.04038e-11 Final line search alpha, max atom move = 1 5.04038e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 85.71 Neigh | 0.051622 | 0.051622 | 0.051622 | 0.0 | 3.91 Comm | 0.027233 | 0.027233 | 0.027233 | 0.0 | 2.06 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.1088 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 671759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671759 -408.15784 -408.15784 -340.2193 91.603266 -38.978222 -1073.2829 -408.15784 0 671800 -408.16282 -408.16282 -6.3262447 -39.037742 34.066562 -14.007554 -408.16282 0 671900 -408.1631 -408.1631 -1.3343404 7.9516422 -21.1976 9.2429366 -408.1631 0 672000 -408.16311 -408.16311 -0.12589988 -0.13105715 -0.2216127 -0.025029794 -408.16311 0 672100 -408.16311 -408.16311 -0.00010692191 -0.0069315381 0.0033254393 0.0032853331 -408.16311 0 672200 -408.16311 -408.16311 8.6453605e-05 0.00023629466 -1.0708325e-05 3.3774478e-05 -408.16311 0 672300 -408.16311 -408.16311 8.6909232e-09 -1.5318156e-08 -5.2378651e-08 9.3769576e-08 -408.16311 0 672400 -408.16311 -408.16311 -4.1565944e-09 -2.6333954e-09 -4.3289949e-09 -5.5073929e-09 -408.16311 0 672439 -408.16311 -408.16311 1.5521103e-09 5.8133344e-09 1.5191023e-09 -2.6761057e-09 -408.16311 0 Loop time of 1.02916 on 1 procs for 680 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 = -408.1578374 -408.163105863 -408.163105863 Force two-norm initial, final = 0.960706 5.94008e-12 Force max component initial, final = 0.91995 4.98017e-12 Final line search alpha, max atom move = 1 4.98017e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89011 | 0.89011 | 0.89011 | 0.0 | 86.49 Neigh | 0.042192 | 0.042192 | 0.042192 | 0.0 | 4.10 Comm | 0.024635 | 0.024635 | 0.024635 | 0.0 | 2.39 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.07137 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 672439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672439 -408.25395 -408.25395 -371.77741 79.668656 -29.656198 -1165.3447 -408.25395 0 672500 -408.26006 -408.26006 -10.229512 6.1757413 -91.103066 54.238789 -408.26006 0 672600 -408.26028 -408.26028 -3.1710183 -4.9316349 -3.6870282 -0.89439171 -408.26028 0 672700 -408.26028 -408.26028 -4.3417253 -4.2771191 -3.7915763 -4.9564804 -408.26028 0 672800 -408.26028 -408.26028 2.8234631 -5.014327 5.580865 7.9038512 -408.26028 0 672900 -408.26028 -408.26028 0.089916447 0.10121798 0.15049163 0.018039735 -408.26028 0 673000 -408.26028 -408.26028 0.2570531 0.32222456 0.2932936 0.15564114 -408.26028 0 673100 -408.26028 -408.26028 0.014269924 0.015779719 0.010056205 0.016973849 -408.26028 0 673200 -408.26028 -408.26028 -6.7047329e-06 -5.9826375e-05 4.9976063e-05 -1.0263887e-05 -408.26028 0 673300 -408.26028 -408.26028 -1.3355031e-08 -2.0507086e-08 -1.7516916e-08 -2.0410905e-09 -408.26028 0 673336 -408.26028 -408.26028 2.2436063e-08 3.7742827e-08 2.6402672e-08 3.1626893e-09 -408.26028 0 Loop time of 1.3511 on 1 procs for 897 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 = -408.253952771 -408.260283402 -408.260283402 Force two-norm initial, final = 1.04217 4.0003e-11 Force max component initial, final = 0.998499 3.23204e-11 Final line search alpha, max atom move = 1 3.23204e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 83.47 Neigh | 0.065591 | 0.065591 | 0.065591 | 0.0 | 4.85 Comm | 0.032987 | 0.032987 | 0.032987 | 0.0 | 2.44 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Other | | 0.1236 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673336 -408.35771 -408.35771 -391.07209 56.709955 -9.5912547 -1220.335 -408.35771 0 673400 -408.36458 -408.36458 10.967979 5.7896767 19.821221 7.2930401 -408.36458 0 673500 -408.36478 -408.36478 19.076551 15.532852 19.915456 21.781346 -408.36478 0 673600 -408.36479 -408.36479 -3.7560414 -3.1723503 -3.3335908 -4.7621829 -408.36479 0 673700 -408.36479 -408.36479 0.021132274 0.10789285 -0.053654697 0.0091586738 -408.36479 0 673800 -408.36479 -408.36479 -2.8030327e-05 -3.2553136e-05 -2.5390571e-05 -2.6147273e-05 -408.36479 0 673900 -408.36479 -408.36479 1.0751707e-07 8.457678e-08 7.3119532e-08 1.648549e-07 -408.36479 0 674000 -408.36479 -408.36479 -3.7556552e-10 -8.888717e-10 9.8523683e-10 -1.2230617e-09 -408.36479 0 674013 -408.36479 -408.36479 2.6613425e-10 -2.2470053e-09 6.9910072e-10 2.3463073e-09 -408.36479 0 Loop time of 1.48061 on 1 procs for 677 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.357709953 -408.364788613 -408.364788613 Force two-norm initial, final = 1.09056 3.33903e-12 Force max component initial, final = 1.04522 2.00999e-12 Final line search alpha, max atom move = 1 2.00999e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 85.05 Neigh | 0.048193 | 0.048193 | 0.048193 | 0.0 | 3.25 Comm | 0.072407 | 0.072407 | 0.072407 | 0.0 | 4.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.1 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 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 : 674013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674013 -408.46505 -408.46505 -394.01238 20.648864 23.951166 -1226.6372 -408.46505 0 674100 -408.47229 -408.47229 16.440646 64.165578 -4.612592 -10.231049 -408.47229 0 674200 -408.47234 -408.47234 3.7049196 4.140809 2.5452835 4.4286663 -408.47234 0 674300 -408.47234 -408.47234 -0.40421051 -0.70429601 -0.026287651 -0.48204787 -408.47234 0 674400 -408.47234 -408.47234 0.039305897 0.062332939 0.071376877 -0.015792124 -408.47234 0 674500 -408.47234 -408.47234 -0.06577677 -0.018472967 -0.010947271 -0.16791007 -408.47234 0 674600 -408.47234 -408.47234 0.072635009 0.10300988 0.047681486 0.067213659 -408.47234 0 674700 -408.47234 -408.47234 0.00016280501 -0.0016203124 -0.0008066877 0.0029154152 -408.47234 0 674800 -408.47234 -408.47234 6.1089926e-05 8.4344176e-05 6.457565e-05 3.4349954e-05 -408.47234 0 674900 -408.47234 -408.47234 -1.2463171e-07 -3.3630938e-08 1.6755031e-07 -5.0781451e-07 -408.47234 0 674969 -408.47234 -408.47234 1.0950237e-08 1.1926299e-08 1.5579523e-08 5.344888e-09 -408.47234 0 Loop time of 1.69472 on 1 procs for 956 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 = -408.465051318 -408.472341648 -408.472341648 Force two-norm initial, final = 1.0963 1.83327e-11 Force max component initial, final = 1.05021 1.33336e-11 Final line search alpha, max atom move = 1 1.33336e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4987 | 1.4987 | 1.4987 | 0.0 | 88.44 Neigh | 0.057677 | 0.057677 | 0.057677 | 0.0 | 3.40 Comm | 0.035136 | 0.035136 | 0.035136 | 0.0 | 2.07 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.06 Other | | 0.102 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 674969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674969 -408.57077 -408.57077 -379.17706 -31.767712 67.915412 -1173.6789 -408.57077 0 675000 -408.57715 -408.57715 -23.841779 -50.399753 -4.046539 -17.079044 -408.57715 0 675100 -408.57756 -408.57756 -6.651998 -11.094189 7.1686812 -16.030486 -408.57756 0 675200 -408.57757 -408.57757 -0.0074627824 -3.2581774 -0.92358463 4.1593737 -408.57757 0 675300 -408.57757 -408.57757 0.55716426 1.0147396 0.47349261 0.18326057 -408.57757 0 675400 -408.57757 -408.57757 -0.00010961849 0.037942563 -0.030384784 -0.0078866346 -408.57757 0 675500 -408.57757 -408.57757 0.00013062236 0.001037953 -0.001193362 0.00054727613 -408.57757 0 675600 -408.57757 -408.57757 -0.00037781279 -0.0002875865 -0.00048922008 -0.00035663178 -408.57757 0 675616 -408.57757 -408.57757 3.8122624e-05 1.0533506e-05 0.00012286959 -1.9035226e-05 -408.57757 0 Loop time of 1.66608 on 1 procs for 647 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 = -408.57077355 -408.577567672 -408.577567672 Force two-norm initial, final = 1.05154 1.41456e-07 Force max component initial, final = 1.00449 1.05116e-07 Final line search alpha, max atom move = 1 1.05116e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3196 | 1.3196 | 1.3196 | 0.0 | 79.21 Neigh | 0.13232 | 0.13232 | 0.13232 | 0.0 | 7.94 Comm | 0.048545 | 0.048545 | 0.048545 | 0.0 | 2.91 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.012936 | 0.012936 | 0.012936 | 0.0 | 0.78 Other | | 0.1525 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 675616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675616 -408.66814 -408.66814 -342.40989 -98.327681 124.26966 -1053.1717 -408.66814 0 675700 -408.67356 -408.67356 -8.8144599 22.83601 -18.855672 -30.423718 -408.67356 0 675800 -408.67369 -408.67369 -4.9512707 -1.0089118 -9.8293549 -4.0155455 -408.67369 0 675900 -408.67369 -408.67369 0.013104266 -0.18463037 0.12106327 0.1028799 -408.67369 0 676000 -408.67369 -408.67369 0.06399371 0.072776462 0.074564631 0.044640037 -408.67369 0 676100 -408.67369 -408.67369 0.00038414972 0.00042159986 0.00039732936 0.00033351994 -408.67369 0 676170 -408.67369 -408.67369 4.9663569e-07 -8.2339362e-06 7.9746426e-06 1.7492006e-06 -408.67369 0 Loop time of 1.00096 on 1 procs for 554 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 = -408.668137602 -408.673692279 -408.673692279 Force two-norm initial, final = 0.952388 1.43284e-08 Force max component initial, final = 0.901049 7.04172e-09 Final line search alpha, max atom move = 1 7.04172e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80993 | 0.80993 | 0.80993 | 0.0 | 80.92 Neigh | 0.076622 | 0.076622 | 0.076622 | 0.0 | 7.65 Comm | 0.026453 | 0.026453 | 0.026453 | 0.0 | 2.64 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.07 Other | | 0.08712 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 676170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676170 -408.74984 -408.74984 -283.19828 -174.46862 190.20964 -865.33587 -408.74984 0 676200 -408.75335 -408.75335 -82.08972 -78.19494 -222.28038 54.206161 -408.75335 0 676300 -408.75364 -408.75364 3.5626953 -1.9213247 2.9050644 9.7043463 -408.75364 0 676400 -408.75364 -408.75364 -0.55467037 0.60875298 -2.1040297 -0.16873437 -408.75364 0 676500 -408.75364 -408.75364 -0.57058478 -0.030633727 -0.79436737 -0.88675324 -408.75364 0 676600 -408.75364 -408.75364 -9.4237863e-05 -0.0032058378 0.0027977109 0.00012541331 -408.75364 0 676700 -408.75364 -408.75364 -9.0127372e-05 -7.9506392e-05 -9.9801669e-05 -9.1074055e-05 -408.75364 0 676800 -408.75364 -408.75364 -3.0639944e-06 9.1940155e-06 1.6688989e-06 -2.0054897e-05 -408.75364 0 676900 -408.75364 -408.75364 -3.8612446e-09 -1.1862197e-08 -7.9017454e-09 8.1802085e-09 -408.75364 0 676998 -408.75364 -408.75364 -3.4477221e-09 -7.7280992e-09 -2.889271e-09 2.7420391e-10 -408.75364 0 Loop time of 1.23424 on 1 procs for 828 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 = -408.749840916 -408.753640761 -408.753640761 Force two-norm initial, final = 0.806076 9.89553e-12 Force max component initial, final = 0.74013 6.60828e-12 Final line search alpha, max atom move = 1 6.60828e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 83.92 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 3.60 Comm | 0.034419 | 0.034419 | 0.034419 | 0.0 | 2.79 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.08 Other | | 0.1184 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676998 -408.80954 -408.80954 -205.18298 -251.84576 259.3894 -623.09257 -408.80954 0 677000 -408.80971 -408.80971 -68.777068 -106.77059 -115.1957 15.635083 -408.80971 0 677100 -408.81155 -408.81155 -13.734221 -5.0549521 -19.608682 -16.539029 -408.81155 0 677200 -408.81155 -408.81155 0.49598191 0.88727008 0.31991956 0.28075609 -408.81155 0 677300 -408.81155 -408.81155 0.1193576 0.14061323 -0.52094245 0.73840202 -408.81155 0 677400 -408.81155 -408.81155 -0.12249428 -0.010982357 -0.17065359 -0.18584691 -408.81155 0 677500 -408.81155 -408.81155 -0.0081881307 -0.010761862 -0.0042064317 -0.0095960985 -408.81155 0 677568 -408.81155 -408.81155 -0.0061740282 -0.0076968873 -0.0050723693 -0.005752828 -408.81155 0 Loop time of 0.814174 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.809539263 -408.811548688 -408.811548688 Force two-norm initial, final = 0.638513 9.4723e-06 Force max component initial, final = 0.532816 6.58136e-06 Final line search alpha, max atom move = 1 6.58136e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6793 | 0.6793 | 0.6793 | 0.0 | 83.43 Neigh | 0.042206 | 0.042206 | 0.042206 | 0.0 | 5.18 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 2.84 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.0687 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677568 -408.84258 -408.84258 -109.9368 -306.55244 323.91214 -347.1701 -408.84258 0 677600 -408.84321 -408.84321 9.8337706 26.70283 26.365682 -23.5672 -408.84321 0 677700 -408.84327 -408.84327 -0.025241236 0.54958239 -0.025686956 -0.59961915 -408.84327 0 677800 -408.84327 -408.84327 0.32649702 -0.08674038 0.26415458 0.80207686 -408.84327 0 677900 -408.84327 -408.84327 0.013674128 -8.6792759e-05 0.012746992 0.028362184 -408.84327 0 677937 -408.84327 -408.84327 0.00018349407 0.0045004878 -0.0036426538 -0.00030735173 -408.84327 0 Loop time of 0.560172 on 1 procs for 369 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 = -408.842578023 -408.843268265 -408.843268265 Force two-norm initial, final = 0.492551 5.10372e-06 Force max component initial, final = 0.296824 3.84834e-06 Final line search alpha, max atom move = 1 3.84834e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46787 | 0.46787 | 0.46787 | 0.0 | 83.52 Neigh | 0.027981 | 0.027981 | 0.027981 | 0.0 | 4.99 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 2.86 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.04772 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 677937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677937 -408.8517 -408.8517 -30.604948 -369.22904 368.92672 -91.51253 -408.8517 0 678000 -408.85184 -408.85184 -3.2720274 -9.5643008 -2.3293903 2.0776089 -408.85184 0 678100 -408.85184 -408.85184 -0.90965783 -0.57063624 0.26637715 -2.4247144 -408.85184 0 678200 -408.85184 -408.85184 -0.079524829 -0.0048298468 -0.24953922 0.015794584 -408.85184 0 678300 -408.85184 -408.85184 0.011804706 -0.14252094 0.15081345 0.027121614 -408.85184 0 678400 -408.85184 -408.85184 0.00013465527 0.00060056008 -0.00039265401 0.00019605973 -408.85184 0 678500 -408.85184 -408.85184 -4.1667612e-07 -1.8994996e-06 3.1622866e-06 -2.5128153e-06 -408.85184 0 678512 -408.85184 -408.85184 -1.6791389e-07 -2.4877844e-07 -6.8858726e-08 -1.8610452e-07 -408.85184 0 Loop time of 0.989728 on 1 procs for 575 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 = -408.851695403 -408.851839701 -408.851839701 Force two-norm initial, final = 0.453719 6.63935e-10 Force max component initial, final = 0.315658 2.12745e-10 Final line search alpha, max atom move = 1 2.12745e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89002 | 0.89002 | 0.89002 | 0.0 | 89.93 Neigh | 0.0080755 | 0.0080755 | 0.0080755 | 0.0 | 0.82 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 2.15 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.06959 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678512 -408.84001 -408.84001 42.750035 -392.68959 391.15746 129.78223 -408.84001 0 678600 -408.8402 -408.8402 -4.0817021 -5.8813634 -6.9563205 0.59257743 -408.8402 0 678700 -408.8402 -408.8402 -0.2604088 -0.39161614 -0.34623739 -0.043372865 -408.8402 0 678800 -408.8402 -408.8402 -0.24674856 -0.086916709 -0.1302162 -0.52311278 -408.8402 0 678900 -408.8402 -408.8402 0.0081591107 0.0071407614 0.011445203 0.0058913675 -408.8402 0 679000 -408.8402 -408.8402 -0.00022929621 -0.00013722235 -0.00033316132 -0.00021750495 -408.8402 0 679100 -408.8402 -408.8402 2.1878755e-06 -3.8174464e-06 8.3613601e-07 9.5449369e-06 -408.8402 0 679200 -408.8402 -408.8402 -8.7248487e-08 -2.5690731e-07 7.0019941e-08 -7.4858096e-08 -408.8402 0 679300 -408.8402 -408.8402 -1.9898747e-09 -1.2780808e-09 -1.8423952e-09 -2.8491483e-09 -408.8402 0 679333 -408.8402 -408.8402 1.0413158e-09 3.6351838e-09 4.3023582e-09 -4.8135944e-09 -408.8402 0 Loop time of 1.20466 on 1 procs for 821 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 = -408.840008493 -408.840203798 -408.840203798 Force two-norm initial, final = 0.48794 6.52465e-12 Force max component initial, final = 0.335708 4.11496e-12 Final line search alpha, max atom move = 1 4.11496e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 86.19 Neigh | 0.0053008 | 0.0053008 | 0.0053008 | 0.0 | 0.44 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 3.67 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.08 Other | | 0.1157 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 679333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679333 -408.81462 -408.81462 91.321973 -391.27577 383.1479 282.09379 -408.81462 0 679400 -408.8151 -408.8151 -3.7733131 -16.829794 4.7280272 0.78182733 -408.8151 0 679500 -408.81511 -408.81511 0.90128872 -0.65256511 1.9584645 1.3979668 -408.81511 0 679600 -408.81511 -408.81511 0.053504812 0.033154496 0.046341096 0.081018843 -408.81511 0 679700 -408.81511 -408.81511 7.3952434e-05 -0.00099250728 0.0011045124 0.00010985221 -408.81511 0 679800 -408.81511 -408.81511 -3.646909e-07 1.670956e-06 1.5782206e-06 -4.3432493e-06 -408.81511 0 679813 -408.81511 -408.81511 1.6786804e-05 1.8090766e-05 1.9687115e-05 1.2582532e-05 -408.81511 0 Loop time of 0.733357 on 1 procs for 480 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 = -408.814616161 -408.815112189 -408.815112189 Force two-norm initial, final = 0.532391 2.54195e-08 Force max component initial, final = 0.334509 1.68272e-08 Final line search alpha, max atom move = 1 1.68272e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62113 | 0.62113 | 0.62113 | 0.0 | 84.70 Neigh | 0.020862 | 0.020862 | 0.020862 | 0.0 | 2.84 Comm | 0.028089 | 0.028089 | 0.028089 | 0.0 | 3.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.08 Other | | 0.06256 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 679813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679813 -408.78128 -408.78128 123.52686 -356.61787 361.7336 365.46486 -408.78128 0 679822 -408.78159 -408.78159 -77.452924 -79.204102 -70.624112 -82.530557 -408.78159 0 Loop time of 0.046766 on 1 procs for 9 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.781276376 -408.781586105 -408.781586105 Force two-norm initial, final = 0.544585 0.137589 Force max component initial, final = 0.312463 0.0705569 Final line search alpha, max atom move = 4.35236e-07 3.07089e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036692 | 0.036692 | 0.036692 | 0.0 | 78.46 Neigh | 0.0049262 | 0.0049262 | 0.0049262 | 0.0 | 10.53 Comm | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.003676 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 679822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679822 -408.74499 -408.74499 56.61617 -397.64731 254.82993 312.66589 -408.74499 0 679900 -408.74728 -408.74728 1.8908057 10.543513 -36.362311 31.491216 -408.74728 0 680000 -408.7473 -408.7473 0.78935096 0.7224602 0.2956626 1.3499301 -408.7473 0 680100 -408.74731 -408.74731 0.38016349 0.1133201 0.10380269 0.92336767 -408.74731 0 680200 -408.74731 -408.74731 -0.02294542 -0.00029940762 -0.011612515 -0.056924336 -408.74731 0 680300 -408.74731 -408.74731 -0.0025095076 -0.0068867684 0.0025463363 -0.0031880908 -408.74731 0 680347 -408.74731 -408.74731 0.0077218307 0.01685716 -0.013646161 0.019954493 -408.74731 0 Loop time of 0.790515 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.744994249 -408.747305147 -408.747305147 Force two-norm initial, final = 0.518547 2.61805e-05 Force max component initial, final = 0.340026 1.7061e-05 Final line search alpha, max atom move = 1 1.7061e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65486 | 0.65486 | 0.65486 | 0.0 | 82.84 Neigh | 0.044175 | 0.044175 | 0.044175 | 0.0 | 5.59 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 2.92 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.06756 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 680347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680347 -408.71478 -408.71478 122.02408 -244.73169 252.73208 358.07185 -408.71478 0 680361 -408.71507 -408.71507 -82.149698 42.74551 15.04033 -304.23493 -408.71507 0 Loop time of 0.0610409 on 1 procs for 14 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.714780528 -408.71507086 -408.71507086 Force two-norm initial, final = 0.440135 0.270008 Force max component initial, final = 0.306199 0.260109 Final line search alpha, max atom move = 1.21654e-07 3.16434e-08 Iterations, force evaluations = 14 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047248 | 0.047248 | 0.047248 | 0.0 | 77.40 Neigh | 0.006978 | 0.006978 | 0.006978 | 0.0 | 11.43 Comm | 0.001925 | 0.001925 | 0.001925 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.08 Other | | 0.004841 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 680361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680361 -408.68872 -408.68872 17.459161 -142.94451 208.57673 -13.254737 -408.68872 0 680400 -408.69001 -408.69001 37.841521 -20.938706 77.483017 56.980253 -408.69001 0 680500 -408.69011 -408.69011 0.23258225 2.9957228 -3.5743901 1.2764141 -408.69011 0 680600 -408.69011 -408.69011 -0.0006186449 -0.36111225 -0.0092532733 0.36850959 -408.69011 0 680700 -408.69011 -408.69011 -0.31039619 -0.94213208 0.07151255 -0.060569034 -408.69011 0 680800 -408.69011 -408.69011 -0.00098210064 0.0011916353 -0.0040823121 -5.5625175e-05 -408.69011 0 680900 -408.69011 -408.69011 -1.91642e-05 -4.7208452e-05 2.6268501e-05 -3.655265e-05 -408.69011 0 681000 -408.69011 -408.69011 -8.6810257e-08 -2.5168622e-07 -1.5786224e-07 1.4911769e-07 -408.69011 0 681039 -408.69011 -408.69011 8.3919094e-10 3.0821897e-09 9.52198e-10 -1.5168149e-09 -408.69011 0 Loop time of 0.982892 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.688719431 -408.69011105 -408.69011105 Force two-norm initial, final = 0.257478 5.33584e-12 Force max component initial, final = 0.178387 2.63623e-12 Final line search alpha, max atom move = 1 2.63623e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83707 | 0.83707 | 0.83707 | 0.0 | 85.16 Neigh | 0.032212 | 0.032212 | 0.032212 | 0.0 | 3.28 Comm | 0.027558 | 0.027558 | 0.027558 | 0.0 | 2.80 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.08505 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 49 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 : 681039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681039 -408.67371 -408.67371 63.038445 -109.75521 116.22335 182.6472 -408.67371 0 681100 -408.67387 -408.67387 2.1222627 1.933124 3.785095 0.64856914 -408.67387 0 681200 -408.67387 -408.67387 -0.13079356 0.16862952 -0.43286593 -0.12814427 -408.67387 0 681300 -408.67387 -408.67387 -0.012909328 -0.016402033 -0.012250586 -0.010075365 -408.67387 0 681400 -408.67387 -408.67387 1.5196966e-07 1.5967559e-07 1.1636192e-07 1.7987148e-07 -408.67387 0 681500 -408.67387 -408.67387 1.4273299e-08 1.5361558e-08 -3.521153e-09 3.0979493e-08 -408.67387 0 681533 -408.67387 -408.67387 1.5569006e-08 3.414123e-08 1.0998559e-08 1.5672282e-09 -408.67387 0 Loop time of 0.787319 on 1 procs for 494 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 = -408.673710026 -408.673873872 -408.673873872 Force two-norm initial, final = 0.213323 3.10809e-11 Force max component initial, final = 0.156213 2.92041e-11 Final line search alpha, max atom move = 1 2.92041e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6715 | 0.6715 | 0.6715 | 0.0 | 85.29 Neigh | 0.020287 | 0.020287 | 0.020287 | 0.0 | 2.58 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 2.43 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.07568 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 681533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681533 -408.66842 -408.66842 20.590033 -41.939931 41.656904 62.053125 -408.66842 0 681600 -408.66844 -408.66844 0.32555754 -0.9471891 1.5278036 0.39605815 -408.66844 0 681700 -408.66844 -408.66844 0.42076674 0.45914377 0.58386268 0.21929376 -408.66844 0 681800 -408.66844 -408.66844 0.14435981 0.1799514 0.050128152 0.20299988 -408.66844 0 681874 -408.66844 -408.66844 0.023316926 0.034239433 -0.002959418 0.038670764 -408.66844 0 Loop time of 0.478491 on 1 procs for 341 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.668418239 -408.668438557 -408.668438557 Force two-norm initial, final = 0.0753505 4.49654e-05 Force max component initial, final = 0.0530749 3.30752e-05 Final line search alpha, max atom move = 1 3.30752e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41947 | 0.41947 | 0.41947 | 0.0 | 87.66 Neigh | 0.0028098 | 0.0028098 | 0.0028098 | 0.0 | 0.59 Comm | 0.012936 | 0.012936 | 0.012936 | 0.0 | 2.70 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.08 Other | | 0.04281 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 681874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681874 -408.67352 -408.67352 -18.78221 33.826554 -32.891154 -57.282031 -408.67352 0 681900 -408.67353 -408.67353 7.5897128 13.005614 14.328166 -4.5646415 -408.67353 0 682000 -408.67353 -408.67353 1.5182518 2.6031447 2.5246957 -0.57308497 -408.67353 0 682100 -408.67354 -408.67354 0.2395258 0.45119522 -0.15629704 0.42367922 -408.67354 0 682200 -408.67354 -408.67354 0.17187288 -0.050060082 0.20941741 0.35626129 -408.67354 0 682300 -408.67354 -408.67354 -0.00081062448 -0.033832194 0.0025313019 0.028869019 -408.67354 0 682393 -408.67354 -408.67354 5.5371252e-07 1.1444313e-05 -1.8923475e-05 9.1402995e-06 -408.67354 0 Loop time of 0.735781 on 1 procs for 519 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 = -408.673519662 -408.67353517 -408.67353517 Force two-norm initial, final = 0.0651815 3.52444e-08 Force max component initial, final = 0.0489949 1.61858e-08 Final line search alpha, max atom move = 1 1.61858e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64418 | 0.64418 | 0.64418 | 0.0 | 87.55 Neigh | 0.0049655 | 0.0049655 | 0.0049655 | 0.0 | 0.67 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 2.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.06606 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682393 -408.68936 -408.68936 -60.747862 104.15412 -110.14647 -176.25123 -408.68936 0 682400 -408.68947 -408.68947 -9.9542354 -9.7200228 -35.188267 15.045584 -408.68947 0 682500 -408.68951 -408.68951 1.203011 2.2541733 -1.2081566 2.5630161 -408.68951 0 682600 -408.68951 -408.68951 0.016131302 0.4723275 -0.0308945 -0.39303909 -408.68951 0 682700 -408.68951 -408.68951 0.00017851104 -0.00032790562 0.0021971398 -0.001333701 -408.68951 0 682716 -408.68951 -408.68951 0.0010158864 -0.00073551105 -0.0030081294 0.0067912996 -408.68951 0 Loop time of 0.475192 on 1 procs for 323 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.689361908 -408.689511802 -408.689511802 Force two-norm initial, final = 0.20408 6.42154e-06 Force max component initial, final = 0.15075 5.80893e-06 Final line search alpha, max atom move = 1 5.80893e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38717 | 0.38717 | 0.38717 | 0.0 | 81.48 Neigh | 0.034089 | 0.034089 | 0.034089 | 0.0 | 7.17 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 2.95 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.03946 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 682716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682716 -408.71397 -408.71397 -92.420595 172.07543 -175.73985 -273.59737 -408.71397 0 682800 -408.71434 -408.71434 -38.589506 -61.990448 -17.444831 -36.33324 -408.71434 0 682900 -408.71435 -408.71435 -0.1586916 0.065135036 -0.39849474 -0.14271511 -408.71435 0 683000 -408.71435 -408.71435 -0.20098935 -0.17439644 -0.27799456 -0.15057705 -408.71435 0 683100 -408.71435 -408.71435 0.033450119 0.3053026 -0.0080699918 -0.19688225 -408.71435 0 683200 -408.71435 -408.71435 0.00010458264 -0.00035149015 3.4096573e-05 0.00063114149 -408.71435 0 683300 -408.71435 -408.71435 9.4677088e-06 4.7176688e-05 -6.1762693e-06 -1.2597292e-05 -408.71435 0 683400 -408.71435 -408.71435 2.0622613e-07 2.0828975e-07 2.247567e-07 1.8563195e-07 -408.71435 0 683403 -408.71435 -408.71435 -4.7304669e-07 -4.2705379e-08 -7.7043918e-07 -6.0599551e-07 -408.71435 0 Loop time of 0.987524 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.713972856 -408.714347149 -408.714347149 Force two-norm initial, final = 0.322924 8.60853e-10 Force max component initial, final = 0.234001 6.58944e-10 Final line search alpha, max atom move = 1 6.58944e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84039 | 0.84039 | 0.84039 | 0.0 | 85.10 Neigh | 0.031087 | 0.031087 | 0.031087 | 0.0 | 3.15 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 2.81 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.08729 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 683403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683403 -408.74577 -408.74577 -118.67163 232.14576 -240.48484 -347.67582 -408.74577 0 683500 -408.74638 -408.74638 15.685798 7.2871201 38.589754 1.1805198 -408.74638 0 683600 -408.74638 -408.74638 0.31080174 -0.52328365 0.50467221 0.95101666 -408.74638 0 683700 -408.74638 -408.74638 0.021645532 0.12654542 -0.20552591 0.14391708 -408.74638 0 683800 -408.74638 -408.74638 0.10867011 0.11378906 0.10918202 0.10303924 -408.74638 0 683873 -408.74638 -408.74638 -0.0026115099 -0.010303058 -0.0086263348 0.011094863 -408.74638 0 Loop time of 0.706405 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.745766032 -408.74638414 -408.74638414 Force two-norm initial, final = 0.422761 2.80137e-05 Force max component initial, final = 0.297337 9.48925e-06 Final line search alpha, max atom move = 1 9.48925e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58227 | 0.58227 | 0.58227 | 0.0 | 82.43 Neigh | 0.042092 | 0.042092 | 0.042092 | 0.0 | 5.96 Comm | 0.020872 | 0.020872 | 0.020872 | 0.0 | 2.95 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.06049 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683873 -408.78102 -408.78102 -129.31204 292.48042 -297.63687 -382.77967 -408.78102 0 683900 -408.78173 -408.78173 -3.5112215 -94.01404 22.945817 60.534558 -408.78173 0 684000 -408.78179 -408.78179 0.92729192 3.6832024 2.0663954 -2.967722 -408.78179 0 684100 -408.78179 -408.78179 -0.035900644 1.4074541 -1.0700152 -0.44514084 -408.78179 0 684200 -408.78179 -408.78179 0.10628032 0.13346722 -0.2458634 0.43123715 -408.78179 0 684300 -408.78179 -408.78179 -0.0073456455 0.021598694 -0.014705983 -0.028929647 -408.78179 0 684400 -408.78179 -408.78179 0.00044182389 0.00094393794 0.00023632435 0.00014520938 -408.78179 0 684500 -408.78179 -408.78179 -1.4468897e-06 3.747478e-05 -8.7069816e-05 4.5254367e-05 -408.78179 0 684600 -408.78179 -408.78179 2.0297919e-06 2.064044e-06 2.0407899e-06 1.9845417e-06 -408.78179 0 684649 -408.78179 -408.78179 6.1568482e-09 -7.4655938e-09 2.9276611e-09 2.3008477e-08 -408.78179 0 Loop time of 1.11784 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.7810174 -408.781791166 -408.781791166 Force two-norm initial, final = 0.494999 8.14457e-11 Force max component initial, final = 0.327328 1.96772e-11 Final line search alpha, max atom move = 1 1.96772e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96471 | 0.96471 | 0.96471 | 0.0 | 86.30 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 2.00 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 2.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.08 Other | | 0.0988 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 684649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684649 -408.81526 -408.81526 -123.76801 339.98625 -343.69082 -367.59945 -408.81526 0 684700 -408.81598 -408.81598 31.917398 26.113638 51.194211 18.444344 -408.81598 0 684800 -408.81601 -408.81601 0.97250655 1.0109098 1.0533197 0.85329017 -408.81601 0 684900 -408.81601 -408.81601 0.036363409 0.015541008 0.050205367 0.043343854 -408.81601 0 685000 -408.81601 -408.81601 0.036489945 0.067277353 -0.014490187 0.056682669 -408.81601 0 685090 -408.81601 -408.81601 0.00013326419 -0.00028793487 -0.0010608911 0.0017486185 -408.81601 0 Loop time of 0.629704 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.815258848 -408.816007995 -408.816007995 Force two-norm initial, final = 0.528682 1.77306e-06 Force max component initial, final = 0.314316 1.4953e-06 Final line search alpha, max atom move = 1 1.4953e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53105 | 0.53105 | 0.53105 | 0.0 | 84.33 Neigh | 0.025796 | 0.025796 | 0.025796 | 0.0 | 4.10 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.05419 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685090 -408.84277 -408.84277 -98.457625 371.7108 -374.35648 -292.7272 -408.84277 0 685100 -408.84318 -408.84318 69.037642 146.44474 4.2278887 56.440298 -408.84318 0 685200 -408.8433 -408.8433 0.72680062 0.76759658 0.69945142 0.71335384 -408.8433 0 685300 -408.8433 -408.8433 -0.89334963 -0.84506655 -0.78253235 -1.05245 -408.8433 0 685400 -408.8433 -408.8433 -0.0089612672 0.053046165 -0.0033197415 -0.076610225 -408.8433 0 685500 -408.8433 -408.8433 0.0050796645 0.023044015 -0.063907252 0.05610223 -408.8433 0 685600 -408.8433 -408.8433 0.00016318518 0.00020400174 0.00018993239 9.5621422e-05 -408.8433 0 685677 -408.8433 -408.8433 -2.0700195e-06 -2.0721775e-06 -2.2381865e-06 -1.8996943e-06 -408.8433 0 Loop time of 0.836797 on 1 procs for 587 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 = -408.842773495 -408.843298021 -408.843298021 Force two-norm initial, final = 0.521822 3.16915e-09 Force max component initial, final = 0.320064 1.91398e-09 Final line search alpha, max atom move = 1 1.91398e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72448 | 0.72448 | 0.72448 | 0.0 | 86.58 Neigh | 0.017403 | 0.017403 | 0.017403 | 0.0 | 2.08 Comm | 0.022559 | 0.022559 | 0.022559 | 0.0 | 2.70 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.09 Other | | 0.07147 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 685677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685677 -408.85674 -408.85674 -49.382011 384.29136 -386.13475 -146.30265 -408.85674 0 685700 -408.85695 -408.85695 3.6368308 3.4337539 5.4135796 2.0631589 -408.85695 0 685800 -408.85696 -408.85696 0.017074044 0.27367422 -0.84344188 0.62098979 -408.85696 0 685900 -408.85696 -408.85696 -0.35089108 -0.66927109 -0.52730029 0.14389814 -408.85696 0 686000 -408.85696 -408.85696 -0.28282874 -0.40482175 -0.45375864 0.010094162 -408.85696 0 686100 -408.85696 -408.85696 0.013996519 0.01404531 0.0051428716 0.022801376 -408.85696 0 686200 -408.85696 -408.85696 0.0046639441 0.0092779985 0.00094079238 0.0037730413 -408.85696 0 686300 -408.85696 -408.85696 0.00040709265 0.00047762528 0.00032368658 0.00041996608 -408.85696 0 686323 -408.85696 -408.85696 -1.9412613e-05 0.00011033969 -0.00017845193 9.8743929e-06 -408.85696 0 Loop time of 0.905754 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.856744253 -408.856960555 -408.856960555 Force two-norm initial, final = 0.483831 1.8781e-07 Force max component initial, final = 0.330111 1.52603e-07 Final line search alpha, max atom move = 1 1.52603e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78737 | 0.78737 | 0.78737 | 0.0 | 86.93 Neigh | 0.011247 | 0.011247 | 0.011247 | 0.0 | 1.24 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 2.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.09 Other | | 0.0815 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 686323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686323 -408.8503 -408.8503 24.186746 374.77001 -374.39909 72.189322 -408.8503 0 686400 -408.85043 -408.85043 2.9470848 3.202737 0.75745001 4.8810675 -408.85043 0 686500 -408.85043 -408.85043 0.0081106427 -0.03778769 -0.12027403 0.18239365 -408.85043 0 686600 -408.85043 -408.85043 -0.00032202754 3.7486855e-06 -0.00079322725 -0.00017660405 -408.85043 0 686672 -408.85043 -408.85043 -1.4595514e-06 1.6649777e-05 2.7355271e-05 -4.8383702e-05 -408.85043 0 Loop time of 0.510084 on 1 procs for 349 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 = -408.850301232 -408.850431097 -408.850431097 Force two-norm initial, final = 0.457476 9.71435e-08 Force max component initial, final = 0.320384 4.13615e-08 Final line search alpha, max atom move = 1 4.13615e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44164 | 0.44164 | 0.44164 | 0.0 | 86.58 Neigh | 0.0078166 | 0.0078166 | 0.0078166 | 0.0 | 1.53 Comm | 0.013857 | 0.013857 | 0.013857 | 0.0 | 2.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.09 Other | | 0.04626 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 686672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686672 -408.81868 -408.81868 115.40311 337.63715 -338.32012 346.8923 -408.81868 0 686700 -408.81929 -408.81929 0.040751748 -3.0900145 0.25420218 2.9580676 -408.81929 0 686800 -408.81933 -408.81933 0.017334611 -0.15618821 -0.098288186 0.30648022 -408.81933 0 686900 -408.81933 -408.81933 -0.58483152 -0.20936819 -0.68002442 -0.86510193 -408.81933 0 687000 -408.81933 -408.81933 -0.010370729 -0.054634931 -0.089281688 0.11280443 -408.81933 0 687089 -408.81933 -408.81933 -0.0037216132 0.0094459199 0.01167534 -0.0322861 -408.81933 0 Loop time of 0.564511 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.818679775 -408.819331731 -408.819331731 Force two-norm initial, final = 0.513479 5.49386e-05 Force max component initial, final = 0.296556 2.75986e-05 Final line search alpha, max atom move = 1 2.75986e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48525 | 0.48525 | 0.48525 | 0.0 | 85.96 Neigh | 0.014216 | 0.014216 | 0.014216 | 0.0 | 2.52 Comm | 0.015497 | 0.015497 | 0.015497 | 0.0 | 2.75 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.04897 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687089 -408.76145 -408.76145 208.77029 274.30228 -284.62676 636.63536 -408.76145 0 687100 -408.76306 -408.76306 -29.724024 -22.097543 -18.064974 -49.009556 -408.76306 0 687200 -408.76341 -408.76341 -1.5342299 1.0614489 -3.0352311 -2.6289074 -408.76341 0 687300 -408.76341 -408.76341 0.10397854 0.017876474 -0.16510403 0.45916316 -408.76341 0 687400 -408.76341 -408.76341 -0.0028301124 -0.001327219 -0.006161366 -0.0010017521 -408.76341 0 687500 -408.76341 -408.76341 0.00010931627 5.7443794e-05 0.00016524934 0.00010525568 -408.76341 0 687600 -408.76341 -408.76341 -3.676187e-08 -6.1658705e-08 -4.5010028e-08 -3.6168766e-09 -408.76341 0 687645 -408.76341 -408.76341 -9.8283026e-09 -1.1805393e-08 -1.1127611e-08 -6.5519035e-09 -408.76341 0 Loop time of 0.839284 on 1 procs for 556 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 = -408.761452178 -408.76341132 -408.76341132 Force two-norm initial, final = 0.663655 1.53398e-11 Force max component initial, final = 0.544301 1.00936e-11 Final line search alpha, max atom move = 1 1.00936e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 84.56 Neigh | 0.036913 | 0.036913 | 0.036913 | 0.0 | 4.40 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 2.76 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.08 Other | | 0.06867 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 687645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687645 -408.68109 -408.68109 299.0022 196.62587 -218.1222 918.50294 -408.68109 0 687700 -408.68483 -408.68483 4.0394116 9.6951886 -0.74267404 3.1657203 -408.68483 0 687800 -408.68497 -408.68497 -0.70402186 9.400958 -3.999915 -7.5131086 -408.68497 0 687900 -408.68497 -408.68497 -0.80912312 -0.29600545 -1.3463037 -0.78506025 -408.68497 0 688000 -408.68497 -408.68497 0.032780936 0.26048349 0.029435931 -0.19157661 -408.68497 0 688100 -408.68497 -408.68497 -0.10552948 0.022374365 -0.29864229 -0.040320519 -408.68497 0 688200 -408.68497 -408.68497 -0.034364192 -0.032288986 -0.045226321 -0.02557727 -408.68497 0 688300 -408.68497 -408.68497 -0.0083480377 -0.0080825523 -0.0074221179 -0.0095394428 -408.68497 0 688313 -408.68497 -408.68497 0.0032853895 0.0027834062 0.0023394073 0.0047333549 -408.68497 0 Loop time of 1.01177 on 1 procs for 668 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 = -408.681094819 -408.68497134 -408.68497134 Force two-norm initial, final = 0.861003 9.74694e-06 Force max component initial, final = 0.785405 4.04657e-06 Final line search alpha, max atom move = 1 4.04657e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82653 | 0.82653 | 0.82653 | 0.0 | 81.69 Neigh | 0.070771 | 0.070771 | 0.070771 | 0.0 | 6.99 Comm | 0.028843 | 0.028843 | 0.028843 | 0.0 | 2.85 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.0846 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 688313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688313 -408.58387 -408.58387 371.52772 113.98273 -149.62165 1150.2221 -408.58387 0 688400 -408.58968 -408.58968 -3.0497697 -3.1681223 -5.7302039 -0.25098281 -408.58968 0 688500 -408.58972 -408.58972 -1.4425263 -2.9877493 -0.76614527 -0.57368435 -408.58972 0 688600 -408.58972 -408.58972 -0.22142382 -0.60336242 -0.44624277 0.38533373 -408.58972 0 688700 -408.58972 -408.58972 -3.0918625 -3.1740017 -2.3144799 -3.7871057 -408.58972 0 688800 -408.58972 -408.58972 -0.10855832 -0.10629762 -0.14756667 -0.071810665 -408.58972 0 688900 -408.58972 -408.58972 0.023613405 0.028365035 0.029046104 0.013429075 -408.58972 0 689000 -408.58972 -408.58972 -0.0093705819 -0.014915891 -0.011137206 -0.0020586478 -408.58972 0 689100 -408.58972 -408.58972 -2.6212025e-07 -1.0675003e-05 9.1960226e-06 6.9261941e-07 -408.58972 0 689163 -408.58972 -408.58972 8.6610755e-09 -4.6489116e-09 1.090582e-08 1.9726318e-08 -408.58972 0 Loop time of 1.18882 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.583868589 -408.589722111 -408.589722111 Force two-norm initial, final = 1.04305 3.15572e-11 Force max component initial, final = 0.983764 1.68674e-11 Final line search alpha, max atom move = 1 1.68674e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 85.11 Neigh | 0.037427 | 0.037427 | 0.037427 | 0.0 | 3.15 Comm | 0.033902 | 0.033902 | 0.033902 | 0.0 | 2.85 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.08 Other | | 0.1046 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689163 -408.47741 -408.47741 419.19292 37.548909 -87.541093 1307.5709 -408.47741 0 689164 -408.47741 -408.47741 419.19292 37.548909 -87.541093 1307.5709 -408.47741 0 Loop time of 0.0314071 on 1 procs for 1 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.477406013 -408.477406013 -408.477406013 Force two-norm initial, final = 1.17336 1.17336 Force max component initial, final = 1.11866 1.11866 Final line search alpha, max atom move = 8.52515e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026624 | 0.026624 | 0.026624 | 0.0 | 84.77 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 3.39 Comm | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002778 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 689164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689164 -408.34455 -408.34455 911.09863 5.4791857 -130.92568 2858.7424 -408.34455 0 689191 -408.37359 -408.37359 -70.70378 -82.677839 -139.43544 10.001938 -408.37359 0 Loop time of 0.074903 on 1 procs for 27 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.344550045 -408.373588229 -408.373588229 Force two-norm initial, final = 2.56159 0.160929 Force max component initial, final = 2.44573 0.119386 Final line search alpha, max atom move = 3.74444e-07 4.47034e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052427 | 0.052427 | 0.052427 | 0.0 | 69.99 Neigh | 0.014634 | 0.014634 | 0.014634 | 0.0 | 19.54 Comm | 0.0025828 | 0.0025828 | 0.0025828 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.07 Other | | 0.005208 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689191 -408.2574 -408.2574 378.78582 -150.98761 -136.83563 1424.1807 -408.2574 0 689200 -408.26404 -408.26404 -230.66042 -590.56129 -429.12807 327.70809 -408.26404 0 689300 -408.26989 -408.26989 -70.810795 -107.7094 -7.8492486 -96.873738 -408.26989 0 689400 -408.27016 -408.27016 -2.1463123 1.4262692 -0.12521627 -7.7399898 -408.27016 0 689500 -408.27017 -408.27017 -0.0026893661 0.14180805 0.085926794 -0.23580294 -408.27017 0 689600 -408.27017 -408.27017 -0.032383499 0.074739666 0.20995987 -0.38185003 -408.27017 0 689700 -408.27017 -408.27017 0.02372734 0.0051063091 0.0041201297 0.061955581 -408.27017 0 689800 -408.27017 -408.27017 -0.018991149 -0.018400628 -0.039257431 0.00068461203 -408.27017 0 689900 -408.27017 -408.27017 -0.099806615 -0.074860234 -0.1210213 -0.10353831 -408.27017 0 690000 -408.27017 -408.27017 -4.4164658e-05 -6.763656e-05 -2.0671365e-05 -4.4186049e-05 -408.27017 0 690013 -408.27017 -408.27017 -6.9924303e-08 2.2065769e-06 -2.427408e-06 1.1058196e-08 -408.27017 0 Loop time of 1.50408 on 1 procs for 822 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 = -408.257397025 -408.270172053 -408.270172053 Force two-norm initial, final = 1.27643 6.26991e-09 Force max component initial, final = 1.21935 2.07903e-09 Final line search alpha, max atom move = 1 2.07903e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 77.21 Neigh | 0.12225 | 0.12225 | 0.12225 | 0.0 | 8.13 Comm | 0.061418 | 0.061418 | 0.061418 | 0.0 | 4.08 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.158 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 139 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 : 690013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690013 -408.16518 -408.16518 415.98904 -95.763494 26.47637 1317.2543 -408.16518 0 690100 -408.17212 -408.17212 18.23813 12.870738 31.158502 10.685151 -408.17212 0 690200 -408.17216 -408.17216 -0.66764012 -0.64520052 -0.18328208 -1.1744378 -408.17216 0 690300 -408.17216 -408.17216 -0.76332409 0.0042157784 -1.23532 -1.0588681 -408.17216 0 690400 -408.17216 -408.17216 -0.0056155417 -0.012494772 0.048274494 -0.052626346 -408.17216 0 690500 -408.17216 -408.17216 0.011214076 -0.0039111964 0.035380303 0.0021731218 -408.17216 0 690600 -408.17216 -408.17216 -0.00021750783 0.0013834392 0.0026026625 -0.0046386252 -408.17216 0 690700 -408.17216 -408.17216 -0.0017327017 -0.0020118907 -0.0015720178 -0.0016141967 -408.17216 0 690800 -408.17216 -408.17216 4.8016232e-08 3.6179643e-08 5.6285674e-08 5.1583379e-08 -408.17216 0 690867 -408.17216 -408.17216 2.6567396e-09 6.333077e-09 -1.7651782e-09 3.4023201e-09 -408.17216 0 Loop time of 1.22003 on 1 procs for 854 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 = -408.165176149 -408.172156755 -408.172156755 Force two-norm initial, final = 1.17925 6.54491e-12 Force max component initial, final = 1.12819 5.42724e-12 Final line search alpha, max atom move = 1 5.42724e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 84.11 Neigh | 0.047801 | 0.047801 | 0.047801 | 0.0 | 3.92 Comm | 0.031366 | 0.031366 | 0.031366 | 0.0 | 2.57 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.1136 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 690867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690867 -408.17222 -408.17222 -0.24955535 -0.078829506 0.12835096 -0.7981875 -408.17222 0 690900 -408.17222 -408.17222 0.042398213 0.01707434 0.010916854 0.099203445 -408.17222 0 691000 -408.17222 -408.17222 2.8850629e-05 -2.2668636e-05 7.1505712e-05 3.771481e-05 -408.17222 0 691100 -408.17222 -408.17222 1.1849432e-08 5.436503e-08 7.1870134e-08 -9.0686866e-08 -408.17222 0 691170 -408.17222 -408.17222 5.8728807e-09 3.8383309e-09 -1.3077325e-08 2.6857636e-08 -408.17222 0 Loop time of 0.645643 on 1 procs for 303 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 = -408.172218676 -408.172218679 -408.172218679 Force two-norm initial, final = 0.000723881 2.59408e-11 Force max component initial, final = 0.000683884 2.30115e-11 Final line search alpha, max atom move = 1 2.30115e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58223 | 0.58223 | 0.58223 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089924 | 0.0089924 | 0.0089924 | 0.0 | 1.39 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.04 Other | | 0.05406 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 691170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691170 -408.07838 -408.07838 378.96046 -108.7184 38.364873 1207.2349 -408.07838 0 691200 -408.08379 -408.08379 -37.407411 65.828615 -6.3846751 -171.66617 -408.08379 0 691300 -408.08418 -408.08418 28.296198 20.522214 34.539339 29.827042 -408.08418 0 691400 -408.08419 -408.08419 1.4397674 -0.41022234 2.5675987 2.1619258 -408.08419 0 691500 -408.08419 -408.08419 0.022431926 0.051099049 0.010308334 0.0058883936 -408.08419 0 691600 -408.08419 -408.08419 0.0076310029 0.012696103 0.013562756 -0.0033658506 -408.08419 0 691700 -408.08419 -408.08419 8.985879e-07 2.6502417e-06 3.0582072e-06 -3.0126852e-06 -408.08419 0 691732 -408.08419 -408.08419 -1.5654828e-07 -1.1591222e-05 -9.4271979e-06 2.0548775e-05 -408.08419 0 Loop time of 0.729349 on 1 procs for 562 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 = -408.078384877 -408.084192658 -408.084192658 Force two-norm initial, final = 1.08167 2.57182e-08 Force max component initial, final = 1.03435 1.76039e-08 Final line search alpha, max atom move = 1 1.76039e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62016 | 0.62016 | 0.62016 | 0.0 | 85.03 Neigh | 0.035849 | 0.035849 | 0.035849 | 0.0 | 4.92 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 2.66 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.07 Other | | 0.05322 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 691732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691732 -408.00293 -408.00293 334.94168 -105.49887 44.307784 1066.0161 -408.00293 0 691739 -408.00595 -408.00595 -0.71025287 50.298961 -118.89767 66.467953 -408.00595 0 Loop time of 0.03053 on 1 procs for 7 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.002933407 -408.005946926 -408.005946926 Force two-norm initial, final = 0.955607 0.176689 Force max component initial, final = 0.91369 0.101929 Final line search alpha, max atom move = 3.74251e-07 3.8147e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025392 | 0.025392 | 0.025392 | 0.0 | 83.17 Neigh | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 5.94 Comm | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002432 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 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 : 691739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691739 -407.9366 -407.9366 290.2301 -46.43805 -70.71322 987.84156 -407.9366 0 691800 -407.94211 -407.94211 -184.90951 -120.23819 -248.8824 -185.60793 -407.94211 0 691900 -407.9424 -407.9424 2.0231793 2.1848169 1.8907039 1.9940172 -407.9424 0 692000 -407.94241 -407.94241 -1.0310418 -1.478541 -0.42682172 -1.1877625 -407.94241 0 692100 -407.94241 -407.94241 -0.0027139479 -0.081144146 0.50484371 -0.43184141 -407.94241 0 692200 -407.94241 -407.94241 0.0044249169 0.01674515 0.023290502 -0.026760901 -407.94241 0 692300 -407.94241 -407.94241 -4.9016413e-05 -0.00049607438 0.00062511487 -0.00027608972 -407.94241 0 692400 -407.94241 -407.94241 -0.00012625304 0.00038615719 0.00029493707 -0.0010598534 -407.94241 0 692432 -407.94241 -407.94241 -6.8765467e-05 -0.000111409 -7.6618187e-05 -1.8269214e-05 -407.94241 0 Loop time of 0.848577 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.936598772 -407.942407006 -407.942407006 Force two-norm initial, final = 0.871463 1.18022e-07 Force max component initial, final = 0.846964 9.55543e-08 Final line search alpha, max atom move = 1 9.55543e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71143 | 0.71143 | 0.71143 | 0.0 | 83.84 Neigh | 0.042877 | 0.042877 | 0.042877 | 0.0 | 5.05 Comm | 0.024604 | 0.024604 | 0.024604 | 0.0 | 2.90 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.08 Other | | 0.0688 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 692432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692432 -407.88897 -407.88897 227.16545 -85.372288 38.594218 728.27442 -407.88897 0 692439 -407.89036 -407.89036 -5.2863052 38.374014 -103.72633 49.493404 -407.89036 0 Loop time of 0.0319428 on 1 procs for 7 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.888973174 -407.890364542 -407.890364542 Force two-norm initial, final = 0.653771 0.135543 Force max component initial, final = 0.6246 0.088972 Final line search alpha, max atom move = 4.28752e-07 3.8147e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026479 | 0.026479 | 0.026479 | 0.0 | 82.89 Neigh | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 5.80 Comm | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002646 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 692439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692439 -407.84984 -407.84984 169.38004 -29.047178 -72.574706 609.762 -407.84984 0 692441 -407.84989 -407.84989 29.964447 -106.03594 -139.59193 335.52121 -407.84989 0 Loop time of 0.0272419 on 1 procs for 2 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.849836181 -407.849889542 -407.849889542 Force two-norm initial, final = 0.539751 0.344311 Force max component initial, final = 0.523083 0.28782 Final line search alpha, max atom move = 6.62687e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021778 | 0.021778 | 0.021778 | 0.0 | 79.94 Neigh | 0.0025914 | 0.0025914 | 0.0025914 | 0.0 | 9.51 Comm | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.002008 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 692441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692441 -407.82111 -407.82111 154.20401 -155.37259 -117.17843 735.16305 -407.82111 0 692500 -407.82548 -407.82548 -30.553685 -93.23332 19.543017 -17.970753 -407.82548 0 692600 -407.82575 -407.82575 0.7246434 17.522251 2.5264539 -17.874775 -407.82575 0 692700 -407.82576 -407.82576 3.2273707 0.014966349 5.3015554 4.3655903 -407.82576 0 692800 -407.82576 -407.82576 0.29444244 0.90777539 -0.41490981 0.39046173 -407.82576 0 692900 -407.82576 -407.82576 -0.0027296343 -0.0029973631 0.00055107693 -0.0057426168 -407.82576 0 693000 -407.82576 -407.82576 0.001522417 0.00040500043 -0.00086747275 0.0050297232 -407.82576 0 693100 -407.82576 -407.82576 -0.0018111435 -0.004021454 -0.0016691933 0.00025721682 -407.82576 0 693195 -407.82576 -407.82576 1.4866109e-06 6.1258763e-05 1.6021849e-05 -7.2820779e-05 -407.82576 0 Loop time of 0.986823 on 1 procs for 754 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.821106267 -407.825760412 -407.825760412 Force two-norm initial, final = 0.681091 8.74913e-08 Force max component initial, final = 0.630721 6.24715e-08 Final line search alpha, max atom move = 1 6.24715e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80701 | 0.80701 | 0.80701 | 0.0 | 81.78 Neigh | 0.053518 | 0.053518 | 0.053518 | 0.0 | 5.42 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.68 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.07 Other | | 0.09895 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693195 -407.81258 -407.81258 57.727264 -22.499879 10.744855 184.93682 -407.81258 0 693200 -407.81267 -407.81267 -113.88706 -102.15282 -157.52158 -81.986795 -407.81267 0 693300 -407.81272 -407.81272 0.42858209 -0.10119544 -1.3231389 2.7100806 -407.81272 0 693400 -407.81272 -407.81272 0.12097478 0.9640917 0.24158666 -0.84275401 -407.81272 0 693500 -407.81272 -407.81272 0.0047420364 -0.095513242 -0.15634553 0.26608488 -407.81272 0 693600 -407.81272 -407.81272 -0.054997363 -0.034596754 -0.079087521 -0.051307816 -407.81272 0 693700 -407.81272 -407.81272 -2.2080909e-05 -0.002247078 0.0010728406 0.0011079947 -407.81272 0 693800 -407.81272 -407.81272 -1.5384686e-07 -1.8543481e-07 1.869442e-07 -4.6304998e-07 -407.81272 0 693864 -407.81272 -407.81272 1.2752882e-07 1.1366672e-08 1.2714949e-07 2.4407028e-07 -407.81272 0 Loop time of 1.39044 on 1 procs for 669 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 = -407.812584301 -407.812723801 -407.812723801 Force two-norm initial, final = 0.166031 2.42087e-10 Force max component initial, final = 0.158698 2.09439e-10 Final line search alpha, max atom move = 1 2.09439e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2057 | 1.2057 | 1.2057 | 0.0 | 86.71 Neigh | 0.050764 | 0.050764 | 0.050764 | 0.0 | 3.65 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 1.61 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.1107 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 693864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693864 -407.81231 -407.81231 1.8396766 -0.028772841 -0.34120615 5.8890087 -407.81231 0 693900 -407.81231 -407.81231 0.0090762243 -0.14829409 -0.086781899 0.26230467 -407.81231 0 694000 -407.81231 -407.81231 0.00022266866 -0.0034675825 0.0012490915 0.002886497 -407.81231 0 694081 -407.81231 -407.81231 -0.00085706081 -0.00084541496 -0.0018302334 0.00010446588 -407.81231 0 Loop time of 0.265769 on 1 procs for 217 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 = -407.812305589 -407.812305732 -407.812305732 Force two-norm initial, final = 0.00525071 1.89887e-06 Force max component initial, final = 0.0050538 1.57066e-06 Final line search alpha, max atom move = 1 1.57066e-06 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23649 | 0.23649 | 0.23649 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073802 | 0.0073802 | 0.0073802 | 0.0 | 2.78 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.09 Other | | 0.02163 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694081 -407.82438 -407.82438 -53.166528 21.849773 -11.324145 -170.02521 -407.82438 0 694100 -407.82449 -407.82449 -8.9721996 -14.707418 -2.9804439 -9.2287367 -407.82449 0 694200 -407.8245 -407.8245 -2.4075878 -3.4470576 -4.1310235 0.35531781 -407.8245 0 694300 -407.8245 -407.8245 -1.0885907 -1.9303833 -1.6119181 0.27652944 -407.8245 0 694400 -407.8245 -407.8245 -0.84625416 -0.93264694 -1.8905502 0.28443468 -407.8245 0 694500 -407.8245 -407.8245 0.005629624 -0.11406551 -0.21845995 0.34941434 -407.8245 0 694600 -407.8245 -407.8245 -0.14019781 -0.45506091 0.02342522 0.011042261 -407.8245 0 694700 -407.8245 -407.8245 -0.15821393 -0.13906712 -0.021365393 -0.31420929 -407.8245 0 694800 -407.8245 -407.8245 -0.025983979 0.098873078 -0.12941858 -0.047406434 -407.8245 0 694900 -407.8245 -407.8245 -4.7046098e-05 -0.00037065578 0.00015353916 7.5978324e-05 -407.8245 0 695000 -407.8245 -407.8245 -2.1404186e-07 -1.7756717e-06 -7.8082757e-07 1.9143737e-06 -407.8245 0 695065 -407.8245 -407.8245 -5.3135211e-09 -4.325178e-09 -5.9663472e-09 -5.6490383e-09 -407.8245 0 Loop time of 1.32757 on 1 procs for 984 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 = -407.824381392 -407.824502105 -407.824502105 Force two-norm initial, final = 0.152824 1.09375e-11 Force max component initial, final = 0.145912 5.11992e-12 Final line search alpha, max atom move = 1 5.11992e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 87.49 Neigh | 0.011734 | 0.011734 | 0.011734 | 0.0 | 0.88 Comm | 0.033645 | 0.033645 | 0.033645 | 0.0 | 2.53 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.08 Other | | 0.1194 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 695065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695065 -407.84887 -407.84887 -107.02683 42.474395 -21.671818 -341.88307 -407.84887 0 695100 -407.84951 -407.84951 -0.71854497 -18.783949 12.393323 4.2349905 -407.84951 0 695200 -407.84994 -407.84994 0.60367473 3.5380394 -2.4063078 0.67929256 -407.84994 0 695300 -407.84994 -407.84994 -0.23446894 0.77456607 -2.5759094 1.0979365 -407.84994 0 695400 -407.84994 -407.84994 1.1393431 2.1539328 0.49148759 0.77260875 -407.84994 0 695500 -407.84994 -407.84994 0.021027248 0.015152392 0.058005298 -0.010075947 -407.84994 0 695600 -407.84994 -407.84994 -0.0019798652 -0.007638501 0.0021682607 -0.00046935538 -407.84994 0 695700 -407.84994 -407.84994 4.2444662e-05 -0.009586681 0.0052290626 0.0044849524 -407.84994 0 695800 -407.84994 -407.84994 -5.6294596e-06 0.00023773649 0.00025485427 -0.00050947915 -407.84994 0 695900 -407.84994 -407.84994 -2.5540273e-08 -3.6685726e-08 -6.4470753e-08 2.453566e-08 -407.84994 0 695963 -407.84994 -407.84994 2.3408438e-08 2.083065e-08 2.1234132e-08 2.8160531e-08 -407.84994 0 Loop time of 1.87016 on 1 procs for 898 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 = -407.848867135 -407.84994095 -407.84994095 Force two-norm initial, final = 0.307107 3.57469e-11 Force max component initial, final = 0.293378 2.41658e-11 Final line search alpha, max atom move = 1 2.41658e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6151 | 1.6151 | 1.6151 | 0.0 | 86.36 Neigh | 0.055682 | 0.055682 | 0.055682 | 0.0 | 2.98 Comm | 0.075294 | 0.075294 | 0.075294 | 0.0 | 4.03 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.05 Other | | 0.1229 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 695963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695963 -407.88647 -407.88647 -159.6019 61.204062 -30.824273 -509.18548 -407.88647 0 696000 -407.88753 -407.88753 -80.991414 -123.60937 -65.025789 -54.339085 -407.88753 0 696100 -407.88758 -407.88758 1.5031157 1.7317943 1.5347188 1.2428338 -407.88758 0 696200 -407.88758 -407.88758 0.041336112 0.3529505 -0.024974457 -0.20396771 -407.88758 0 696300 -407.88758 -407.88758 0.027309252 0.010207408 0.1051547 -0.033434355 -407.88758 0 696318 -407.88758 -407.88758 0.020893984 0.019294917 0.023670523 0.019716512 -407.88758 0 Loop time of 0.722446 on 1 procs for 355 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 = -407.886468337 -407.887579438 -407.887579438 Force two-norm initial, final = 0.457151 7.53847e-05 Force max component initial, final = 0.43689 2.03066e-05 Final line search alpha, max atom move = 1 2.03066e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57119 | 0.57119 | 0.57119 | 0.0 | 79.06 Neigh | 0.061491 | 0.061491 | 0.061491 | 0.0 | 8.51 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 3.48 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.05 Other | | 0.06422 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 696318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696318 -407.9369 -407.9369 -215.20766 69.02435 -38.62187 -676.02547 -407.9369 0 696400 -407.93885 -407.93885 2.2821009 -2.2834182 9.1926268 -0.062905972 -407.93885 0 696500 -407.93887 -407.93887 0.29693388 -1.0658267 -0.30903102 2.2656593 -407.93887 0 696600 -407.93887 -407.93887 0.97667346 0.30544266 1.3890847 1.2354931 -407.93887 0 696700 -407.93887 -407.93887 -0.24026433 -0.66461111 -0.061534171 0.0053522945 -407.93887 0 696800 -407.93887 -407.93887 -0.0014333047 -0.0037345206 -0.0053261062 0.0047607126 -407.93887 0 696868 -407.93887 -407.93887 -0.0033094736 -0.0033184485 -0.0040450395 -0.0025649329 -407.93887 0 Loop time of 0.668083 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.936896559 -407.938866782 -407.938866782 Force two-norm initial, final = 0.605541 5.03776e-06 Force max component initial, final = 0.579937 3.46937e-06 Final line search alpha, max atom move = 1 3.46937e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56195 | 0.56195 | 0.56195 | 0.0 | 84.11 Neigh | 0.032391 | 0.032391 | 0.032391 | 0.0 | 4.85 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.86 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.05398 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 696868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696868 -407.99919 -407.99919 -258.57829 87.812181 -42.710399 -820.83664 -407.99919 0 696900 -408.00197 -408.00197 -20.587123 8.8603717 -78.934792 8.3130518 -408.00197 0 697000 -408.00216 -408.00216 -0.90465264 -1.3763879 -0.82372387 -0.51384618 -408.00216 0 697100 -408.00217 -408.00217 1.3026077 0.78516251 1.5498401 1.5728206 -408.00217 0 697200 -408.00217 -408.00217 0.0038816437 0.003386154 0.0062083809 0.0020503961 -408.00217 0 697300 -408.00217 -408.00217 4.3448151e-06 6.6521185e-06 6.6245652e-06 -2.4223838e-07 -408.00217 0 697390 -408.00217 -408.00217 -1.9426725e-08 9.6933513e-08 -1.6397397e-07 8.7602824e-09 -408.00217 0 Loop time of 0.832882 on 1 procs for 522 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 = -407.999190553 -408.002166218 -408.002166218 Force two-norm initial, final = 0.735961 1.65126e-10 Force max component initial, final = 0.703997 1.40599e-10 Final line search alpha, max atom move = 1 1.40599e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71512 | 0.71512 | 0.71512 | 0.0 | 85.86 Neigh | 0.035657 | 0.035657 | 0.035657 | 0.0 | 4.28 Comm | 0.030678 | 0.030678 | 0.030678 | 0.0 | 3.68 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.05079 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 697390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697390 -408.07416 -408.07416 -305.21267 86.95463 -43.669882 -958.92275 -408.07416 0 697400 -408.07716 -408.07716 117.69323 274.31659 412.09145 -333.32834 -408.07716 0 697500 -408.07829 -408.07829 2.6358717 4.2010009 0.51025458 3.1963598 -408.07829 0 697600 -408.0783 -408.0783 -0.70694162 -0.13260164 -2.8146556 0.82643238 -408.0783 0 697700 -408.0783 -408.0783 -0.74301772 -1.6607876 -0.093255022 -0.47501052 -408.0783 0 697800 -408.0783 -408.0783 -0.16900792 -0.15806621 -0.14783338 -0.20112416 -408.0783 0 697900 -408.0783 -408.0783 0.012847224 0.025506484 0.015012161 -0.001976972 -408.0783 0 698000 -408.0783 -408.0783 -0.00021418174 -1.2744522e-05 -0.00048557981 -0.00014422088 -408.0783 0 698017 -408.0783 -408.0783 0.0002305751 -0.00034309944 0.000968017 6.6807755e-05 -408.0783 0 Loop time of 0.767124 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 = -408.074164704 -408.078296073 -408.078296073 Force two-norm initial, final = 0.8586 8.92473e-07 Force max component initial, final = 0.822192 8.29753e-07 Final line search alpha, max atom move = 1 8.29753e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64805 | 0.64805 | 0.64805 | 0.0 | 84.48 Neigh | 0.034401 | 0.034401 | 0.034401 | 0.0 | 4.48 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 2.83 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.08 Other | | 0.06216 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 698017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698017 -408.16029 -408.16029 -341.11166 91.470414 -38.793545 -1076.0118 -408.16029 0 698100 -408.16548 -408.16548 4.0925218 -3.9811291 -2.2829044 18.541599 -408.16548 0 698200 -408.16558 -408.16558 -1.9316536 -3.4280489 3.1072552 -5.474167 -408.16558 0 698300 -408.16558 -408.16558 -2.2549421 -4.5202293 -1.0337572 -1.2108397 -408.16558 0 698400 -408.16559 -408.16559 0.031814027 -1.3644598 -0.91452222 2.3744241 -408.16559 0 698500 -408.16559 -408.16559 0.0029229506 0.02700191 -0.0026618373 -0.015571221 -408.16559 0 698593 -408.16559 -408.16559 0.00014269484 0.0018615557 0.00010737688 -0.0015408481 -408.16559 0 Loop time of 0.870735 on 1 procs for 576 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 = -408.16028727 -408.165585177 -408.165585177 Force two-norm initial, final = 0.963129 2.87491e-06 Force max component initial, final = 0.92228 1.59474e-06 Final line search alpha, max atom move = 1 1.59474e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71605 | 0.71605 | 0.71605 | 0.0 | 82.23 Neigh | 0.045572 | 0.045572 | 0.045572 | 0.0 | 5.23 Comm | 0.020531 | 0.020531 | 0.020531 | 0.0 | 2.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.06 Other | | 0.08792 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 698593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698593 -408.25663 -408.25663 -372.41995 79.24906 -29.279113 -1167.2298 -408.25663 0 698600 -408.26107 -408.26107 -47.381117 -40.281131 -90.373477 -11.488743 -408.26107 0 698700 -408.26297 -408.26297 -12.172668 -24.528024 -17.759018 5.7690381 -408.26297 0 698800 -408.26299 -408.26299 -0.61103895 1.2974717 -1.0458071 -2.0847814 -408.26299 0 698900 -408.26299 -408.26299 -0.27285617 -1.1801726 -0.31078663 0.67239075 -408.26299 0 699000 -408.26299 -408.26299 0.51718727 0.58761263 0.47071894 0.49323024 -408.26299 0 699100 -408.26299 -408.26299 0.00012237945 0.0019055755 -0.0010581673 -0.00048026985 -408.26299 0 699200 -408.26299 -408.26299 -9.0389981e-06 -8.2271337e-05 3.3824197e-05 2.1330146e-05 -408.26299 0 699300 -408.26299 -408.26299 -8.3024252e-09 -8.5835932e-09 -5.0709336e-08 3.4385653e-08 -408.26299 0 699343 -408.26299 -408.26299 1.3468748e-07 -3.1104386e-07 5.2432599e-07 1.907803e-07 -408.26299 0 Loop time of 0.971391 on 1 procs for 750 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 = -408.256634989 -408.262989375 -408.262989375 Force two-norm initial, final = 1.04383 6.52772e-10 Force max component initial, final = 1.0001 4.49099e-10 Final line search alpha, max atom move = 1 4.49099e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81586 | 0.81586 | 0.81586 | 0.0 | 83.99 Neigh | 0.054778 | 0.054778 | 0.054778 | 0.0 | 5.64 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 2.72 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.07343 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 699343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699343 -408.36054 -408.36054 -391.35647 55.950103 -8.9432108 -1221.0763 -408.36054 0 699400 -408.36742 -408.36742 6.4472134 11.481761 11.650939 -3.7910595 -408.36742 0 699500 -408.36763 -408.36763 -2.832237 -1.5464349 -3.5354903 -3.414786 -408.36763 0 699600 -408.36763 -408.36763 0.27033423 -1.0974179 -0.090932254 1.9993528 -408.36763 0 699700 -408.36763 -408.36763 -1.9580881 -1.2023785 -2.5353427 -2.1365432 -408.36763 0 699800 -408.36763 -408.36763 -0.022496129 -0.061808431 -0.0054609275 -0.00021902972 -408.36763 0 699884 -408.36763 -408.36763 -0.00020972863 -0.00045677563 -0.00011686672 -5.5543551e-05 -408.36763 0 Loop time of 0.845773 on 1 procs for 541 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 = -408.36053884 -408.367629746 -408.367629746 Force two-norm initial, final = 1.09122 4.35016e-07 Force max component initial, final = 1.04584 3.90989e-07 Final line search alpha, max atom move = 1 3.90989e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72142 | 0.72142 | 0.72142 | 0.0 | 85.30 Neigh | 0.049626 | 0.049626 | 0.049626 | 0.0 | 5.87 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 2.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.07 Other | | 0.05467 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 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 : 699884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699884 -408.4679 -408.4679 -393.83764 19.496172 24.91184 -1225.9209 -408.4679 0 699900 -408.47421 -408.47421 2.2525307 -69.583492 26.355994 49.985089 -408.47421 0 700000 -408.47518 -408.47518 16.659215 1.5237863 28.889874 19.563986 -408.47518 0 700100 -408.47519 -408.47519 3.9971888 2.148667 -2.7138518 12.556751 -408.47519 0 700200 -408.47519 -408.47519 0.10068354 0.14932143 0.15058996 0.0021392298 -408.47519 0 700300 -408.47519 -408.47519 -0.0015425842 -0.0010250477 -0.00011268459 -0.0034900202 -408.47519 0 700400 -408.47519 -408.47519 1.3977628e-05 1.560006e-05 2.437685e-05 1.955973e-06 -408.47519 0 700500 -408.47519 -408.47519 -3.1887515e-08 -4.4206238e-08 -1.6313043e-08 -3.5143264e-08 -408.47519 0 700517 -408.47519 -408.47519 3.3769895e-09 2.2639587e-09 4.4687771e-09 3.3982328e-09 -408.47519 0 Loop time of 0.77926 on 1 procs for 633 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 = -408.467902069 -408.475187449 -408.475187449 Force two-norm initial, final = 1.09568 7.18076e-12 Force max component initial, final = 1.04958 3.82452e-12 Final line search alpha, max atom move = 1 3.82452e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65975 | 0.65975 | 0.65975 | 0.0 | 84.66 Neigh | 0.034944 | 0.034944 | 0.034944 | 0.0 | 4.48 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 2.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.08 Other | | 0.06207 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700517 -408.57348 -408.57348 -378.44509 -33.314863 69.207687 -1171.2281 -408.57348 0 700600 -408.58015 -408.58015 -19.519272 -62.219842 8.7201518 -5.0581241 -408.58015 0 700700 -408.58025 -408.58025 0.45218286 3.1300827 1.1151841 -2.8887181 -408.58025 0 700800 -408.58025 -408.58025 -0.42432533 -0.11967949 -0.65631835 -0.49697815 -408.58025 0 700900 -408.58025 -408.58025 0.1646392 0.32861333 0.081908243 0.083396018 -408.58025 0 701000 -408.58025 -408.58025 -0.0022884645 -0.011512513 -0.00051460828 0.0051617275 -408.58025 0 701100 -408.58025 -408.58025 -0.00023269354 -0.00022824176 -0.00020358196 -0.00026625691 -408.58025 0 701185 -408.58025 -408.58025 1.009636e-05 8.3088269e-05 -3.2484971e-05 -2.0314218e-05 -408.58025 0 Loop time of 1.16231 on 1 procs for 668 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.573480418 -408.580249118 -408.580249118 Force two-norm initial, final = 1.04947 7.99068e-08 Force max component initial, final = 1.00239 7.10733e-08 Final line search alpha, max atom move = 1 7.10733e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93103 | 0.93103 | 0.93103 | 0.0 | 80.10 Neigh | 0.10958 | 0.10958 | 0.10958 | 0.0 | 9.43 Comm | 0.027801 | 0.027801 | 0.027801 | 0.0 | 2.39 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.09298 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 701185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701185 -408.67051 -408.67051 -341.06676 -100.1966 125.85832 -1048.862 -408.67051 0 701200 -408.67511 -408.67511 106.58355 -31.618841 161.34977 190.01971 -408.67511 0 701300 -408.67601 -408.67601 17.008364 45.304505 -22.522347 28.242934 -408.67601 0 701400 -408.67602 -408.67602 -1.7973483 -1.401611 -2.2845529 -1.7058811 -408.67602 0 701500 -408.67602 -408.67602 -0.023642628 0.10794096 -0.076932067 -0.10193678 -408.67602 0 701600 -408.67602 -408.67602 0.043653312 0.039059286 0.095042939 -0.0031422907 -408.67602 0 701700 -408.67602 -408.67602 0.0011798927 0.0016770722 0.00077360648 0.0010889995 -408.67602 0 701800 -408.67602 -408.67602 3.4050131e-06 -6.078042e-06 6.2960275e-06 9.9970538e-06 -408.67602 0 701900 -408.67602 -408.67602 7.8344428e-09 -3.9578577e-08 -1.5055723e-07 2.1363913e-07 -408.67602 0 702000 -408.67602 -408.67602 -2.6378743e-08 -3.3529367e-08 -1.9963757e-08 -2.5643105e-08 -408.67602 0 702092 -408.67602 -408.67602 1.8069252e-09 2.5307596e-09 -2.1263471e-09 5.0163632e-09 -408.67602 0 Loop time of 1.29741 on 1 procs for 907 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 = -408.670506137 -408.676017386 -408.676017386 Force two-norm initial, final = 0.948889 6.46049e-12 Force max component initial, final = 0.897355 4.2928e-12 Final line search alpha, max atom move = 1 4.2928e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 85.36 Neigh | 0.060247 | 0.060247 | 0.060247 | 0.0 | 4.64 Comm | 0.033614 | 0.033614 | 0.033614 | 0.0 | 2.59 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.09493 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702092 -408.75168 -408.75168 -281.28121 -176.48582 191.97323 -859.33105 -408.75168 0 702100 -408.75429 -408.75429 -0.27384337 -54.812815 44.12607 9.8652148 -408.75429 0 702200 -408.75541 -408.75541 -17.128956 -27.297629 0.82545343 -24.914693 -408.75541 0 702300 -408.75543 -408.75543 0.68499091 1.2388094 1.5236314 -0.70746808 -408.75543 0 702400 -408.75543 -408.75543 0.61705234 0.11324556 0.14075132 1.5971601 -408.75543 0 702500 -408.75543 -408.75543 -0.0027362575 0.0091350709 0.0015360087 -0.018879852 -408.75543 0 702600 -408.75543 -408.75543 0.0068715197 0.012823762 0.011015383 -0.0032245863 -408.75543 0 702700 -408.75543 -408.75543 -0.001942551 0.0083639682 -0.0023027496 -0.011888872 -408.75543 0 702800 -408.75543 -408.75543 1.4366048e-05 -0.00059464671 -0.00089554698 0.0015332918 -408.75543 0 702900 -408.75543 -408.75543 1.4512554e-06 1.1839181e-06 1.3439942e-06 1.8258539e-06 -408.75543 0 703000 -408.75543 -408.75543 -4.5226311e-09 -3.0544188e-09 -3.3069921e-09 -7.2064822e-09 -408.75543 0 703040 -408.75543 -408.75543 -2.1061651e-09 -7.2848528e-09 9.2297498e-10 4.3382545e-11 -408.75543 0 Loop time of 1.27106 on 1 procs for 948 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 = -408.751679875 -408.755428442 -408.755428442 Force two-norm initial, final = 0.801551 9.3472e-12 Force max component initial, final = 0.734989 6.22925e-12 Final line search alpha, max atom move = 1 6.22925e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 83.82 Neigh | 0.064429 | 0.064429 | 0.064429 | 0.0 | 5.07 Comm | 0.032273 | 0.032273 | 0.032273 | 0.0 | 2.54 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.07 Other | | 0.1079 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 703040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703040 -408.81071 -408.81071 -202.85674 -253.74674 261.11156 -615.93505 -408.81071 0 703100 -408.81259 -408.81259 0.40940957 2.8815645 4.4508998 -6.1042355 -408.81259 0 703200 -408.81267 -408.81267 -0.68123248 -0.96333568 -0.47434538 -0.60601638 -408.81267 0 703300 -408.81267 -408.81267 -0.20736549 0.58456294 -1.2211696 0.014510151 -408.81267 0 703400 -408.81267 -408.81267 -0.033404037 0.034055156 -0.14269098 0.0084237116 -408.81267 0 703500 -408.81267 -408.81267 0.00035226122 -0.013324212 -0.0089101583 0.023291154 -408.81267 0 703502 -408.81267 -408.81267 0.0026621466 0.0027439594 0.0028140287 0.0024284516 -408.81267 0 Loop time of 0.566494 on 1 procs for 462 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 = -408.810708811 -408.812674009 -408.812674009 Force two-norm initial, final = 0.633985 4.7647e-06 Force max component initial, final = 0.526693 2.40528e-06 Final line search alpha, max atom move = 1 2.40528e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46974 | 0.46974 | 0.46974 | 0.0 | 82.92 Neigh | 0.036021 | 0.036021 | 0.036021 | 0.0 | 6.36 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 2.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.08 Other | | 0.04389 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 703502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703502 -408.84304 -408.84304 -107.50087 -308.07866 325.32316 -339.74711 -408.84304 0 703600 -408.8437 -408.8437 3.771157 -6.2638325 5.4158697 12.161434 -408.8437 0 703700 -408.8437 -408.8437 -0.30930921 -0.19781855 -0.62359491 -0.10651417 -408.8437 0 703800 -408.8437 -408.8437 -0.12909952 -0.11107795 -0.094317921 -0.18190268 -408.8437 0 703900 -408.8437 -408.8437 0.01408593 0.26452348 -0.15269315 -0.06957254 -408.8437 0 704000 -408.8437 -408.8437 -0.044256834 -0.01217389 -0.054411202 -0.06618541 -408.8437 0 704071 -408.8437 -408.8437 0.0067125527 0.0040616659 0.0079347432 0.008141249 -408.8437 0 Loop time of 0.940499 on 1 procs for 569 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 = -408.843039152 -408.843704132 -408.843704132 Force two-norm initial, final = 0.48975 1.09197e-05 Force max component initial, final = 0.290477 6.9613e-06 Final line search alpha, max atom move = 1 6.9613e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81976 | 0.81976 | 0.81976 | 0.0 | 87.16 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 2.81 Comm | 0.035867 | 0.035867 | 0.035867 | 0.0 | 3.81 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.06 Other | | 0.05772 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 704071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704071 -408.85151 -408.85151 -28.342636 -370.07478 369.7968 -84.749929 -408.85151 0 704100 -408.85165 -408.85165 -2.5227104 -10.359555 10.801143 -8.009719 -408.85165 0 704200 -408.85165 -408.85165 -0.15798176 -0.086808415 -0.66834016 0.28120329 -408.85165 0 704300 -408.85165 -408.85165 -0.23216535 -0.31432347 -0.42191676 0.039744184 -408.85165 0 704400 -408.85165 -408.85165 -0.033015036 -0.0085644539 -0.097896359 0.0074157032 -408.85165 0 704500 -408.85165 -408.85165 6.0417517e-05 0.0015070106 -0.0013890356 6.3277523e-05 -408.85165 0 704600 -408.85165 -408.85165 3.8598639e-06 -8.1828082e-06 1.2486281e-05 7.2761191e-06 -408.85165 0 704700 -408.85165 -408.85165 7.7869851e-08 6.5778647e-08 1.0936431e-07 5.84666e-08 -408.85165 0 704721 -408.85165 -408.85165 -1.1034997e-08 -2.2118598e-09 -1.290417e-08 -1.7988961e-08 -408.85165 0 Loop time of 0.747266 on 1 procs for 650 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 = -408.851510923 -408.851649742 -408.851649742 Force two-norm initial, final = 0.453682 1.94753e-11 Force max component initial, final = 0.316381 1.53793e-11 Final line search alpha, max atom move = 1 1.53793e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65883 | 0.65883 | 0.65883 | 0.0 | 88.17 Neigh | 0.0065615 | 0.0065615 | 0.0065615 | 0.0 | 0.88 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 2.61 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06154 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 704721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704721 -408.83933 -408.83933 44.526229 -392.81446 391.32539 135.06777 -408.83933 0 704800 -408.83953 -408.83953 -1.8314151 6.5339674 -6.5441484 -5.4840644 -408.83953 0 704900 -408.83953 -408.83953 -0.71727247 -1.5339499 -0.14437389 -0.47349361 -408.83953 0 705000 -408.83953 -408.83953 -0.1242219 -0.032245404 -0.16215276 -0.17826753 -408.83953 0 705100 -408.83953 -408.83953 0.04407456 0.039360316 0.037500889 0.055362474 -408.83953 0 705200 -408.83953 -408.83953 1.9921528e-05 -0.00030108855 0.00017454294 0.0001863102 -408.83953 0 705279 -408.83953 -408.83953 -2.2813049e-06 -1.0947344e-05 1.393592e-05 -9.8324908e-06 -408.83953 0 Loop time of 0.695417 on 1 procs for 558 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 = -408.839331518 -408.839533593 -408.839533593 Force two-norm initial, final = 0.489265 2.71638e-08 Force max component initial, final = 0.335815 1.19103e-08 Final line search alpha, max atom move = 1 1.19103e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59817 | 0.59817 | 0.59817 | 0.0 | 86.02 Neigh | 0.02353 | 0.02353 | 0.02353 | 0.0 | 3.38 Comm | 0.017624 | 0.017624 | 0.017624 | 0.0 | 2.53 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.05542 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 705279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705279 -408.81364 -408.81364 92.470482 -390.71163 382.6272 285.49588 -408.81364 0 705300 -408.81409 -408.81409 -7.2416511 -41.599977 -1.388599 21.263622 -408.81409 0 705400 -408.81414 -408.81414 2.3111265 5.181959 2.462286 -0.71086551 -408.81414 0 705500 -408.81414 -408.81414 0.66866043 0.7080823 1.1805229 0.11737612 -408.81414 0 705600 -408.81414 -408.81414 0.12779284 0.3543058 0.44448254 -0.41540982 -408.81414 0 705700 -408.81414 -408.81414 0.0011913211 -0.025391952 0.016843375 0.01212254 -408.81414 0 705800 -408.81414 -408.81414 0.0011261684 0.0029234757 0.00062070504 -0.00016567547 -408.81414 0 705900 -408.81414 -408.81414 7.6072021e-05 2.9848444e-05 7.1726003e-05 0.00012664162 -408.81414 0 705915 -408.81414 -408.81414 -4.8378301e-05 -0.00016731108 -6.7293898e-05 8.9470077e-05 -408.81414 0 Loop time of 0.79276 on 1 procs for 636 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 = -408.813636178 -408.814140994 -408.814140994 Force two-norm initial, final = 0.533276 1.7324e-07 Force max component initial, final = 0.334027 1.43098e-07 Final line search alpha, max atom move = 1 1.43098e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69331 | 0.69331 | 0.69331 | 0.0 | 87.46 Neigh | 0.017 | 0.017 | 0.017 | 0.0 | 2.14 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 2.59 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.06116 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 705915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705915 -408.78017 -408.78017 124.04543 -355.4964 360.66093 366.97174 -408.78017 0 705924 -408.78055 -408.78055 147.94001 397.13721 -82.029896 128.71271 -408.78055 0 Loop time of 0.041136 on 1 procs for 9 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.78017209 -408.780548168 -408.780548168 Force two-norm initial, final = 0.544346 0.368353 Force max component initial, final = 0.313752 0.339742 Final line search alpha, max atom move = 8.55816e-08 2.90756e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033406 | 0.033406 | 0.033406 | 0.0 | 81.21 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 7.88 Comm | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003223 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705924 -408.74463 -408.74463 278.57446 81.283055 236.0917 518.34861 -408.74463 0 705925 -408.74463 -408.74463 278.57446 81.283055 236.0917 518.34861 -408.74463 0 Loop time of 0.0245149 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.74462959 -408.74462959 -408.74462959 Force two-norm initial, final = 0.518759 0.518759 Force max component initial, final = 0.443168 0.443168 Final line search alpha, max atom move = 4.3039e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020356 | 0.020356 | 0.020356 | 0.0 | 83.04 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 5.73 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.002065 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 705925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705925 -408.70962 -408.70962 409.07446 -179.15647 508.41022 897.96964 -408.70962 0 705963 -408.71417 -408.71417 6.2142813 3.5510885 7.4669753 7.62478 -408.71417 0 Loop time of 0.0857859 on 1 procs for 38 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.709619392 -408.71417214 -408.71417214 Force two-norm initial, final = 0.934662 0.0187557 Force max component initial, final = 0.767729 0.0065183 Final line search alpha, max atom move = 3.05176e-05 1.98923e-07 Iterations, force evaluations = 38 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065013 | 0.065013 | 0.065013 | 0.0 | 75.79 Neigh | 0.011713 | 0.011713 | 0.011713 | 0.0 | 13.65 Comm | 0.0027063 | 0.0027063 | 0.0027063 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.07 Other | | 0.006289 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 705963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705963 -408.68852 -408.68852 103.62735 -176.67343 195.59615 291.95933 -408.68852 0 706000 -408.68912 -408.68912 -17.919994 -9.056867 -27.283557 -17.419559 -408.68912 0 706100 -408.68936 -408.68936 -2.3616499 -3.6629803 0.38117159 -3.8031409 -408.68936 0 706200 -408.68937 -408.68937 -0.23258464 -0.36583501 -0.32819591 -0.0037230122 -408.68937 0 706300 -408.68937 -408.68937 0.0213002 -0.019777839 0.28890426 -0.20522582 -408.68937 0 706400 -408.68937 -408.68937 0.004173125 -0.085348741 0.068081516 0.029786599 -408.68937 0 706500 -408.68937 -408.68937 0.0046968744 0.0043566771 0.0034325958 0.0063013503 -408.68937 0 706568 -408.68937 -408.68937 -2.4610289e-06 8.913739e-05 3.540639e-05 -0.00013192687 -408.68937 0 Loop time of 0.77723 on 1 procs for 605 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 = -408.688516214 -408.689365384 -408.689365384 Force two-norm initial, final = 0.345394 3.16059e-07 Force max component initial, final = 0.249686 1.12818e-07 Final line search alpha, max atom move = 1 1.12818e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66452 | 0.66452 | 0.66452 | 0.0 | 85.50 Neigh | 0.030156 | 0.030156 | 0.030156 | 0.0 | 3.88 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.08 Other | | 0.06106 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 706568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706568 -408.67323 -408.67323 62.045057 -107.83582 114.24194 179.72906 -408.67323 0 706600 -408.67338 -408.67338 -7.6636477 -4.89106 -9.6455363 -8.4543467 -408.67338 0 706700 -408.67339 -408.67339 -0.0066600917 -0.4345164 -0.39923989 0.81377601 -408.67339 0 706800 -408.67339 -408.67339 -0.066772679 -0.066846007 -0.074122148 -0.059349881 -408.67339 0 706900 -408.67339 -408.67339 0.00029195967 0.0034761512 -0.0023602981 -0.00023997404 -408.67339 0 706933 -408.67339 -408.67339 2.4772844e-06 -0.00016952049 0.00018314226 -6.1899214e-06 -408.67339 0 Loop time of 0.424114 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.673228338 -408.673386995 -408.673386995 Force two-norm initial, final = 0.209803 2.55853e-07 Force max component initial, final = 0.153718 1.56637e-07 Final line search alpha, max atom move = 1 1.56637e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36213 | 0.36213 | 0.36213 | 0.0 | 85.38 Neigh | 0.016656 | 0.016656 | 0.016656 | 0.0 | 3.93 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 2.73 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.08 Other | | 0.03331 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 706933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706933 -408.66822 -408.66822 19.495059 -40.04462 39.675621 58.854177 -408.66822 0 707000 -408.66824 -408.66824 -1.5875455 0.6546944 -3.2393051 -2.1780257 -408.66824 0 707100 -408.66824 -408.66824 -0.41219067 -0.12387985 -0.22184096 -0.89085118 -408.66824 0 707200 -408.66824 -408.66824 -0.060626509 -0.053973948 -0.0080369048 -0.11986867 -408.66824 0 707300 -408.66824 -408.66824 0.00046734916 0.0058257312 0.0050148417 -0.0094385254 -408.66824 0 707385 -408.66824 -408.66824 -7.0411668e-06 0.00027657767 -0.00041897299 0.00012127182 -408.66824 0 Loop time of 0.534308 on 1 procs for 452 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 = -408.668217986 -408.668236346 -408.668236346 Force two-norm initial, final = 0.0716536 1.11297e-06 Force max component initial, final = 0.0503389 3.58353e-07 Final line search alpha, max atom move = 1 3.58353e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47032 | 0.47032 | 0.47032 | 0.0 | 88.02 Neigh | 0.0051904 | 0.0051904 | 0.0051904 | 0.0 | 0.97 Comm | 0.014116 | 0.014116 | 0.014116 | 0.0 | 2.64 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.04416 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707385 -408.6736 -408.6736 -19.889169 35.661092 -34.825744 -60.502854 -408.6736 0 707400 -408.67361 -408.67361 -9.5346161 -6.4825024 -17.249465 -4.8718806 -408.67361 0 707500 -408.67362 -408.67362 -1.0628778 0.022272004 -2.2963558 -0.91454945 -408.67362 0 707600 -408.67362 -408.67362 -0.042592806 0.36395787 -0.1012029 -0.39053338 -408.67362 0 707700 -408.67362 -408.67362 -0.072990321 -0.18108669 0.0023873498 -0.04027162 -408.67362 0 707800 -408.67362 -408.67362 0.004145825 -0.00040168461 -0.0031813325 0.016020492 -408.67362 0 707900 -408.67362 -408.67362 4.2763939e-06 5.4168584e-06 2.418567e-06 4.9937564e-06 -408.67362 0 708000 -408.67362 -408.67362 -5.2282309e-09 -1.4898449e-08 -5.1637555e-10 -2.6986798e-10 -408.67362 0 708100 -408.67362 -408.67362 -3.2315971e-09 -3.7568842e-08 7.9441959e-10 2.7079631e-08 -408.67362 0 708112 -408.67362 -408.67362 -2.7827767e-08 -1.6891124e-08 -4.3383844e-08 -2.3208333e-08 -408.67362 0 Loop time of 0.867924 on 1 procs for 727 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 = -408.673600844 -408.67361815 -408.67361815 Force two-norm initial, final = 0.0688555 4.60353e-11 Force max component initial, final = 0.0517498 3.71074e-11 Final line search alpha, max atom move = 1 3.71074e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76993 | 0.76993 | 0.76993 | 0.0 | 88.71 Neigh | 0.0051308 | 0.0051308 | 0.0051308 | 0.0 | 0.59 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 2.57 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.06965 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 708112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708112 -408.6897 -408.6897 -61.732274 105.95478 -111.99139 -179.16021 -408.6897 0 708200 -408.68986 -408.68986 -4.5229717 -4.5772807 -1.4887667 -7.5028677 -408.68986 0 708300 -408.68986 -408.68986 -0.22054018 0.1206755 -0.25167061 -0.53062542 -408.68986 0 708400 -408.68986 -408.68986 -0.13993897 -0.06133395 -0.2693906 -0.089092346 -408.68986 0 708500 -408.68986 -408.68986 -0.012775174 0.026385169 0.00761807 -0.072328762 -408.68986 0 708522 -408.68986 -408.68986 -0.078679503 -0.11671489 0.007751963 -0.12707558 -408.68986 0 Loop time of 0.528073 on 1 procs for 410 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 = -408.689704079 -408.689859082 -408.689859082 Force two-norm initial, final = 0.207494 0.000149304 Force max component initial, final = 0.153239 0.000108694 Final line search alpha, max atom move = 1 0.000108694 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4486 | 0.4486 | 0.4486 | 0.0 | 84.95 Neigh | 0.021687 | 0.021687 | 0.021687 | 0.0 | 4.11 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 2.77 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04263 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 708522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708522 -408.71453 -408.71453 -93.304412 173.65892 -177.45629 -276.11586 -408.71453 0 708600 -408.71491 -408.71491 -10.241942 -1.5924913 -12.07703 -17.056306 -408.71491 0 708700 -408.71492 -408.71492 0.258088 0.00060891393 0.67256814 0.10108694 -408.71492 0 708800 -408.71492 -408.71492 -0.17932307 -0.55829996 -0.2763933 0.29672405 -408.71492 0 708900 -408.71492 -408.71492 0.23320265 0.21405497 0.22125488 0.26429809 -408.71492 0 709000 -408.71492 -408.71492 -0.0015247995 -0.0032578057 0.00029578916 -0.001612382 -408.71492 0 709100 -408.71492 -408.71492 -1.574422e-07 3.3339975e-06 -3.6493437e-06 -1.569803e-07 -408.71492 0 709200 -408.71492 -408.71492 -2.4682092e-09 7.2750758e-08 -1.0473405e-07 2.4578665e-08 -408.71492 0 709237 -408.71492 -408.71492 1.1605734e-09 1.8451588e-09 9.6578823e-11 1.5399826e-09 -408.71492 0 Loop time of 1.02314 on 1 procs for 715 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 = -408.714534606 -408.714915641 -408.714915641 Force two-norm initial, final = 0.32593 9.37828e-12 Force max component initial, final = 0.236155 2.43337e-12 Final line search alpha, max atom move = 1 2.43337e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87522 | 0.87522 | 0.87522 | 0.0 | 85.54 Neigh | 0.049093 | 0.049093 | 0.049093 | 0.0 | 4.80 Comm | 0.025048 | 0.025048 | 0.025048 | 0.0 | 2.45 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.07293 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 709237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709237 -408.74648 -408.74648 -119.19777 233.67841 -242.03008 -349.24164 -408.74648 0 709300 -408.74708 -408.74708 -6.4393147 0.76732933 -12.483071 -7.602203 -408.74708 0 709400 -408.7471 -408.7471 -0.92125874 -0.85084211 -1.2544958 -0.65843833 -408.7471 0 709500 -408.7471 -408.7471 0.085264079 0.033332965 0.027734155 0.19472512 -408.7471 0 709600 -408.7471 -408.7471 0.0064775498 0.0080628781 0.0080870206 0.0032827508 -408.7471 0 709700 -408.7471 -408.7471 4.0180224e-07 7.8224708e-06 2.0074404e-05 -2.6691468e-05 -408.7471 0 709720 -408.7471 -408.7471 6.2782572e-06 3.1837146e-06 3.3000911e-06 1.2350966e-05 -408.7471 0 Loop time of 0.6424 on 1 procs for 483 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 = -408.746478864 -408.747102928 -408.747102928 Force two-norm initial, final = 0.425055 1.17622e-08 Force max component initial, final = 0.298676 1.05636e-08 Final line search alpha, max atom move = 1 1.05636e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54399 | 0.54399 | 0.54399 | 0.0 | 84.68 Neigh | 0.032327 | 0.032327 | 0.032327 | 0.0 | 5.03 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 2.67 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.17 Other | | 0.04771 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 709720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709720 -408.78178 -408.78178 -129.4398 293.81973 -298.91769 -383.22142 -408.78178 0 709800 -408.78255 -408.78255 -3.2165349 -20.029844 -3.5678547 13.948094 -408.78255 0 709900 -408.78255 -408.78255 -0.66823709 -0.77646799 -0.46153742 -0.76670587 -408.78255 0 710000 -408.78255 -408.78255 0.0025088894 0.0025857884 0.0066700854 -0.0017292054 -408.78255 0 710023 -408.78255 -408.78255 -0.00023371026 0.00028693408 -0.00014035822 -0.00084770664 -408.78255 0 Loop time of 0.515667 on 1 procs for 303 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 = -408.781778906 -408.782554818 -408.782554818 Force two-norm initial, final = 0.496416 1.52443e-06 Force max component initial, final = 0.327706 7.24972e-07 Final line search alpha, max atom move = 1 7.24972e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 82.57 Neigh | 0.019101 | 0.019101 | 0.019101 | 0.0 | 3.70 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 5.18 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.06 Other | | 0.0437 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710023 -408.81593 -408.81593 -123.40217 340.98925 -344.62187 -366.57389 -408.81593 0 710100 -408.81667 -408.81667 8.1507301 4.5646402 11.5436 8.3439497 -408.81667 0 710200 -408.81668 -408.81668 0.083655722 0.14840937 0.063470967 0.039086825 -408.81668 0 710300 -408.81668 -408.81668 0.079615046 -0.074521623 0.31433737 -0.00097061391 -408.81668 0 710400 -408.81668 -408.81668 -0.00033873581 -0.0032151663 0.0013056887 0.00089327026 -408.81668 0 710500 -408.81668 -408.81668 -8.0685688e-06 -5.7783374e-06 -1.2970441e-06 -1.7130325e-05 -408.81668 0 710600 -408.81668 -408.81668 -1.9031163e-09 2.7558407e-08 -2.1593028e-08 -1.1674728e-08 -408.81668 0 710608 -408.81668 -408.81668 1.6118445e-08 -6.1964421e-09 5.2771729e-08 1.7800494e-09 -408.81668 0 Loop time of 0.75473 on 1 procs for 585 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 = -408.815932423 -408.816678579 -408.816678579 Force two-norm initial, final = 0.529026 4.91302e-11 Force max component initial, final = 0.313439 4.51285e-11 Final line search alpha, max atom move = 1 4.51285e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63109 | 0.63109 | 0.63109 | 0.0 | 83.62 Neigh | 0.030471 | 0.030471 | 0.030471 | 0.0 | 4.04 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 2.64 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.08 Other | | 0.07252 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 710608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710608 -408.8432 -408.8432 -97.533498 372.23262 -374.82976 -290.00336 -408.8432 0 710700 -408.84371 -408.84371 -0.38324099 3.161179 -3.3057816 -1.0051203 -408.84371 0 710800 -408.84371 -408.84371 0.060303465 0.47059486 -0.2348462 -0.054838271 -408.84371 0 710900 -408.84371 -408.84371 -0.02432765 -0.031315705 0.0050998932 -0.046767138 -408.84371 0 711000 -408.84371 -408.84371 -0.0028174902 -0.0010241635 0.00015616368 -0.0075844707 -408.84371 0 711100 -408.84371 -408.84371 3.7450475e-06 -0.0012248158 0.00072097599 0.00051507491 -408.84371 0 711200 -408.84371 -408.84371 -4.4144426e-06 -1.9207766e-05 -2.6308199e-05 3.2272638e-05 -408.84371 0 711300 -408.84371 -408.84371 -1.8566333e-06 1.717932e-05 -1.2733863e-05 -1.0015356e-05 -408.84371 0 711400 -408.84371 -408.84371 4.1272458e-08 4.107428e-08 1.5175071e-08 6.7568022e-08 -408.84371 0 711417 -408.84371 -408.84371 -6.8605591e-09 -4.3120042e-09 -8.2195091e-09 -8.0501639e-09 -408.84371 0 Loop time of 1.10441 on 1 procs for 809 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 = -408.843197561 -408.843714635 -408.843714635 Force two-norm initial, final = 0.521119 1.25154e-11 Force max component initial, final = 0.320469 7.02889e-12 Final line search alpha, max atom move = 1 7.02889e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97746 | 0.97746 | 0.97746 | 0.0 | 88.51 Neigh | 0.010058 | 0.010058 | 0.010058 | 0.0 | 0.91 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 2.26 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.09096 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 711417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711417 -408.85674 -408.85674 -47.844316 384.24771 -386.03504 -141.74562 -408.85674 0 711500 -408.85695 -408.85695 -0.88340985 -0.053833967 -1.8675598 -0.72883577 -408.85695 0 711600 -408.85695 -408.85695 -0.0054912812 0.10815771 -0.045082566 -0.079548987 -408.85695 0 711700 -408.85695 -408.85695 -0.0058590575 0.021483946 -0.028713147 -0.010347971 -408.85695 0 711800 -408.85695 -408.85695 1.0054371e-06 -2.4297272e-05 1.5415514e-05 1.1898069e-05 -408.85695 0 711885 -408.85695 -408.85695 9.401882e-10 -2.6362352e-10 8.5127285e-10 2.2329153e-09 -408.85695 0 Loop time of 0.539557 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.856741311 -408.856951133 -408.856951133 Force two-norm initial, final = 0.482655 2.73677e-11 Force max component initial, final = 0.330025 5.78977e-12 Final line search alpha, max atom move = 1 5.78977e-12 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47517 | 0.47517 | 0.47517 | 0.0 | 88.07 Neigh | 0.0042064 | 0.0042064 | 0.0042064 | 0.0 | 0.78 Comm | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.66 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.08 Other | | 0.04531 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711885 -408.84972 -408.84972 26.256658 374.05271 -373.67192 78.389187 -408.84972 0 711900 -408.84985 -408.84985 -17.06378 -12.783867 -17.897191 -20.510283 -408.84985 0 712000 -408.84985 -408.84985 1.0779202 1.6832117 1.5855107 -0.03496165 -408.84985 0 712100 -408.84985 -408.84985 0.36708837 0.34073146 0.6390882 0.12144545 -408.84985 0 712200 -408.84985 -408.84985 0.0075944197 0.015100643 0.023780281 -0.016097665 -408.84985 0 712300 -408.84985 -408.84985 0.00041041094 0.00047468717 0.00040184456 0.0003547011 -408.84985 0 712400 -408.84985 -408.84985 -1.0046515e-07 9.0799235e-08 -1.6247552e-07 -2.2971915e-07 -408.84985 0 712440 -408.84985 -408.84985 3.5887461e-09 -6.3638199e-09 3.2387759e-08 -1.5257701e-08 -408.84985 0 Loop time of 0.624615 on 1 procs for 555 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 = -408.849719802 -408.849853727 -408.849853727 Force two-norm initial, final = 0.457434 3.13003e-11 Force max component initial, final = 0.31977 2.76975e-11 Final line search alpha, max atom move = 1 2.76975e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54831 | 0.54831 | 0.54831 | 0.0 | 87.78 Neigh | 0.0074654 | 0.0074654 | 0.0074654 | 0.0 | 1.20 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.71 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.08 Other | | 0.05128 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712440 -408.81745 -408.81745 117.76138 336.1932 -337.03602 354.12695 -408.81745 0 712500 -408.81811 -408.81811 -1.197556 -2.4375073 -0.89634337 -0.25881744 -408.81811 0 712600 -408.81812 -408.81812 -0.73277255 0.39003538 -0.99182006 -1.596533 -408.81812 0 712700 -408.81812 -408.81812 -1.0960977 -1.7508749 0.22669666 -1.7641149 -408.81812 0 712800 -408.81812 -408.81812 -0.095170371 -0.09330907 -0.25579479 0.063592746 -408.81812 0 712900 -408.81812 -408.81812 0.037442975 0.0039775421 0.12309284 -0.014741454 -408.81812 0 713000 -408.81812 -408.81812 0.01568681 0.011876795 0.019983197 0.015200438 -408.81812 0 713100 -408.81812 -408.81812 0.00039976523 -0.00085955738 0.00019726932 0.0018615837 -408.81812 0 713153 -408.81812 -408.81812 -4.3847129e-08 -7.3526016e-06 -7.1948596e-06 1.441592e-05 -408.81812 0 Loop time of 0.972916 on 1 procs for 713 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 = -408.817445865 -408.818120998 -408.818120998 Force two-norm initial, final = 0.516135 4.28637e-08 Force max component initial, final = 0.302742 1.23229e-08 Final line search alpha, max atom move = 1 1.23229e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8263 | 0.8263 | 0.8263 | 0.0 | 84.93 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 2.01 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.41 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.08 Other | | 0.1027 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 713153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713153 -408.75959 -408.75959 211.1696 272.35759 -282.93159 644.08281 -408.75959 0 713200 -408.76151 -408.76151 -45.175771 -30.929271 -58.218162 -46.379879 -408.76151 0 713300 -408.76159 -408.76159 -0.58063905 -10.769551 -4.5847925 13.612427 -408.76159 0 713400 -408.76159 -408.76159 -0.013585338 -0.0054177737 0.006799667 -0.042137908 -408.76159 0 713500 -408.76159 -408.76159 -0.012536998 -0.0114238 -0.011649598 -0.014537597 -408.76159 0 713600 -408.76159 -408.76159 2.0241333e-05 0.00038617747 -0.00032057302 -4.8804514e-06 -408.76159 0 713700 -408.76159 -408.76159 1.1761815e-07 1.0309099e-07 9.2191165e-08 1.5757229e-07 -408.76159 0 713741 -408.76159 -408.76159 -1.9456021e-09 4.498305e-09 5.779221e-11 -1.0392904e-08 -408.76159 0 Loop time of 0.837606 on 1 procs for 588 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 = -408.759585553 -408.761587104 -408.761587104 Force two-norm initial, final = 0.668298 2.14391e-11 Force max component initial, final = 0.55067 8.88411e-12 Final line search alpha, max atom move = 1 8.88411e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70925 | 0.70925 | 0.70925 | 0.0 | 84.68 Neigh | 0.034099 | 0.034099 | 0.034099 | 0.0 | 4.07 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 2.43 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.08 Other | | 0.07311 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713741 -408.67872 -408.67872 301.07464 194.41883 -216.251 925.05607 -408.67872 0 713800 -408.6825 -408.6825 -9.0781279 -41.20656 5.5725443 8.3996324 -408.6825 0 713900 -408.68265 -408.68265 -4.6065567 -6.1565468 8.2785889 -15.941712 -408.68265 0 714000 -408.68265 -408.68265 -0.44721763 -1.4716422 -0.15185235 0.28184162 -408.68265 0 714100 -408.68265 -408.68265 -0.14972687 0.099411556 -0.035732899 -0.51285927 -408.68265 0 714200 -408.68265 -408.68265 -0.0019807107 0.015426032 -0.01282565 -0.0085425142 -408.68265 0 714264 -408.68265 -408.68265 -0.00034069614 0.00035316728 0.00032133428 -0.00169659 -408.68265 0 Loop time of 0.649298 on 1 procs for 523 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 = -408.67872113 -408.682648959 -408.682648959 Force two-norm initial, final = 0.865904 1.86317e-06 Force max component initial, final = 0.791013 1.45043e-06 Final line search alpha, max atom move = 1 1.45043e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53407 | 0.53407 | 0.53407 | 0.0 | 82.25 Neigh | 0.044111 | 0.044111 | 0.044111 | 0.0 | 6.79 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 2.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.07 Other | | 0.05131 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 714264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714264 -408.58117 -408.58117 373.02449 111.81159 -147.83463 1155.0965 -408.58117 0 714300 -408.58678 -408.58678 51.100269 31.740861 33.999889 87.560057 -408.58678 0 714400 -408.58707 -408.58707 -3.6526415 -1.9503103 -2.1781993 -6.8294148 -408.58707 0 714500 -408.58707 -408.58707 0.81371459 -0.52368695 3.4347501 -0.46991937 -408.58707 0 714600 -408.58707 -408.58707 -0.38789359 -0.54492628 -0.48114307 -0.13761143 -408.58707 0 714700 -408.58707 -408.58707 0.0092207988 0.034167505 0.019893605 -0.026398713 -408.58707 0 714800 -408.58707 -408.58707 0.0019628346 0.0082614786 -0.011458125 0.0090851507 -408.58707 0 714900 -408.58707 -408.58707 3.984544e-05 0.00010011817 0.00015062042 -0.00013120227 -408.58707 0 714936 -408.58707 -408.58707 -2.1814791e-05 5.1259637e-05 1.286212e-05 -0.00012956613 -408.58707 0 Loop time of 0.8765 on 1 procs for 672 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 = -408.581174674 -408.587072796 -408.587072796 Force two-norm initial, final = 1.04698 1.30654e-07 Force max component initial, final = 0.987939 1.10789e-07 Final line search alpha, max atom move = 1 1.10789e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73027 | 0.73027 | 0.73027 | 0.0 | 83.32 Neigh | 0.043598 | 0.043598 | 0.043598 | 0.0 | 4.97 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 2.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.08 Other | | 0.07693 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 714936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714936 -408.47421 -408.47421 422.40825 35.710846 -81.765655 1313.2796 -408.47421 0 715000 -408.4814 -408.4814 -40.747651 -135.87021 93.178927 -79.551674 -408.4814 0 715100 -408.48157 -408.48157 -0.12819556 -0.85419138 -0.025687985 0.49529269 -408.48157 0 715200 -408.48157 -408.48157 0.092272759 0.65599378 -0.20258625 -0.17658925 -408.48157 0 715300 -408.48157 -408.48157 0.063236262 0.049047561 0.049755076 0.090906148 -408.48157 0 715400 -408.48157 -408.48157 0.00030576409 0.00045204461 0.00036488694 0.00010036073 -408.48157 0 715500 -408.48157 -408.48157 2.8899125e-06 -1.600112e-05 2.0630246e-05 4.0406115e-06 -408.48157 0 715600 -408.48157 -408.48157 1.6612686e-08 5.2559156e-08 -3.6541834e-08 3.3820737e-08 -408.48157 0 715700 -408.48157 -408.48157 -7.9707588e-09 -9.4780104e-09 -1.3708625e-08 -7.2564065e-10 -408.48157 0 715757 -408.48157 -408.48157 7.9284915e-10 6.1238478e-11 1.4805938e-10 2.1692496e-09 -408.48157 0 Loop time of 1.27104 on 1 procs for 821 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 = -408.474205067 -408.481569938 -408.481569938 Force two-norm initial, final = 1.17792 2.66278e-12 Force max component initial, final = 1.12355 1.85541e-12 Final line search alpha, max atom move = 1 1.85541e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 87.31 Neigh | 0.036878 | 0.036878 | 0.036878 | 0.0 | 2.90 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 2.18 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.09572 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715757 -408.36522 -408.36522 443.88919 -25.145296 -35.904718 1392.7176 -408.36522 0 715777 -408.3722 -408.3722 256.08988 13.850924 553.39882 201.01991 -408.3722 0 Loop time of 0.0657098 on 1 procs for 20 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.365221801 -408.37220186 -408.37220186 Force two-norm initial, final = 1.24553 0.5056 Force max component initial, final = 1.19192 0.473868 Final line search alpha, max atom move = 2.46035e-08 1.16588e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049332 | 0.049332 | 0.049332 | 0.0 | 75.08 Neigh | 0.0090363 | 0.0090363 | 0.0090363 | 0.0 | 13.75 Comm | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.005142 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 715777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715777 -408.2558 -408.2558 706.5673 -55.631715 557.02615 1618.3075 -408.2558 0 715800 -408.26482 -408.26482 -35.67338 -31.650924 -132.62519 57.255972 -408.26482 0 715900 -408.26753 -408.26753 -1.2758021 0.13816962 -1.2512103 -2.7143656 -408.26753 0 716000 -408.26754 -408.26754 -3.3889744 2.4121405 -1.8322031 -10.746861 -408.26754 0 716100 -408.26755 -408.26755 -0.54053693 0.23685988 0.24545919 -2.1039299 -408.26755 0 716200 -408.26755 -408.26755 0.009796452 -0.016363757 -0.05401619 0.099769303 -408.26755 0 716235 -408.26755 -408.26755 0.005246337 0.0038310442 0.0017199598 0.010188007 -408.26755 0 Loop time of 0.782876 on 1 procs for 458 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 = -408.255800092 -408.26754565 -408.26754565 Force two-norm initial, final = 1.51306 9.44799e-06 Force max component initial, final = 1.38523 8.72068e-06 Final line search alpha, max atom move = 1 8.72068e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61708 | 0.61708 | 0.61708 | 0.0 | 78.82 Neigh | 0.049426 | 0.049426 | 0.049426 | 0.0 | 6.31 Comm | 0.042728 | 0.042728 | 0.042728 | 0.0 | 5.46 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.06 Other | | 0.07308 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716235 -408.16281 -408.16281 415.1823 -96.271471 26.99843 1314.8199 -408.16281 0 716300 -408.16964 -408.16964 -19.926436 -20.558095 -13.644233 -25.576979 -408.16964 0 716400 -408.16976 -408.16976 -5.1590859 -7.697887 -6.0027817 -1.7765889 -408.16976 0 716500 -408.16976 -408.16976 -0.76642438 0.17973143 -1.0274255 -1.4515791 -408.16976 0 716600 -408.16976 -408.16976 0.7391614 1.7277113 -1.0988934 1.5886663 -408.16976 0 716700 -408.16976 -408.16976 0.5236973 0.45329243 0.31271216 0.8050873 -408.16976 0 716800 -408.16976 -408.16976 -0.0018665382 -0.061791668 0.0099224269 0.046269626 -408.16976 0 716900 -408.16976 -408.16976 0.0015380448 0.00096920768 0.0028469809 0.00079794568 -408.16976 0 717000 -408.16976 -408.16976 -3.3936981e-08 -2.7356064e-07 -5.2802172e-07 6.9977141e-07 -408.16976 0 717100 -408.16976 -408.16976 -1.5220035e-09 1.071554e-08 -1.3432528e-08 -1.8490228e-09 -408.16976 0 717118 -408.16976 -408.16976 1.0431143e-10 -2.3054161e-10 -2.8478459e-10 8.2826051e-10 -408.16976 0 Loop time of 1.20248 on 1 procs for 883 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 = -408.162810299 -408.16976291 -408.16976291 Force two-norm initial, final = 1.1771 2.5114e-12 Force max component initial, final = 1.12611 7.09273e-13 Final line search alpha, max atom move = 1 7.09273e-13 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 85.95 Neigh | 0.045734 | 0.045734 | 0.045734 | 0.0 | 3.80 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 2.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.09227 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 717118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717118 -408.17393 -408.17393 -17.236192 -6.2013682 6.1087351 -51.615943 -408.17393 0 717200 -408.17394 -408.17394 -0.029268807 -0.033780089 0.23687544 -0.29090177 -408.17394 0 717300 -408.17394 -408.17394 0.0047385863 0.0086879058 0.0035557002 0.001972153 -408.17394 0 717400 -408.17394 -408.17394 0.00062600174 0.00054852754 0.00093378772 0.00039568995 -408.17394 0 717500 -408.17394 -408.17394 6.9548931e-06 0.00010429641 9.4075694e-05 -0.00017750742 -408.17394 0 717600 -408.17394 -408.17394 -1.7257154e-09 -1.1735393e-09 -3.4718546e-09 -5.3175248e-10 -408.17394 0 717624 -408.17394 -408.17394 3.0932863e-10 -1.2903534e-08 1.7267092e-08 -3.4355725e-09 -408.17394 0 Loop time of 0.644238 on 1 procs for 506 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 = -408.17392879 -408.173940311 -408.173940311 Force two-norm initial, final = 0.046662 1.88042e-11 Force max component initial, final = 0.0442248 1.47942e-11 Final line search alpha, max atom move = 1 1.47942e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57725 | 0.57725 | 0.57725 | 0.0 | 89.60 Neigh | 0.0039332 | 0.0039332 | 0.0039332 | 0.0 | 0.61 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 2.34 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.04737 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 717624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717624 -408.08043 -408.08043 377.91509 -108.86886 42.132417 1200.4817 -408.08043 0 717700 -408.08609 -408.08609 -12.222748 -26.413246 12.893682 -23.148681 -408.08609 0 717800 -408.08618 -408.08618 -4.9329075 -4.9560275 -12.351999 2.5093041 -408.08618 0 717900 -408.08618 -408.08618 -1.521977 -1.3988547 -1.5951594 -1.5719167 -408.08618 0 718000 -408.08618 -408.08618 0.16465483 0.14343148 0.14960813 0.20092488 -408.08618 0 718100 -408.08618 -408.08618 -0.00082193397 -0.0011741542 -0.0014084112 0.00011676349 -408.08618 0 718160 -408.08618 -408.08618 -0.00079691865 -0.0011112736 0.00024823076 -0.0015277131 -408.08618 0 Loop time of 0.826723 on 1 procs for 536 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 = -408.080434757 -408.086181926 -408.086181926 Force two-norm initial, final = 1.0758 1.81823e-06 Force max component initial, final = 1.02856 1.30876e-06 Final line search alpha, max atom move = 1 1.30876e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7111 | 0.7111 | 0.7111 | 0.0 | 86.01 Neigh | 0.044411 | 0.044411 | 0.044411 | 0.0 | 5.37 Comm | 0.019203 | 0.019203 | 0.019203 | 0.0 | 2.32 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.05134 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718160 -408.00501 -408.00501 335.19663 -104.88453 47.995036 1062.4794 -408.00501 0 718200 -408.00919 -408.00919 -2.4119366 93.49338 19.044947 -119.77414 -408.00919 0 718300 -408.00948 -408.00948 -0.024270103 -0.29725472 -0.027291439 0.25173585 -408.00948 0 718400 -408.00948 -408.00948 0.50494536 2.3502615 -1.2891973 0.4537719 -408.00948 0 718500 -408.00948 -408.00948 -0.021936544 0.0038435697 -0.0020958778 -0.067557322 -408.00948 0 718600 -408.00948 -408.00948 -0.0018346366 -0.0043287401 0.00011416567 -0.0012893353 -408.00948 0 718614 -408.00948 -408.00948 4.2757698e-05 -0.00079263171 -0.00037336171 0.0012942665 -408.00948 0 Loop time of 0.598147 on 1 procs for 454 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 = -408.0050142 -408.009483869 -408.009483869 Force two-norm initial, final = 0.952419 1.90779e-06 Force max component initial, final = 0.910651 1.10921e-06 Final line search alpha, max atom move = 1 1.10921e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48489 | 0.48489 | 0.48489 | 0.0 | 81.07 Neigh | 0.051485 | 0.051485 | 0.051485 | 0.0 | 8.61 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 2.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.08 Other | | 0.04384 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 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 : 718614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718614 -407.94237 -407.94237 281.25329 -97.985034 44.583491 897.16142 -407.94237 0 718700 -407.94552 -407.94552 7.5310826 3.6383316 12.249439 6.7054774 -407.94552 0 718800 -407.94557 -407.94557 3.6678375 4.2159472 1.4665348 5.3210306 -407.94557 0 718900 -407.94557 -407.94557 -0.01270342 -0.14901512 0.036896039 0.074008819 -407.94557 0 719000 -407.94557 -407.94557 -0.0003418625 0.0046195816 -0.0045862793 -0.0010588898 -407.94557 0 719100 -407.94557 -407.94557 0.00013361551 0.0015878254 -0.0014036828 0.00021670395 -407.94557 0 719200 -407.94557 -407.94557 1.7940156e-07 -2.9847026e-08 4.8009111e-07 8.7960609e-08 -407.94557 0 719300 -407.94557 -407.94557 -7.8228756e-09 1.3123666e-08 -1.5188305e-08 -2.1403988e-08 -407.94557 0 719400 -407.94557 -407.94557 1.4481067e-09 -2.9434378e-09 6.6522326e-09 6.3552544e-10 -407.94557 0 719441 -407.94557 -407.94557 -1.3249979e-09 -1.1365581e-09 -3.7458799e-09 9.074444e-10 -407.94557 0 Loop time of 1.17916 on 1 procs for 827 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 = -407.942373629 -407.9455691 -407.9455691 Force two-norm initial, final = 0.804916 3.64076e-12 Force max component initial, final = 0.769212 3.21245e-12 Final line search alpha, max atom move = 1 3.21245e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 84.93 Neigh | 0.048138 | 0.048138 | 0.048138 | 0.0 | 4.08 Comm | 0.02846 | 0.02846 | 0.02846 | 0.0 | 2.41 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.07 Other | | 0.1002 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 719441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719441 -407.89173 -407.89173 230.28401 -83.852921 41.82456 732.88039 -407.89173 0 719442 -407.89173 -407.89173 230.28401 -83.852921 41.82456 732.88039 -407.89173 0 Loop time of 0.0541601 on 1 procs for 1 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.89172591 -407.89172591 -407.89172591 Force two-norm initial, final = 0.65735 0.65735 Force max component initial, final = 0.628541 0.628541 Final line search alpha, max atom move = 1.51728e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049971 | 0.049971 | 0.049971 | 0.0 | 92.26 Neigh | 0.001292 | 0.001292 | 0.001292 | 0.0 | 2.39 Comm | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.002073 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 719442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719442 -407.8489 -407.8489 411.75144 -157.26264 74.600763 1317.9162 -407.8489 0 719486 -407.85517 -407.85517 -10.85134 6.6088595 -3.5517798 -35.6111 -407.85517 0 Loop time of 0.100066 on 1 procs for 44 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.848897665 -407.855167594 -407.855167594 Force two-norm initial, final = 1.1829 0.0437775 Force max component initial, final = 1.13029 0.0305372 Final line search alpha, max atom move = 5.00978e-06 1.52985e-07 Iterations, force evaluations = 44 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067403 | 0.067403 | 0.067403 | 0.0 | 67.36 Neigh | 0.013292 | 0.013292 | 0.013292 | 0.0 | 13.28 Comm | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.05 Other | | 0.01674 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 719486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719486 -407.82833 -407.82833 106.54511 -38.782884 18.414027 340.0042 -407.82833 0 719500 -407.82892 -407.82892 -23.613305 -55.106293 48.73312 -64.466743 -407.82892 0 719600 -407.82952 -407.82952 7.9836944 8.0704489 12.568758 3.3118765 -407.82952 0 719700 -407.82953 -407.82953 3.6109091 1.0661383 5.3054553 4.4611338 -407.82953 0 719800 -407.82953 -407.82953 5.0008181 1.7498896 7.0343973 6.2181673 -407.82953 0 719900 -407.82953 -407.82953 0.40980671 0.38977082 0.46272058 0.37692872 -407.82953 0 720000 -407.82953 -407.82953 0.053879301 0.076125398 0.10689391 -0.021381411 -407.82953 0 720100 -407.82953 -407.82953 0.066518259 0.22824451 0.067806171 -0.096495904 -407.82953 0 720200 -407.82953 -407.82953 0.090623596 -0.12460784 0.095283558 0.30119507 -407.82953 0 720300 -407.82953 -407.82953 2.3557028e-05 0.0002414687 6.7673119e-05 -0.00023847074 -407.82953 0 720396 -407.82953 -407.82953 8.5871664e-07 3.1715794e-07 1.5905748e-06 6.6841722e-07 -407.82953 0 Loop time of 1.10477 on 1 procs for 910 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 = -407.828325256 -407.829533934 -407.829533934 Force two-norm initial, final = 0.31227 1.95172e-09 Force max component initial, final = 0.29172 1.36483e-09 Final line search alpha, max atom move = 1 1.36483e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93871 | 0.93871 | 0.93871 | 0.0 | 84.97 Neigh | 0.035159 | 0.035159 | 0.035159 | 0.0 | 3.18 Comm | 0.044868 | 0.044868 | 0.044868 | 0.0 | 4.06 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.08 Other | | 0.08496 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720396 -407.81669 -407.81669 56.218223 -22.080184 10.653361 180.08149 -407.81669 0 720400 -407.81672 -407.81672 -79.116928 -134.9622 -176.92848 74.539891 -407.81672 0 720500 -407.81682 -407.81682 1.3943359 0.29857158 2.0564093 1.828027 -407.81682 0 720600 -407.81682 -407.81682 0.48950467 0.92681692 0.63862599 -0.09692889 -407.81682 0 720700 -407.81682 -407.81682 0.036619976 0.0081879651 0.081627387 0.020044575 -407.81682 0 720781 -407.81682 -407.81682 0.0013688173 0.0076649519 0.0017301719 -0.0052886719 -407.81682 0 Loop time of 0.439638 on 1 procs for 385 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 = -407.816690955 -407.816823326 -407.816823326 Force two-norm initial, final = 0.161702 8.95956e-06 Force max component initial, final = 0.154529 6.57786e-06 Final line search alpha, max atom move = 1 6.57786e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37758 | 0.37758 | 0.37758 | 0.0 | 85.89 Neigh | 0.013735 | 0.013735 | 0.013735 | 0.0 | 3.12 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 2.77 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03568 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 720781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720781 -407.81674 -407.81674 0.38535643 0.56533221 -0.6265806 1.2173177 -407.81674 0 720800 -407.81674 -407.81674 -0.16129929 -0.17288318 -0.16294791 -0.14806677 -407.81674 0 720900 -407.81674 -407.81674 8.5738711e-06 -9.351813e-06 -2.5095541e-05 6.0168968e-05 -407.81674 0 721000 -407.81674 -407.81674 3.9433057e-08 -7.2224443e-08 7.3115875e-08 1.1740774e-07 -407.81674 0 721015 -407.81674 -407.81674 -4.3816709e-08 1.0483122e-08 -9.6559981e-08 -4.5373267e-08 -407.81674 0 Loop time of 0.250385 on 1 procs for 234 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 = -407.816736493 -407.816736499 -407.816736499 Force two-norm initial, final = 0.00130451 1.52198e-10 Force max component initial, final = 0.00104465 8.28637e-11 Final line search alpha, max atom move = 1 8.28637e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22262 | 0.22262 | 0.22262 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068216 | 0.0068216 | 0.0068216 | 0.0 | 2.72 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.09 Other | | 0.02066 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721015 -407.82914 -407.82914 -54.562915 22.583669 -11.786967 -174.48545 -407.82914 0 721100 -407.82927 -407.82927 -2.2265247 4.5302117 -0.11168405 -11.098102 -407.82927 0 721200 -407.82927 -407.82927 0.0067257286 0.067739753 -0.035334821 -0.012227747 -407.82927 0 721300 -407.82927 -407.82927 0.074376989 0.14160602 -0.067329986 0.14885493 -407.82927 0 721400 -407.82927 -407.82927 0.0074953556 -0.011588712 -0.090930582 0.12500536 -407.82927 0 721446 -407.82927 -407.82927 -0.00406135 -0.023095748 0.01128754 -0.00037584244 -407.82927 0 Loop time of 0.4934 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.829143671 -407.82927088 -407.82927088 Force two-norm initial, final = 0.156863 2.21584e-05 Force max component initial, final = 0.149736 1.98182e-05 Final line search alpha, max atom move = 1 1.98182e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4275 | 0.4275 | 0.4275 | 0.0 | 86.64 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 2.33 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 2.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.08 Other | | 0.04053 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 721446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721446 -407.85397 -407.85397 -108.35204 43.310818 -22.285094 -346.08185 -407.85397 0 721500 -407.85503 -407.85503 -9.487536 -30.933763 9.0013925 -6.5302373 -407.85503 0 721600 -407.85505 -407.85505 0.52025564 1.066409 -0.56735796 1.0617159 -407.85505 0 721700 -407.85506 -407.85506 0.33602218 -0.74675402 0.8135481 0.94127245 -407.85506 0 721800 -407.85506 -407.85506 -0.14151676 -0.14574883 -0.13971038 -0.13909108 -407.85506 0 721900 -407.85506 -407.85506 2.6059021e-05 -0.00010521902 0.00015808639 2.5309691e-05 -407.85506 0 722000 -407.85506 -407.85506 6.808404e-08 4.8858891e-07 -1.1748539e-06 8.9051714e-07 -407.85506 0 722100 -407.85506 -407.85506 -1.3425957e-08 1.896419e-08 1.3662801e-08 -7.2904861e-08 -407.85506 0 722107 -407.85506 -407.85506 2.5970434e-08 5.3491263e-08 5.4633583e-08 -3.0213542e-08 -407.85506 0 Loop time of 0.960792 on 1 procs for 661 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 = -407.853966394 -407.855055178 -407.855055178 Force two-norm initial, final = 0.310937 7.29601e-11 Force max component initial, final = 0.296974 4.68763e-11 Final line search alpha, max atom move = 1 4.68763e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83451 | 0.83451 | 0.83451 | 0.0 | 86.86 Neigh | 0.030641 | 0.030641 | 0.030641 | 0.0 | 3.19 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 2.24 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.07334 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 722107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722107 -407.89191 -407.89191 -160.81343 62.167762 -31.589773 -513.01827 -407.89191 0 722200 -407.89303 -407.89303 22.408191 30.209405 2.8745282 34.14064 -407.89303 0 722300 -407.89304 -407.89304 0.52691977 1.5932413 0.59230344 -0.60478538 -407.89304 0 722400 -407.89304 -407.89304 -0.24442915 -0.37625063 -0.28350327 -0.073533554 -407.89304 0 722500 -407.89304 -407.89304 -0.0075998116 0.034099419 -0.044134405 -0.012764449 -407.89304 0 722600 -407.89304 -407.89304 -7.0186392e-06 2.2066428e-05 -4.036668e-05 -2.7556648e-06 -407.89304 0 722700 -407.89304 -407.89304 -5.1381728e-07 -7.0992224e-07 -3.630553e-07 -4.684743e-07 -407.89304 0 722740 -407.89304 -407.89304 2.7450871e-09 1.0519788e-09 4.0217647e-09 3.1615179e-09 -407.89304 0 Loop time of 0.736742 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.891907162 -407.893035927 -407.893035927 Force two-norm initial, final = 0.460682 5.63261e-12 Force max component initial, final = 0.440168 3.45013e-12 Final line search alpha, max atom move = 1 3.45013e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62407 | 0.62407 | 0.62407 | 0.0 | 84.71 Neigh | 0.031452 | 0.031452 | 0.031452 | 0.0 | 4.27 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 2.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.05895 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722740 -407.94267 -407.94267 -216.30995 69.994127 -39.531783 -679.39218 -407.94267 0 722800 -407.94459 -407.94459 -47.279044 -104.88162 29.858547 -66.814055 -407.94459 0 722900 -407.94466 -407.94466 0.15021943 -0.26641964 0.31343605 0.40364188 -407.94466 0 723000 -407.94466 -407.94466 1.8471022 2.7323027 2.4462505 0.36275332 -407.94466 0 723100 -407.94466 -407.94466 -1.0010577 -0.74118988 -1.1012114 -1.1607718 -407.94466 0 723200 -407.94466 -407.94466 0.016563694 -0.0048417365 0.017174584 0.037358234 -407.94466 0 723300 -407.94466 -407.94466 0.017744987 0.017731752 0.023814095 0.011689114 -407.94466 0 723400 -407.94466 -407.94466 0.0092828362 0.021155893 0.00036400932 0.0063286068 -407.94466 0 723500 -407.94466 -407.94466 6.4540568e-06 1.5139415e-05 -1.0182102e-06 5.240966e-06 -407.94466 0 723600 -407.94466 -407.94466 2.6496304e-08 3.6881254e-08 2.1440581e-08 2.1167076e-08 -407.94466 0 723676 -407.94466 -407.94466 6.5523038e-09 8.0196925e-09 2.640677e-09 8.996542e-09 -407.94466 0 Loop time of 1.15905 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.942666695 -407.944657812 -407.944657812 Force two-norm initial, final = 0.608659 1.14843e-11 Force max component initial, final = 0.58281 7.718e-12 Final line search alpha, max atom move = 1 7.718e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99073 | 0.99073 | 0.99073 | 0.0 | 85.48 Neigh | 0.036489 | 0.036489 | 0.036489 | 0.0 | 3.15 Comm | 0.033086 | 0.033086 | 0.033086 | 0.0 | 2.85 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.09 Other | | 0.09753 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 723676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723676 -408.00526 -408.00526 -259.38491 88.880509 -43.677148 -823.35809 -408.00526 0 723700 -408.00819 -408.00819 -37.360159 -32.866728 -16.85905 -62.354699 -408.00819 0 723800 -408.00844 -408.00844 -1.8951734 4.345891 -4.4343547 -5.5970566 -408.00844 0 723900 -408.00845 -408.00845 -1.3675946 -1.4959311 -0.91905961 -1.687793 -408.00845 0 724000 -408.00845 -408.00845 0.40965939 -0.1198253 0.83856373 0.51023974 -408.00845 0 724100 -408.00845 -408.00845 0.001258813 -0.0030756012 -0.0027272262 0.0095792663 -408.00845 0 724200 -408.00845 -408.00845 5.8784358e-05 -4.2048363e-05 0.0001705509 4.7850535e-05 -408.00845 0 724300 -408.00845 -408.00845 0.00020259971 0.0002716427 0.00019939999 0.00013675645 -408.00845 0 724400 -408.00845 -408.00845 -8.5661679e-09 -1.146403e-07 -1.4627849e-08 1.0356965e-07 -408.00845 0 724500 -408.00845 -408.00845 2.7478254e-09 3.6525204e-09 1.9793937e-09 2.611562e-09 -408.00845 0 724507 -408.00845 -408.00845 -7.9782639e-09 -1.6130152e-08 -5.7164331e-11 -7.7474758e-09 -408.00845 0 Loop time of 1.10447 on 1 procs for 831 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 = -408.005255803 -408.008446927 -408.008446927 Force two-norm initial, final = 0.738354 1.59754e-11 Force max component initial, final = 0.70614 1.38282e-11 Final line search alpha, max atom move = 1 1.38282e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92282 | 0.92282 | 0.92282 | 0.0 | 83.55 Neigh | 0.05368 | 0.05368 | 0.05368 | 0.0 | 4.86 Comm | 0.044684 | 0.044684 | 0.044684 | 0.0 | 4.05 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.08225 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 724507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724507 -408.08047 -408.08047 -304.47738 91.049483 -44.577419 -959.90421 -408.08047 0 724600 -408.08458 -408.08458 9.2139227 10.624167 22.487364 -5.4697631 -408.08458 0 724700 -408.08461 -408.08461 1.6309592 3.2757291 -1.3428329 2.9599813 -408.08461 0 724800 -408.08461 -408.08461 1.2712458 -0.4609512 0.81226835 3.4624202 -408.08461 0 724900 -408.08461 -408.08461 0.03816515 -0.099088438 0.10680825 0.10677564 -408.08461 0 725000 -408.08461 -408.08461 0.10096179 -0.21982951 0.59801047 -0.075295575 -408.08461 0 725100 -408.08461 -408.08461 0.013469045 0.14679085 -0.1557893 0.049405585 -408.08461 0 725200 -408.08461 -408.08461 0.0052902065 0.031067629 -0.0080792667 -0.0071177425 -408.08461 0 725271 -408.08461 -408.08461 0.0031833862 0.0027826104 0.0029422663 0.003825282 -408.08461 0 Loop time of 0.922398 on 1 procs for 764 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 = -408.080468188 -408.08461167 -408.08461167 Force two-norm initial, final = 0.859847 6.11866e-06 Force max component initial, final = 0.82301 3.28007e-06 Final line search alpha, max atom move = 1 3.28007e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76201 | 0.76201 | 0.76201 | 0.0 | 82.61 Neigh | 0.039167 | 0.039167 | 0.039167 | 0.0 | 4.25 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 2.73 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.08 Other | | 0.09515 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 725271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725271 -408.1669 -408.1669 -342.24782 91.286941 -41.851523 -1076.1789 -408.1669 0 725273 -408.16715 -408.16715 298.46732 448.87765 378.90272 67.621585 -408.16715 0 Loop time of 0.0225301 on 1 procs for 2 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.166901064 -408.167152715 -408.167152715 Force two-norm initial, final = 0.963402 0.571083 Force max component initial, final = 0.922399 0.384543 Final line search alpha, max atom move = 2.33109e-08 8.96404e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019287 | 0.019287 | 0.019287 | 0.0 | 85.61 Neigh | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 4.51 Comm | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001608 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 725273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725273 -408.24774 -408.24774 -38.896409 517.50276 350.39243 -984.58442 -408.24774 0 725300 -408.26742 -408.26742 71.570685 59.209041 81.843179 73.659834 -408.26742 0 725400 -408.26935 -408.26935 -3.9701045 -2.7947714 -0.52457656 -8.5909656 -408.26935 0 725500 -408.26936 -408.26936 2.4224087 2.7612727 -2.1460076 6.6519611 -408.26936 0 725600 -408.26937 -408.26937 -0.21190304 0.79549015 -0.37513664 -1.0560626 -408.26937 0 725700 -408.26937 -408.26937 0.5161834 1.1779058 0.93891199 -0.56826763 -408.26937 0 725800 -408.26937 -408.26937 -0.45707009 -0.51908992 -0.5385873 -0.31353304 -408.26937 0 725900 -408.26937 -408.26937 0.077549392 0.077623943 -0.089591867 0.2446161 -408.26937 0 726000 -408.26937 -408.26937 0.13169106 0.059008982 -0.36337701 0.6994412 -408.26937 0 726100 -408.26937 -408.26937 0.00041431312 0.00046990804 0.00067917604 9.3855277e-05 -408.26937 0 726200 -408.26937 -408.26937 3.708128e-06 -5.9786194e-05 4.652861e-05 2.4381968e-05 -408.26937 0 726300 -408.26937 -408.26937 1.4093655e-05 1.0609548e-05 1.7710578e-05 1.3960837e-05 -408.26937 0 726400 -408.26937 -408.26937 -6.9137316e-08 -9.141948e-08 -4.3195706e-08 -7.2796763e-08 -408.26937 0 726415 -408.26937 -408.26937 2.0919601e-10 7.1036272e-10 2.3515924e-09 -2.4343671e-09 -408.26937 0 Loop time of 2.02032 on 1 procs for 1142 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 = -408.247744746 -408.269367018 -408.269367018 Force two-norm initial, final = 1.1272 3.64557e-12 Force max component initial, final = 0.843505 2.0861e-12 Final line search alpha, max atom move = 1 2.0861e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6974 | 1.6974 | 1.6974 | 0.0 | 84.02 Neigh | 0.045757 | 0.045757 | 0.045757 | 0.0 | 2.26 Comm | 0.054482 | 0.054482 | 0.054482 | 0.0 | 2.70 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.06 Other | | 0.2211 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726415 -408.36641 -408.36641 -388.31163 57.594343 -7.4618278 -1215.0674 -408.36641 0 726500 -408.3735 -408.3735 8.1965919 15.531814 -39.082733 48.140695 -408.3735 0 726600 -408.37363 -408.37363 -4.4854786 -1.6961483 -5.1422035 -6.618084 -408.37363 0 726700 -408.37363 -408.37363 -0.20417212 -1.0193321 0.58934846 -0.18253276 -408.37363 0 726800 -408.37363 -408.37363 0.11100586 0.021635436 0.14192504 0.1694571 -408.37363 0 726900 -408.37363 -408.37363 0.0077262603 0.017456091 0.0027130219 0.0030096683 -408.37363 0 727000 -408.37363 -408.37363 0.00058225768 0.00083095544 4.6419054e-06 0.00091117571 -408.37363 0 727100 -408.37363 -408.37363 3.1538447e-05 -3.1020904e-06 4.4352743e-05 5.3364687e-05 -408.37363 0 727200 -408.37363 -408.37363 -2.6291572e-09 -4.71538e-08 -2.3910775e-08 6.3177103e-08 -408.37363 0 727263 -408.37363 -408.37363 -7.0374899e-09 -9.4945586e-09 -6.2262631e-09 -5.3916481e-09 -408.37363 0 Loop time of 1.45477 on 1 procs for 848 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 = -408.366409093 -408.373631292 -408.373631292 Force two-norm initial, final = 1.08596 1.23627e-11 Force max component initial, final = 1.04067 8.12694e-12 Final line search alpha, max atom move = 1 8.12694e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 85.39 Neigh | 0.038108 | 0.038108 | 0.038108 | 0.0 | 2.62 Comm | 0.03556 | 0.03556 | 0.03556 | 0.0 | 2.44 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.1377 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 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 : 727263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727263 -408.47327 -408.47327 -390.82339 19.732261 24.258908 -1216.4613 -408.47327 0 727300 -408.48012 -408.48012 -10.424031 -60.10353 -1.8200136 30.651452 -408.48012 0 727400 -408.48044 -408.48044 -1.4350795 -1.8304842 -11.614074 9.1393197 -408.48044 0 727500 -408.48044 -408.48044 -1.6133119 -1.2195102 -2.3193475 -1.3010779 -408.48044 0 727600 -408.48044 -408.48044 -1.7249756 -1.9828258 -1.961631 -1.23047 -408.48044 0 727700 -408.48044 -408.48044 -0.066053729 -1.0355275 0.8509175 -0.013551165 -408.48044 0 727800 -408.48044 -408.48044 -0.011335703 -0.0066956442 -0.014763602 -0.012547863 -408.48044 0 727900 -408.48044 -408.48044 -0.0005164953 -0.00097653036 -0.00060139755 2.8442001e-05 -408.48044 0 727978 -408.48044 -408.48044 0.0001410996 0.00023677149 0.00043010455 -0.00024357725 -408.48044 0 Loop time of 1.052 on 1 procs for 715 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 = -408.473266939 -408.480444592 -408.480444592 Force two-norm initial, final = 1.08728 4.71916e-07 Force max component initial, final = 1.04146 3.68091e-07 Final line search alpha, max atom move = 1 3.68091e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86355 | 0.86355 | 0.86355 | 0.0 | 82.09 Neigh | 0.072872 | 0.072872 | 0.072872 | 0.0 | 6.93 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 2.98 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.08 Other | | 0.0832 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 727978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727978 -408.57767 -408.57767 -373.92424 -33.34097 68.716357 -1157.1481 -408.57767 0 728000 -408.58373 -408.58373 -25.008833 -42.786722 -27.950541 -4.2892356 -408.58373 0 728100 -408.58427 -408.58427 -1.7161438 -0.17876229 -2.3173366 -2.6523324 -408.58427 0 728200 -408.58428 -408.58428 0.04888582 0.25256119 -0.76882822 0.66292449 -408.58428 0 728300 -408.58428 -408.58428 -0.5543566 -0.60134931 -0.31932676 -0.74239372 -408.58428 0 728400 -408.58428 -408.58428 -0.015159265 0.19698015 -0.35896701 0.11650906 -408.58428 0 728500 -408.58428 -408.58428 0.004948596 0.0038801234 0.0054174476 0.0055482169 -408.58428 0 728581 -408.58428 -408.58428 0.0001557434 0.00011727073 0.00026533953 8.4619956e-05 -408.58428 0 Loop time of 0.820394 on 1 procs for 603 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.57767212 -408.584280724 -408.584280724 Force two-norm initial, final = 1.03693 3.45972e-07 Force max component initial, final = 0.990318 2.26995e-07 Final line search alpha, max atom move = 1 2.26995e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68279 | 0.68279 | 0.68279 | 0.0 | 83.23 Neigh | 0.047906 | 0.047906 | 0.047906 | 0.0 | 5.84 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 2.91 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.06508 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 728581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728581 -408.67298 -408.67298 -334.91019 -100.32515 125.40535 -1029.8108 -408.67298 0 728600 -408.67757 -408.67757 245.2135 -15.436326 334.95168 416.12515 -408.67757 0 728700 -408.67825 -408.67825 -2.1693506 1.7926543 -0.78679248 -7.5139137 -408.67825 0 728800 -408.67829 -408.67829 -1.0727459 -1.7202901 -0.20747391 -1.2904737 -408.67829 0 728900 -408.67829 -408.67829 0.85470513 0.38761696 0.49141827 1.6850802 -408.67829 0 729000 -408.67829 -408.67829 -0.0012769557 -0.0052019656 -0.042233792 0.043604891 -408.67829 0 729051 -408.67829 -408.67829 8.3668418e-06 -3.4969008e-05 -0.00017246907 0.0002325386 -408.67829 0 Loop time of 0.666218 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672980458 -408.678292014 -408.678292014 Force two-norm initial, final = 0.932021 4.01148e-07 Force max component initial, final = 0.881045 1.98994e-07 Final line search alpha, max atom move = 1 1.98994e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52862 | 0.52862 | 0.52862 | 0.0 | 79.35 Neigh | 0.060647 | 0.060647 | 0.060647 | 0.0 | 9.10 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 3.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.08 Other | | 0.05577 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 101 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 : 729051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729051 -408.75191 -408.75191 -273.60381 -176.39557 191.27699 -835.69286 -408.75191 0 729100 -408.75532 -408.75532 -2.278753 -1.7169889 3.8365187 -8.9557887 -408.75532 0 729200 -408.75546 -408.75546 -1.1996622 -2.1096686 -0.63174514 -0.85757303 -408.75546 0 729300 -408.75546 -408.75546 -1.4033995 -1.522587 -0.50738808 -2.1802233 -408.75546 0 729400 -408.75546 -408.75546 -0.8956208 -1.042718 -1.4588863 -0.1852581 -408.75546 0 729500 -408.75546 -408.75546 0.0090888356 -0.049451781 -0.43992249 0.51664078 -408.75546 0 729600 -408.75546 -408.75546 -0.00013464491 0.0027151284 -0.0023927025 -0.00072636064 -408.75546 0 729649 -408.75546 -408.75546 -0.00019493042 0.0036368942 -0.004452375 0.00023068946 -408.75546 0 Loop time of 0.80767 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.751914975 -408.75545763 -408.75545763 Force two-norm initial, final = 0.781109 5.07009e-06 Force max component initial, final = 0.714767 3.80651e-06 Final line search alpha, max atom move = 1 3.80651e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68102 | 0.68102 | 0.68102 | 0.0 | 84.32 Neigh | 0.035316 | 0.035316 | 0.035316 | 0.0 | 4.37 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 2.92 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.06691 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729649 -408.80834 -408.80834 -194.10931 -252.99133 259.73913 -589.07574 -408.80834 0 729700 -408.81008 -408.81008 48.825373 34.751484 74.805172 36.919465 -408.81008 0 729800 -408.81013 -408.81013 0.52891518 0.62881542 0.47415224 0.48377789 -408.81013 0 729900 -408.81013 -408.81013 -0.16146169 -0.22469581 -0.075593893 -0.18409536 -408.81013 0 730000 -408.81013 -408.81013 0.0094643281 0.0052768136 0.0071027054 0.016013465 -408.81013 0 730094 -408.81013 -408.81013 9.1287804e-09 -1.5881529e-08 1.3355838e-07 -9.0290513e-08 -408.81013 0 Loop time of 0.614082 on 1 procs for 445 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 = -408.808335752 -408.810133518 -408.810133518 Force two-norm initial, final = 0.612468 1.44117e-10 Force max component initial, final = 0.503725 1.1416e-10 Final line search alpha, max atom move = 1 1.1416e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51033 | 0.51033 | 0.51033 | 0.0 | 83.10 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 5.63 Comm | 0.01802 | 0.01802 | 0.01802 | 0.0 | 2.93 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.05054 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730094 -408.83816 -408.83816 -99.704307 -309.11942 322.3046 -312.2981 -408.83816 0 730100 -408.83859 -408.83859 -5.9496711 12.186217 -57.249739 27.214509 -408.83859 0 730200 -408.83873 -408.83873 -15.338488 -21.804629 -16.556582 -7.6542541 -408.83873 0 730300 -408.83874 -408.83874 0.42065331 0.21492646 0.38888082 0.65815264 -408.83874 0 730400 -408.83874 -408.83874 0.017868466 -0.023301814 -0.096097352 0.17300457 -408.83874 0 730500 -408.83874 -408.83874 0.029129335 0.030398183 0.034592334 0.022397488 -408.83874 0 730600 -408.83874 -408.83874 -1.9519682e-05 -3.4211792e-06 -1.0157551e-05 -4.4980315e-05 -408.83874 0 730700 -408.83874 -408.83874 6.9689053e-08 6.0781766e-08 6.1120298e-08 8.7165096e-08 -408.83874 0 730800 -408.83874 -408.83874 2.4075887e-09 2.6674613e-09 2.350552e-09 2.2047527e-09 -408.83874 0 730835 -408.83874 -408.83874 -1.8131638e-09 -6.4869508e-09 1.3090368e-09 -2.6157754e-10 -408.83874 0 Loop time of 0.959183 on 1 procs for 741 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 = -408.838163072 -408.838735052 -408.838735052 Force two-norm initial, final = 0.473784 5.98247e-12 Force max component initial, final = 0.275565 5.54706e-12 Final line search alpha, max atom move = 1 5.54706e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82734 | 0.82734 | 0.82734 | 0.0 | 86.25 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.74 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 2.74 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.08 Other | | 0.07826 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 730835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730835 -408.84394 -408.84394 -18.608011 -364.09083 366.38853 -58.121731 -408.84394 0 730900 -408.84406 -408.84406 0.48583962 1.3216773 0.86694464 -0.73110305 -408.84406 0 731000 -408.84406 -408.84406 -0.072241469 -0.31094812 0.20220667 -0.10798296 -408.84406 0 731100 -408.84406 -408.84406 -0.10852549 -0.084937509 -0.23068866 -0.0099502998 -408.84406 0 731200 -408.84406 -408.84406 -0.095376262 0.085973377 -0.19811926 -0.17398291 -408.84406 0 731300 -408.84406 -408.84406 7.2596635e-05 5.8115845e-05 -3.6988082e-06 0.00016337287 -408.84406 0 731386 -408.84406 -408.84406 1.3989528e-06 3.0552808e-06 -2.3076001e-07 1.3723376e-06 -408.84406 0 Loop time of 0.68569 on 1 procs for 551 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 = -408.843944932 -408.844061922 -408.844061922 Force two-norm initial, final = 0.444661 4.24128e-09 Force max component initial, final = 0.313234 2.61281e-09 Final line search alpha, max atom move = 1 2.61281e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6009 | 0.6009 | 0.6009 | 0.0 | 87.63 Neigh | 0.0058231 | 0.0058231 | 0.0058231 | 0.0 | 0.85 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 2.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.05919 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 731386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731386 -408.83071 -408.83071 45.52882 -391.11122 376.17972 151.51796 -408.83071 0 731387 -408.83071 -408.83071 45.52882 -391.11122 376.17972 151.51796 -408.83071 0 Loop time of 0.0284839 on 1 procs for 1 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.830708705 -408.830708705 -408.830708705 Force two-norm initial, final = 0.483537 0.483537 Force max component initial, final = 0.334365 0.334365 Final line search alpha, max atom move = 2.8522e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025167 | 0.025167 | 0.025167 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002489 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 731387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731387 -408.80183 -408.80183 150.60269 -778.70547 763.69627 466.81728 -408.80183 0 731400 -408.80312 -408.80312 -13.280088 -3.1133611 -22.851542 -13.87536 -408.80312 0 731500 -408.8033 -408.8033 0.030527151 -0.39329359 -0.32958807 0.81446311 -408.8033 0 731600 -408.8033 -408.8033 -0.0081712403 -0.25947162 0.035064574 0.19989333 -408.8033 0 731700 -408.8033 -408.8033 -0.050793806 -0.11068894 -0.019077975 -0.022614508 -408.8033 0 731800 -408.8033 -408.8033 0.041397051 0.1534599 -0.019805674 -0.0094630769 -408.8033 0 731885 -408.8033 -408.8033 -0.00062306784 -0.0012776576 -0.00031496156 -0.00027658436 -408.8033 0 Loop time of 0.6603 on 1 procs for 498 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 = -408.801832222 -408.803301323 -408.803301323 Force two-norm initial, final = 1.02237 1.38836e-06 Force max component initial, final = 0.665723 1.09317e-06 Final line search alpha, max atom move = 1 1.09317e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56976 | 0.56976 | 0.56976 | 0.0 | 86.29 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 2.27 Comm | 0.018448 | 0.018448 | 0.018448 | 0.0 | 2.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.05634 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 731885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731885 -408.76867 -408.76867 125.47749 -351.71971 351.3466 376.80559 -408.76867 0 731900 -408.76936 -408.76936 -7.9302159 -85.287063 89.708052 -28.211637 -408.76936 0 732000 -408.76945 -408.76945 -56.049163 -33.369096 -71.905718 -62.872676 -408.76945 0 732100 -408.76946 -408.76946 0.40114608 0.96922347 -0.72327447 0.95748924 -408.76946 0 732200 -408.76946 -408.76946 0.067644396 0.22069786 0.004887834 -0.022652504 -408.76946 0 732264 -408.76946 -408.76946 0.0078394019 -0.034643283 0.053036849 0.005124639 -408.76946 0 Loop time of 0.503472 on 1 procs for 379 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.76867391 -408.769455498 -408.769455498 Force two-norm initial, final = 0.543617 5.4616e-05 Force max component initial, final = 0.322169 4.53405e-05 Final line search alpha, max atom move = 1 4.53405e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 83.04 Neigh | 0.028347 | 0.028347 | 0.028347 | 0.0 | 5.63 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.08 Other | | 0.04159 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732264 -408.73279 -408.73279 136.81278 -300.90495 308.00581 403.33747 -408.73279 0 732300 -408.73356 -408.73356 13.249068 34.718358 -61.21565 66.244495 -408.73356 0 732400 -408.73361 -408.73361 -0.48981725 -0.34218321 -1.396849 0.26958047 -408.73361 0 732500 -408.73361 -408.73361 0.65252887 1.0137748 0.99598927 -0.052177482 -408.73361 0 732600 -408.73361 -408.73361 -0.0035763374 -0.18027706 0.16599025 0.0035577928 -408.73361 0 732700 -408.73361 -408.73361 0.023556227 0.036739157 0.02324563 0.010683894 -408.73361 0 732800 -408.73361 -408.73361 0.00053974152 0.0028459644 -0.0010196913 -0.00020704846 -408.73361 0 732900 -408.73361 -408.73361 4.7155339e-07 -1.7649019e-06 5.7328147e-06 -2.5532526e-06 -408.73361 0 732957 -408.73361 -408.73361 6.7447762e-06 7.4084919e-06 8.5191448e-06 4.3066918e-06 -408.73361 0 Loop time of 0.933015 on 1 procs for 693 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 = -408.732787372 -408.733608572 -408.733608572 Force two-norm initial, final = 0.51615 1.18201e-08 Force max component initial, final = 0.344885 7.28403e-09 Final line search alpha, max atom move = 1 7.28403e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79307 | 0.79307 | 0.79307 | 0.0 | 85.00 Neigh | 0.026642 | 0.026642 | 0.026642 | 0.0 | 2.86 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.08 Other | | 0.08669 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732957 -408.70114 -408.70114 121.43945 -238.60308 248.43054 354.49091 -408.70114 0 733000 -408.70175 -408.70175 26.16222 75.450362 44.397038 -41.360739 -408.70175 0 733100 -408.70178 -408.70178 -0.67343732 -0.65088723 -0.573402 -0.79602273 -408.70178 0 733200 -408.70178 -408.70178 0.10378139 0.17667339 0.08044007 0.054230704 -408.70178 0 733300 -408.70178 -408.70178 0.00088908622 -0.0018447561 0.0011613459 0.0033506689 -408.70178 0 733400 -408.70178 -408.70178 3.7232638e-07 1.9032973e-07 5.1039192e-07 4.162575e-07 -408.70178 0 733498 -408.70178 -408.70178 1.120426e-09 6.8221083e-10 7.9134489e-10 1.8877223e-09 -408.70178 0 Loop time of 0.715784 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.701138248 -408.701780699 -408.701780699 Force two-norm initial, final = 0.43385 2.82571e-12 Force max component initial, final = 0.303148 1.61419e-12 Final line search alpha, max atom move = 1 1.61419e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61057 | 0.61057 | 0.61057 | 0.0 | 85.30 Neigh | 0.024236 | 0.024236 | 0.024236 | 0.0 | 3.39 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 2.80 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.08 Other | | 0.06031 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733498 -408.67625 -408.67625 97.140405 -174.74326 181.78443 284.38005 -408.67625 0 733500 -408.6763 -408.6763 -6.1692634 22.976816 12.223856 -53.708461 -408.6763 0 733600 -408.67665 -408.67665 0.15175339 0.45014937 -0.57628869 0.58139951 -408.67665 0 733700 -408.67665 -408.67665 -0.06621233 -1.2257238 0.2718065 0.7552803 -408.67665 0 733800 -408.67665 -408.67665 -0.033553424 0.21710324 -0.32473959 0.00697608 -408.67665 0 733900 -408.67665 -408.67665 -0.0021123804 -0.0021445762 -0.0031136001 -0.0010789649 -408.67665 0 734000 -408.67665 -408.67665 -2.8071858e-06 -3.6466122e-06 6.3820757e-06 -1.1157021e-05 -408.67665 0 734100 -408.67665 -408.67665 -3.0140066e-06 -2.1641709e-06 -3.9090411e-06 -2.9688076e-06 -408.67665 0 734200 -408.67665 -408.67665 -9.6930949e-09 -1.602867e-08 -1.511196e-08 2.0613455e-09 -408.67665 0 734264 -408.67665 -408.67665 8.0265283e-09 3.473672e-08 -5.0999334e-09 -5.557202e-09 -408.67665 0 Loop time of 0.997336 on 1 procs for 766 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 = -408.676252144 -408.676647534 -408.676647534 Force two-norm initial, final = 0.333907 3.04973e-11 Force max component initial, final = 0.243214 2.97148e-11 Final line search alpha, max atom move = 1 2.97148e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85776 | 0.85776 | 0.85776 | 0.0 | 86.01 Neigh | 0.027931 | 0.027931 | 0.027931 | 0.0 | 2.80 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 2.75 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.08 Other | | 0.08319 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734264 -408.66064 -408.66064 61.591545 -104.51089 110.27391 179.01161 -408.66064 0 734300 -408.66079 -408.66079 5.6439771 8.0541151 3.5545164 5.3232998 -408.66079 0 734400 -408.66079 -408.66079 1.3320792 2.7141773 -0.49630068 1.778361 -408.66079 0 734500 -408.6608 -408.6608 0.22385924 0.021746925 0.48288332 0.16694749 -408.6608 0 734600 -408.6608 -408.6608 0.59770322 -0.1752169 1.3521528 0.61617373 -408.6608 0 734700 -408.6608 -408.6608 0.0051837015 0.026733097 -0.0055274183 -0.0056545746 -408.6608 0 734800 -408.6608 -408.6608 -3.1250631e-06 0.0001578814 -0.00029346772 0.00012621113 -408.6608 0 734900 -408.6608 -408.6608 5.303173e-08 1.3100752e-06 2.5471767e-06 -3.6981567e-06 -408.6608 0 735000 -408.6608 -408.6608 4.5242898e-07 3.1896796e-07 5.5876675e-07 4.7955222e-07 -408.6608 0 735052 -408.6608 -408.6608 -2.1716184e-10 7.6888564e-10 9.7573411e-09 -1.1177712e-08 -408.6608 0 Loop time of 1.23828 on 1 procs for 788 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 = -408.660638615 -408.660795188 -408.660795188 Force two-norm initial, final = 0.206488 1.53991e-11 Force max component initial, final = 0.15311 9.56001e-12 Final line search alpha, max atom move = 1 9.56001e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 87.28 Neigh | 0.033062 | 0.033062 | 0.033062 | 0.0 | 2.67 Comm | 0.039492 | 0.039492 | 0.039492 | 0.0 | 3.19 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.07 Other | | 0.08391 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735052 -408.65586 -408.65586 18.59501 -37.695068 37.044135 56.435961 -408.65586 0 735100 -408.65588 -408.65588 2.1584979 5.5655429 2.4712752 -1.5613243 -408.65588 0 735200 -408.65588 -408.65588 -0.175942 -0.49369551 -0.044425559 0.010295086 -408.65588 0 735300 -408.65588 -408.65588 -0.0038699086 0.012537122 -0.040600826 0.016453979 -408.65588 0 735400 -408.65588 -408.65588 -0.0010243169 -0.0007851195 -0.0032382247 0.00095039339 -408.65588 0 735500 -408.65588 -408.65588 -2.6108025e-07 -2.1354182e-07 -2.5361389e-07 -3.1608505e-07 -408.65588 0 735600 -408.65588 -408.65588 2.442282e-09 1.9700191e-08 6.5416317e-09 -1.8914977e-08 -408.65588 0 735700 -408.65588 -408.65588 3.1454867e-09 2.8384906e-09 3.9894692e-09 2.6085003e-09 -408.65588 0 735706 -408.65588 -408.65588 2.2737434e-09 5.8031396e-10 2.646674e-09 3.5942421e-09 -408.65588 0 Loop time of 0.774727 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.65586276 -408.65587961 -408.65587961 Force two-norm initial, final = 0.0680244 4.81468e-12 Force max component initial, final = 0.0482723 3.07429e-12 Final line search alpha, max atom move = 1 3.07429e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68336 | 0.68336 | 0.68336 | 0.0 | 88.21 Neigh | 0.0047531 | 0.0047531 | 0.0047531 | 0.0 | 0.61 Comm | 0.020541 | 0.020541 | 0.020541 | 0.0 | 2.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.08 Other | | 0.06526 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735706 -408.66156 -408.66156 -21.11745 36.965533 -36.057884 -64.259998 -408.66156 0 735800 -408.66158 -408.66158 0.38731563 0.44563959 0.18953911 0.5267682 -408.66158 0 735900 -408.66158 -408.66158 -0.23253263 0.030733244 -0.33975077 -0.38858037 -408.66158 0 736000 -408.66158 -408.66158 -0.0017334015 -0.0039743288 0.032742609 -0.033968484 -408.66158 0 736100 -408.66158 -408.66158 -0.00012062511 -0.00021281646 -0.00019681853 4.7759652e-05 -408.66158 0 736200 -408.66158 -408.66158 6.9343499e-08 6.6008875e-08 8.0874108e-08 6.1147515e-08 -408.66158 0 736233 -408.66158 -408.66158 -4.7224214e-09 -1.3045055e-08 -5.9698163e-09 4.8476075e-09 -408.66158 0 Loop time of 0.641451 on 1 procs for 527 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 = -408.661557616 -408.6615771 -408.6615771 Force two-norm initial, final = 0.0724508 1.47688e-11 Force max component initial, final = 0.0549654 1.11577e-11 Final line search alpha, max atom move = 1 1.11577e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56091 | 0.56091 | 0.56091 | 0.0 | 87.44 Neigh | 0.0095613 | 0.0095613 | 0.0095613 | 0.0 | 1.49 Comm | 0.01698 | 0.01698 | 0.01698 | 0.0 | 2.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.05333 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 736233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736233 -408.67765 -408.67765 -60.801891 106.25223 -107.51109 -181.14681 -408.67765 0 736300 -408.67781 -408.67781 -7.6449698 1.5792678 -15.983362 -8.5308149 -408.67781 0 736400 -408.67781 -408.67781 1.0027736 1.1017331 1.0464742 0.86011351 -408.67781 0 736500 -408.67781 -408.67781 0.071462275 0.30826238 0.1959618 -0.28983736 -408.67781 0 736600 -408.67781 -408.67781 0.086415682 0.42297502 -0.22502737 0.061299396 -408.67781 0 736700 -408.67781 -408.67781 0.00080976681 0.0018924361 -0.00031744814 0.00085431249 -408.67781 0 736800 -408.67781 -408.67781 5.0737158e-06 5.2982757e-06 -2.2065658e-05 3.198853e-05 -408.67781 0 736900 -408.67781 -408.67781 2.3021561e-08 -1.1441065e-07 4.7762005e-09 1.7869913e-07 -408.67781 0 737000 -408.67781 -408.67781 -5.3166002e-08 -1.1564303e-08 -1.1363793e-07 -3.4295768e-08 -408.67781 0 737064 -408.67781 -408.67781 -5.2148887e-09 1.6632959e-08 -2.5536484e-09 -2.9723977e-08 -408.67781 0 Loop time of 1.11918 on 1 procs for 831 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 = -408.677651958 -408.67781211 -408.67781211 Force two-norm initial, final = 0.207371 2.9932e-11 Force max component initial, final = 0.154943 2.54253e-11 Final line search alpha, max atom move = 1 2.54253e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95384 | 0.95384 | 0.95384 | 0.0 | 85.23 Neigh | 0.038194 | 0.038194 | 0.038194 | 0.0 | 3.41 Comm | 0.031524 | 0.031524 | 0.031524 | 0.0 | 2.82 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.09463 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 737064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737064 -408.70291 -408.70291 -94.902154 172.93745 -175.81051 -281.83339 -408.70291 0 737100 -408.70327 -408.70327 -7.7708 -5.4648765 9.4512707 -27.298794 -408.70327 0 737200 -408.70331 -408.70331 -0.56018202 4.396426 -4.0824639 -1.9945082 -408.70331 0 737300 -408.70331 -408.70331 0.19138131 0.19181645 0.25139499 0.13093249 -408.70331 0 737400 -408.70331 -408.70331 -0.0015637697 -0.0018906436 -0.001515198 -0.0012854675 -408.70331 0 737500 -408.70331 -408.70331 3.9869112e-08 -1.6068572e-08 4.9624578e-08 8.6051329e-08 -408.70331 0 737564 -408.70331 -408.70331 1.191106e-09 2.332679e-09 -4.817931e-09 6.05857e-09 -408.70331 0 Loop time of 0.613979 on 1 procs for 500 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 = -408.702914682 -408.703310365 -408.703310365 Force two-norm initial, final = 0.328904 6.9942e-12 Force max component initial, final = 0.241053 5.18225e-12 Final line search alpha, max atom move = 1 5.18225e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51059 | 0.51059 | 0.51059 | 0.0 | 83.16 Neigh | 0.035942 | 0.035942 | 0.035942 | 0.0 | 5.85 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 2.86 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.17 Other | | 0.04871 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737564 -408.73538 -408.73538 -121.1531 231.78827 -239.07619 -356.17137 -408.73538 0 737600 -408.73597 -408.73597 10.887103 3.2789133 16.67147 12.710926 -408.73597 0 737700 -408.73602 -408.73602 -0.65931461 3.0612251 2.8075542 -7.8467231 -408.73602 0 737800 -408.73602 -408.73602 -0.73101462 -1.6803243 -0.82106197 0.30834239 -408.73602 0 737900 -408.73602 -408.73602 0.096094027 0.046334015 0.087784193 0.15416387 -408.73602 0 738000 -408.73602 -408.73602 5.75198e-05 0.00013958205 0.00028938334 -0.00025640599 -408.73602 0 738100 -408.73602 -408.73602 8.3159022e-06 0.00010304122 -7.4711335e-05 -3.3821819e-06 -408.73602 0 738200 -408.73602 -408.73602 1.8298763e-08 -6.4002128e-08 -3.9787401e-08 1.5868582e-07 -408.73602 0 738240 -408.73602 -408.73602 1.802393e-08 2.0653326e-08 -2.6850176e-08 6.026864e-08 -408.73602 0 Loop time of 0.840063 on 1 procs for 676 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 = -408.735378201 -408.7360242 -408.7360242 Force two-norm initial, final = 0.427668 6.65935e-11 Force max component initial, final = 0.304612 5.15484e-11 Final line search alpha, max atom move = 1 5.15484e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72388 | 0.72388 | 0.72388 | 0.0 | 86.17 Neigh | 0.026114 | 0.026114 | 0.026114 | 0.0 | 3.11 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 2.68 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.06672 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738240 -408.77131 -408.77131 -131.73949 290.91808 -294.78362 -391.35293 -408.77131 0 738300 -408.77209 -408.77209 4.3670185 3.9069153 3.9772694 5.2168709 -408.77209 0 738400 -408.77211 -408.77211 -0.34730943 0.17860106 -1.2346819 0.014152519 -408.77211 0 738500 -408.77211 -408.77211 -0.51181614 -0.65309353 0.26021915 -1.142574 -408.77211 0 738600 -408.77211 -408.77211 -0.14309633 0.0060536803 0.063273012 -0.4986157 -408.77211 0 738700 -408.77211 -408.77211 -0.00099600261 -0.0036944626 -0.0016537419 0.0023601967 -408.77211 0 738800 -408.77211 -408.77211 -2.6788698e-06 8.0207476e-06 1.3382842e-05 -2.9440199e-05 -408.77211 0 738900 -408.77211 -408.77211 -2.931841e-07 -3.7021405e-07 -2.0171419e-08 -4.8916684e-07 -408.77211 0 739000 -408.77211 -408.77211 -7.9984725e-09 3.9349748e-08 1.8524241e-08 -8.1869406e-08 -408.77211 0 739044 -408.77211 -408.77211 -5.1184504e-09 -7.3216862e-09 -5.1019025e-09 -2.9317624e-09 -408.77211 0 Loop time of 0.945576 on 1 procs for 804 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 = -408.771307556 -408.772111881 -408.772111881 Force two-norm initial, final = 0.498437 9.1527e-12 Force max component initial, final = 0.334669 6.25891e-12 Final line search alpha, max atom move = 1 6.25891e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81876 | 0.81876 | 0.81876 | 0.0 | 86.59 Neigh | 0.02487 | 0.02487 | 0.02487 | 0.0 | 2.63 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 2.81 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.19 Other | | 0.0735 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 739044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739044 -408.80662 -408.80662 -128.54308 337.14916 -343.86107 -378.91734 -408.80662 0 739100 -408.80738 -408.80738 -30.919133 -36.80701 -41.465068 -14.485321 -408.80738 0 739200 -408.8074 -408.8074 -0.1532403 -0.20019251 0.0016321538 -0.26116054 -408.8074 0 739300 -408.8074 -408.8074 -0.13439693 -0.021617012 -0.062446971 -0.3191268 -408.8074 0 739400 -408.8074 -408.8074 0.036582288 0.18866574 0.20544146 -0.28436033 -408.8074 0 739500 -408.8074 -408.8074 0.011951306 0.011439453 0.020602244 0.0038122214 -408.8074 0 739600 -408.8074 -408.8074 5.8109742e-05 -2.1540898e-06 0.00063174294 -0.00045525962 -408.8074 0 739700 -408.8074 -408.8074 -1.3844624e-05 -1.3572541e-05 1.8959267e-05 -4.6920598e-05 -408.8074 0 739800 -408.8074 -408.8074 2.1956421e-08 8.8091845e-08 -8.7328912e-09 -1.348969e-08 -408.8074 0 739869 -408.8074 -408.8074 3.2673689e-08 3.6626197e-08 6.7568971e-09 5.4637974e-08 -408.8074 0 Loop time of 1.03752 on 1 procs for 825 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 = -408.80661669 -408.807401303 -408.807401303 Force two-norm initial, final = 0.53372 5.92562e-11 Force max component initial, final = 0.324002 4.6724e-11 Final line search alpha, max atom move = 1 4.6724e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88092 | 0.88092 | 0.88092 | 0.0 | 84.91 Neigh | 0.04202 | 0.04202 | 0.04202 | 0.0 | 4.05 Comm | 0.029999 | 0.029999 | 0.029999 | 0.0 | 2.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.0836 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 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 : 739869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739869 -408.83468 -408.83468 -99.810766 367.34144 -365.8877 -300.88604 -408.83468 0 739900 -408.83539 -408.83539 7.4958998 5.5220828 9.3420703 7.6235463 -408.83539 0 740000 -408.83541 -408.83541 0.44682146 0.4247171 -0.34234127 1.2580886 -408.83541 0 740100 -408.83541 -408.83541 -0.040552498 -0.13509171 -0.58368273 0.59711695 -408.83541 0 740200 -408.83541 -408.83541 0.061520832 0.25507342 -0.051710144 -0.018800784 -408.83541 0 740300 -408.83541 -408.83541 0.00053898782 0.0016487708 0.0028132038 -0.0028450112 -408.83541 0 740400 -408.83541 -408.83541 6.6475985e-05 7.4969508e-05 3.1774426e-05 9.2684021e-05 -408.83541 0 740500 -408.83541 -408.83541 -9.6179393e-08 4.1120347e-07 -1.6643712e-06 9.6462953e-07 -408.83541 0 740600 -408.83541 -408.83541 -1.5523436e-09 -3.039202e-09 -3.2096145e-09 1.5917857e-09 -408.83541 0 740615 -408.83541 -408.83541 6.2758001e-10 1.2926373e-09 -2.2390996e-09 2.8292023e-09 -408.83541 0 Loop time of 0.902501 on 1 procs for 746 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 = -408.834677028 -408.835414543 -408.835414543 Force two-norm initial, final = 0.518886 4.17785e-12 Force max component initial, final = 0.314074 2.41914e-12 Final line search alpha, max atom move = 1 2.41914e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78362 | 0.78362 | 0.78362 | 0.0 | 86.83 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.35 Comm | 0.023721 | 0.023721 | 0.023721 | 0.0 | 2.63 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07299 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 740615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740615 -408.84931 -408.84931 -50.303135 379.41798 -376.54851 -153.77887 -408.84931 0 740700 -408.84954 -408.84954 -1.1486822 -0.65046436 -1.8866409 -0.9089414 -408.84954 0 740800 -408.84954 -408.84954 -0.19650982 -0.42509594 0.12173358 -0.28616709 -408.84954 0 740900 -408.84954 -408.84954 0.054284708 0.15409373 0.073073989 -0.064313594 -408.84954 0 741000 -408.84954 -408.84954 0.0044885326 0.0060738435 0.0023892363 0.0050025179 -408.84954 0 741100 -408.84954 -408.84954 3.8890459e-06 7.859724e-07 5.1761605e-06 5.7050048e-06 -408.84954 0 741200 -408.84954 -408.84954 5.9399314e-08 2.2656809e-07 2.1293467e-09 -5.0499498e-08 -408.84954 0 741239 -408.84954 -408.84954 -4.6763656e-09 -1.7272155e-08 -3.1661827e-08 3.4904886e-08 -408.84954 0 Loop time of 0.739938 on 1 procs for 624 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 = -408.849312685 -408.84953623 -408.84953623 Force two-norm initial, final = 0.477327 4.56483e-11 Force max component initial, final = 0.324375 2.98425e-11 Final line search alpha, max atom move = 1 2.98425e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6478 | 0.6478 | 0.6478 | 0.0 | 87.55 Neigh | 0.0094068 | 0.0094068 | 0.0094068 | 0.0 | 1.27 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 2.62 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.06263 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 741239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741239 -408.84338 -408.84338 23.064359 368.9263 -366.75084 67.017611 -408.84338 0 741300 -408.8435 -408.8435 -0.24298183 -0.069076433 -0.48788358 -0.17198548 -408.8435 0 741400 -408.8435 -408.8435 -0.038175913 -0.010328716 -0.088970379 -0.015228644 -408.8435 0 741500 -408.8435 -408.8435 -0.0044760529 -0.0019577512 -0.013579315 0.0021089078 -408.8435 0 741600 -408.8435 -408.8435 -7.0206989e-05 -7.0465184e-05 -6.9932954e-05 -7.0222829e-05 -408.8435 0 741660 -408.8435 -408.8435 -5.1674921e-08 -5.0172974e-08 -5.2473196e-08 -5.2378594e-08 -408.8435 0 Loop time of 0.514978 on 1 procs for 421 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 = -408.843379664 -408.843501273 -408.843501273 Force two-norm initial, final = 0.448745 8.23478e-11 Force max component initial, final = 0.315394 4.48747e-11 Final line search alpha, max atom move = 1 4.48747e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44892 | 0.44892 | 0.44892 | 0.0 | 87.17 Neigh | 0.0077012 | 0.0077012 | 0.0077012 | 0.0 | 1.50 Comm | 0.013408 | 0.013408 | 0.013408 | 0.0 | 2.60 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.08 Other | | 0.04445 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 741660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741660 -408.81266 -408.81266 111.86599 330.11631 -331.50031 336.98196 -408.81266 0 741700 -408.81325 -408.81325 -2.0561852 -2.4106017 -3.7138716 -0.044082345 -408.81325 0 741800 -408.81328 -408.81328 -0.17095939 -0.12369034 -0.39701302 0.0078251901 -408.81328 0 741900 -408.81328 -408.81328 -0.27965196 -0.16100095 -0.39155754 -0.28639739 -408.81328 0 742000 -408.81328 -408.81328 0.029215609 0.092035728 -0.042743519 0.038354618 -408.81328 0 742080 -408.81328 -408.81328 -0.00049649009 0.0025706324 -0.0031604499 -0.00089965281 -408.81328 0 Loop time of 0.525155 on 1 procs for 420 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 = -408.81265689 -408.813276389 -408.813276389 Force two-norm initial, final = 0.501294 3.58575e-06 Force max component initial, final = 0.288089 2.70297e-06 Final line search alpha, max atom move = 1 2.70297e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44238 | 0.44238 | 0.44238 | 0.0 | 84.24 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 4.65 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 3.00 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.08 Other | | 0.04206 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 Neighbor list builds = 41 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 : 742080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742080 -408.75614 -408.75614 206.35506 267.04606 -277.27349 629.29261 -408.75614 0 742100 -408.75781 -408.75781 -144.81603 -48.304115 -192.71163 -193.43236 -408.75781 0 742200 -408.75805 -408.75805 2.2147245 4.2078992 -0.40603307 2.8423074 -408.75805 0 742300 -408.75805 -408.75805 1.6839502 0.65917675 3.0926289 1.3000448 -408.75805 0 742400 -408.75805 -408.75805 0.61733723 0.30613201 1.0145183 0.53136138 -408.75805 0 742500 -408.75805 -408.75805 -0.026866167 0.0041270254 -0.037564664 -0.047160862 -408.75805 0 742600 -408.75805 -408.75805 -2.6687177e-05 8.9414121e-05 -0.00011972912 -4.9746537e-05 -408.75805 0 742669 -408.75805 -408.75805 3.8579524e-06 6.2285429e-06 5.8648092e-07 4.7588332e-06 -408.75805 0 Loop time of 0.713225 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.756140822 -408.758051077 -408.758051077 Force two-norm initial, final = 0.65347 6.75175e-09 Force max component initial, final = 0.538032 5.3255e-09 Final line search alpha, max atom move = 1 5.3255e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60214 | 0.60214 | 0.60214 | 0.0 | 84.42 Neigh | 0.032434 | 0.032434 | 0.032434 | 0.0 | 4.55 Comm | 0.020496 | 0.020496 | 0.020496 | 0.0 | 2.87 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.08 Other | | 0.05746 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742669 -408.67614 -408.67614 298.80295 189.594 -206.84727 913.66212 -408.67614 0 742700 -408.6797 -408.6797 -71.710321 -67.132994 -6.5042486 -141.49372 -408.6797 0 742800 -408.67995 -408.67995 -1.9880052 -1.8963192 -2.8594333 -1.2082632 -408.67995 0 742900 -408.67996 -408.67996 -0.073855991 0.12739845 -0.15841135 -0.19055507 -408.67996 0 743000 -408.67996 -408.67996 -0.19140206 -0.043233964 -0.25998494 -0.27098728 -408.67996 0 743100 -408.67996 -408.67996 0.069995483 0.064877955 0.071462782 0.073645712 -408.67996 0 743200 -408.67996 -408.67996 3.2940776e-05 0.00017144523 -9.0677441e-05 1.8054536e-05 -408.67996 0 743300 -408.67996 -408.67996 1.9428852e-05 2.1163195e-05 1.8202334e-05 1.8921028e-05 -408.67996 0 743400 -408.67996 -408.67996 -1.0955394e-09 1.4827912e-07 -9.5443099e-08 -5.6122642e-08 -408.67996 0 743492 -408.67996 -408.67996 1.3345323e-08 1.6595348e-08 1.0714636e-08 1.2725985e-08 -408.67996 0 Loop time of 1.08449 on 1 procs for 823 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 = -408.676141481 -408.679961057 -408.679961057 Force two-norm initial, final = 0.853441 2.25019e-11 Force max component initial, final = 0.781277 1.41942e-11 Final line search alpha, max atom move = 1 1.41942e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90912 | 0.90912 | 0.90912 | 0.0 | 83.83 Neigh | 0.041019 | 0.041019 | 0.041019 | 0.0 | 3.78 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 3.36 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.0969 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 743492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743492 -408.57972 -408.57972 368.63527 107.58586 -143.45338 1141.7733 -408.57972 0 743500 -408.58406 -408.58406 -112.8135 159.96089 -710.55617 212.15478 -408.58406 0 743600 -408.58545 -408.58545 -13.085613 14.708833 -7.0547275 -46.910944 -408.58545 0 743700 -408.58548 -408.58548 0.75565738 0.36202872 0.27487788 1.6300655 -408.58548 0 743800 -408.58548 -408.58548 -0.066103182 -0.91651114 0.72829479 -0.010093191 -408.58548 0 743900 -408.58548 -408.58548 -0.18018101 -0.25318572 -0.15918828 -0.12816904 -408.58548 0 744000 -408.58548 -408.58548 -0.2097413 -0.19248912 -0.36815646 -0.068578304 -408.58548 0 744100 -408.58548 -408.58548 -0.28537972 -0.32618909 -0.12055306 -0.40939702 -408.58548 0 744200 -408.58548 -408.58548 -0.38968978 -0.5579646 -0.33361768 -0.27748705 -408.58548 0 744300 -408.58548 -408.58548 0.00025935383 0.003992305 -0.0023732061 -0.00084103744 -408.58548 0 744400 -408.58548 -408.58548 0.0019308199 0.0032957121 0.0034602836 -0.00096353608 -408.58548 0 744455 -408.58548 -408.58548 -9.7008734e-05 -0.0012378963 0.0014301608 -0.00048329072 -408.58548 0 Loop time of 1.17504 on 1 procs for 963 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 = -408.579716543 -408.585481901 -408.585481901 Force two-norm initial, final = 1.03439 1.68654e-06 Force max component initial, final = 0.976553 1.22371e-06 Final line search alpha, max atom move = 1 1.22371e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9992 | 0.9992 | 0.9992 | 0.0 | 85.04 Neigh | 0.047714 | 0.047714 | 0.047714 | 0.0 | 4.06 Comm | 0.032957 | 0.032957 | 0.032957 | 0.0 | 2.80 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.08 Other | | 0.09399 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 744455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744455 -408.47406 -408.47406 416.07831 32.124486 -82.291601 1298.4021 -408.47406 0 744500 -408.48091 -408.48091 -53.176924 52.623878 -39.218216 -172.93643 -408.48091 0 744600 -408.48128 -408.48128 1.0616748 5.1357986 -2.7835357 0.83276159 -408.48128 0 744700 -408.48128 -408.48128 0.54317939 -0.76693384 0.7729305 1.6235415 -408.48128 0 744800 -408.48128 -408.48128 0.29556279 -0.88500972 -0.080588164 1.8522863 -408.48128 0 744900 -408.48128 -408.48128 -0.0036677704 0.0027231466 -0.0049992611 -0.0087271967 -408.48128 0 745000 -408.48128 -408.48128 0.0025601273 0.0010788617 0.0042221784 0.0023793419 -408.48128 0 745100 -408.48128 -408.48128 -0.00011018599 -6.8783103e-05 -0.00016578568 -9.5989177e-05 -408.48128 0 745106 -408.48128 -408.48128 -3.1416441e-05 -2.7458864e-05 -3.1179476e-05 -3.5610983e-05 -408.48128 0 Loop time of 0.841952 on 1 procs for 651 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 = -408.474064505 -408.481283356 -408.481283356 Force two-norm initial, final = 1.16474 5.20332e-08 Force max component initial, final = 1.11083 3.04591e-08 Final line search alpha, max atom move = 1 3.04591e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69241 | 0.69241 | 0.69241 | 0.0 | 82.24 Neigh | 0.042761 | 0.042761 | 0.042761 | 0.0 | 5.08 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 2.72 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.08 Other | | 0.08308 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 745106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745106 -408.36581 -408.36581 440.51748 -28.059572 -32.74609 1382.3581 -408.36581 0 745200 -408.37366 -408.37366 -6.2852968 -8.692595 -3.3466073 -6.8166881 -408.37366 0 745300 -408.37371 -408.37371 -0.010592814 0.087532419 0.30027891 -0.41958977 -408.37371 0 745400 -408.37371 -408.37371 0.44526958 0.66415373 0.35946292 0.31219209 -408.37371 0 745500 -408.37371 -408.37371 -0.0035074018 -0.0055504296 -0.0042052993 -0.00076647644 -408.37371 0 745600 -408.37371 -408.37371 -5.3779727e-06 1.6878849e-06 -8.8525508e-06 -8.9692521e-06 -408.37371 0 745700 -408.37371 -408.37371 -2.0931632e-08 2.1268211e-08 -4.835703e-08 -3.5706077e-08 -408.37371 0 745750 -408.37371 -408.37371 5.6368151e-09 1.7372564e-08 -6.3433006e-09 5.8811816e-09 -408.37371 0 Loop time of 0.790866 on 1 procs for 644 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 = -408.365813812 -408.37370867 -408.37370867 Force two-norm initial, final = 1.23625 3.63104e-11 Force max component initial, final = 1.18306 1.48766e-11 Final line search alpha, max atom move = 1 1.48766e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66133 | 0.66133 | 0.66133 | 0.0 | 83.62 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 5.63 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 2.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.06191 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 745750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745750 -408.26132 -408.26132 437.31305 -67.539248 5.5497978 1373.9286 -408.26132 0 745800 -408.26879 -408.26879 -12.610332 -4.8131417 -18.822611 -14.195243 -408.26879 0 745900 -408.26901 -408.26901 -13.984058 -18.495271 -1.0895306 -22.367372 -408.26901 0 746000 -408.26901 -408.26901 -8.5373614 -5.0966565 -12.395794 -8.1196339 -408.26901 0 746100 -408.26901 -408.26901 -0.86914121 -0.75517015 -0.81503517 -1.0372183 -408.26901 0 746200 -408.26901 -408.26901 -0.43179416 -0.70107454 -0.086123722 -0.50818422 -408.26901 0 746300 -408.26901 -408.26901 0.056435875 0.13104477 0.081831079 -0.043568221 -408.26901 0 746400 -408.26901 -408.26901 -0.013003677 -0.05675863 -0.03210017 0.049847768 -408.26901 0 746500 -408.26901 -408.26901 -0.0039664555 -0.0045693964 -0.0037089369 -0.0036210333 -408.26901 0 746585 -408.26901 -408.26901 7.324697e-07 2.0354252e-06 -2.4112175e-06 2.5732014e-06 -408.26901 0 Loop time of 0.975209 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.261319132 -408.269011978 -408.269011978 Force two-norm initial, final = 1.22896 1.33637e-08 Force max component initial, final = 1.17628 2.52119e-09 Final line search alpha, max atom move = 1 2.52119e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82614 | 0.82614 | 0.82614 | 0.0 | 84.71 Neigh | 0.04305 | 0.04305 | 0.04305 | 0.0 | 4.41 Comm | 0.027266 | 0.027266 | 0.027266 | 0.0 | 2.80 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.07782 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746585 -408.16466 -408.16466 413.96069 -99.06009 31.243484 1309.6987 -408.16466 0 746600 -408.17062 -408.17062 -66.930371 -95.570483 -82.083959 -23.136672 -408.17062 0 746700 -408.17155 -408.17155 -2.7578968 1.830381 -1.6988756 -8.4051958 -408.17155 0 746800 -408.17155 -408.17155 -5.4404637 -9.4454864 -5.6225333 -1.2533713 -408.17155 0 746900 -408.17155 -408.17155 0.67965718 -0.2576132 0.41891196 1.8776728 -408.17155 0 747000 -408.17155 -408.17155 0.074859264 0.0074969284 0.10107161 0.11600926 -408.17155 0 747100 -408.17155 -408.17155 0.0067895352 0.014698457 0.0026200665 0.0030500818 -408.17155 0 747200 -408.17155 -408.17155 8.9282624e-06 -4.4999668e-05 0.0001292113 -5.7426841e-05 -408.17155 0 747283 -408.17155 -408.17155 -1.2593762e-06 -4.7893317e-06 5.0768854e-06 -4.0656822e-06 -408.17155 0 Loop time of 0.829566 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.164664375 -408.171552688 -408.171552688 Force two-norm initial, final = 1.17264 8.88326e-09 Force max component initial, final = 1.12172 4.34968e-09 Final line search alpha, max atom move = 1 4.34968e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69866 | 0.69866 | 0.69866 | 0.0 | 84.22 Neigh | 0.040805 | 0.040805 | 0.040805 | 0.0 | 4.92 Comm | 0.02397 | 0.02397 | 0.02397 | 0.0 | 2.89 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.08 Other | | 0.06532 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 747283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747283 -408.17982 -408.17982 -34.269264 -10.160439 11.831512 -104.47887 -408.17982 0 747300 -408.17986 -408.17986 -8.5414596 -10.695285 -5.7607261 -9.1683676 -408.17986 0 747400 -408.17987 -408.17987 -0.002982368 -0.59477832 0.45949486 0.12633636 -408.17987 0 747479 -408.17987 -408.17987 0.063442825 0.077221635 0.022652253 0.090454586 -408.17987 0 Loop time of 0.23466 on 1 procs for 196 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 = -408.179823551 -408.17986959 -408.17986959 Force two-norm initial, final = 0.0940311 0.000105489 Force max component initial, final = 0.0895173 7.75022e-05 Final line search alpha, max atom move = 1 7.75022e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20072 | 0.20072 | 0.20072 | 0.0 | 85.54 Neigh | 0.0078747 | 0.0078747 | 0.0078747 | 0.0 | 3.36 Comm | 0.006541 | 0.006541 | 0.006541 | 0.0 | 2.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.09 Other | | 0.01928 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 747479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747479 -408.08704 -408.08704 374.78385 -111.1687 45.508819 1190.0114 -408.08704 0 747500 -408.09165 -408.09165 -89.718756 -337.22228 -176.49017 244.55619 -408.09165 0 747600 -408.09232 -408.09232 28.336372 56.296581 5.7478625 22.964671 -408.09232 0 747700 -408.09233 -408.09233 0.070742687 -1.4798894 1.7921987 -0.10008129 -408.09233 0 747800 -408.09233 -408.09233 0.34421388 -0.11993107 1.0005627 0.15201002 -408.09233 0 747900 -408.09233 -408.09233 -0.003054137 0.016830886 -0.01092646 -0.015066837 -408.09233 0 748000 -408.09233 -408.09233 0.00031260784 0.00098399363 -0.0013406248 0.0012944547 -408.09233 0 748100 -408.09233 -408.09233 -1.6435034e-05 9.1632287e-05 -3.2346278e-05 -0.00010859111 -408.09233 0 748200 -408.09233 -408.09233 2.7519923e-05 7.9977001e-05 0.00017001836 -0.0001674356 -408.09233 0 748225 -408.09233 -408.09233 -1.7709173e-10 -3.8766609e-07 -4.3939013e-07 8.2652494e-07 -408.09233 0 Loop time of 0.882668 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 = -408.087043498 -408.092328482 -408.092328482 Force two-norm initial, final = 1.06681 1.76222e-09 Force max component initial, final = 1.01957 7.08052e-10 Final line search alpha, max atom move = 1 7.08052e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74233 | 0.74233 | 0.74233 | 0.0 | 84.10 Neigh | 0.044673 | 0.044673 | 0.044673 | 0.0 | 5.06 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.08 Other | | 0.06963 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 748225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748225 -408.01175 -408.01175 332.23558 -106.98318 50.35886 1053.3311 -408.01175 0 748300 -408.0161 -408.0161 17.620654 15.26381 20.251768 17.346383 -408.0161 0 748400 -408.01615 -408.01615 0.067732247 1.1110782 0.26361169 -1.1714931 -408.01615 0 748500 -408.01615 -408.01615 0.60280865 1.8851051 -0.90692264 0.83024347 -408.01615 0 748600 -408.01615 -408.01615 -3.1482084 -2.953661 -2.6971128 -3.7938515 -408.01615 0 748669 -408.01615 -408.01615 -0.012795318 -0.020028224 -0.018089475 -0.00026825458 -408.01615 0 Loop time of 0.517928 on 1 procs for 444 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 = -408.011751807 -408.01615223 -408.01615223 Force two-norm initial, final = 0.944619 5.98051e-05 Force max component initial, final = 0.902787 1.71739e-05 Final line search alpha, max atom move = 1 1.71739e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43087 | 0.43087 | 0.43087 | 0.0 | 83.19 Neigh | 0.030313 | 0.030313 | 0.030313 | 0.0 | 5.85 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.041 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748669 -407.94948 -407.94948 278.97081 -99.323433 46.500433 889.73542 -407.94948 0 748700 -407.95232 -407.95232 19.915828 30.435065 -13.360424 42.672843 -407.95232 0 748701 -407.95232 -407.95232 19.915828 30.435065 -13.360424 42.672843 -407.95232 0 Loop time of 0.0773411 on 1 procs for 32 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.949482761 -407.95232189 -407.95232189 Force two-norm initial, final = 0.798581 0.0585357 Force max component initial, final = 0.762823 0.0365826 Final line search alpha, max atom move = 2.3029e-06 8.42463e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054358 | 0.054358 | 0.054358 | 0.0 | 70.28 Neigh | 0.014873 | 0.014873 | 0.014873 | 0.0 | 19.23 Comm | 0.0026851 | 0.0026851 | 0.0026851 | 0.0 | 3.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.005351 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 748701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748701 -407.89803 -407.89803 251.52975 -55.521091 30.378278 779.73205 -407.89803 0 748800 -407.90103 -407.90103 13.34873 18.478253 10.66559 10.902347 -407.90103 0 748900 -407.90103 -407.90103 -2.1830309 -4.8060813 -0.22257517 -1.5204361 -407.90103 0 749000 -407.90104 -407.90104 -1.6863077 -0.13127525 -3.3215996 -1.6060483 -407.90104 0 749100 -407.90104 -407.90104 1.5609881 1.2228531 1.4445463 2.0155649 -407.90104 0 749200 -407.90104 -407.90104 -0.98577518 -0.92252551 -0.92677798 -1.108022 -407.90104 0 749300 -407.90104 -407.90104 0.092934239 0.56594403 0.6156446 -0.90278591 -407.90104 0 749400 -407.90104 -407.90104 -0.37129741 -0.28813847 -0.39409 -0.43166377 -407.90104 0 749482 -407.90104 -407.90104 -0.019243031 -0.018272129 -0.032104774 -0.0073521901 -407.90104 0 Loop time of 0.904312 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.898033356 -407.901036464 -407.901036464 Force two-norm initial, final = 0.698262 6.08298e-05 Force max component initial, final = 0.668684 2.7539e-05 Final line search alpha, max atom move = 1 2.7539e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77068 | 0.77068 | 0.77068 | 0.0 | 85.22 Neigh | 0.031578 | 0.031578 | 0.031578 | 0.0 | 3.49 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 2.85 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.07538 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 749482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749482 -407.86204 -407.86204 167.51073 -66.719373 32.220645 537.0309 -407.86204 0 749500 -407.86302 -407.86302 32.074291 47.845835 92.86176 -44.484723 -407.86302 0 749600 -407.86319 -407.86319 -2.3037192 -0.95102976 -2.3351573 -3.6249704 -407.86319 0 749700 -407.8632 -407.8632 -2.0721078 -2.388797 -0.55581916 -3.2717073 -407.8632 0 749800 -407.8632 -407.8632 0.37554444 0.23388427 0.28523366 0.60751538 -407.8632 0 749900 -407.8632 -407.8632 0.0034154266 0.029344035 0.009226221 -0.028323976 -407.8632 0 749994 -407.8632 -407.8632 -4.9582097e-05 0.00011565127 0.00041854959 -0.00068294715 -407.8632 0 Loop time of 0.589681 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.86203832 -407.863195506 -407.863195506 Force two-norm initial, final = 0.482523 6.96391e-07 Force max component initial, final = 0.46067 5.85816e-07 Final line search alpha, max atom move = 1 5.85816e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49256 | 0.49256 | 0.49256 | 0.0 | 83.53 Neigh | 0.032866 | 0.032866 | 0.032866 | 0.0 | 5.57 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 2.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.08 Other | | 0.04647 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 749994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749994 -407.83701 -407.83701 114.68927 -44.695637 22.327312 366.43614 -407.83701 0 750000 -407.83735 -407.83735 1.2249167 22.766784 -61.24726 42.155226 -407.83735 0 750100 -407.83754 -407.83754 -6.582302 -6.7503393 -5.5587622 -7.4378046 -407.83754 0 750200 -407.83754 -407.83754 0.61740694 0.65066691 1.1678058 0.03374811 -407.83754 0 750300 -407.83754 -407.83754 0.55115799 -0.27176791 0.9177948 1.0074471 -407.83754 0 750400 -407.83754 -407.83754 0.038251126 0.30645933 -0.28797179 0.096265843 -407.83754 0 750500 -407.83754 -407.83754 -0.00088895354 0.012066353 -0.0068291121 -0.0079041014 -407.83754 0 750600 -407.83754 -407.83754 -0.00086799466 -0.0096126843 -0.0065492937 0.013557994 -407.83754 0 750700 -407.83754 -407.83754 0.0017519769 0.0017610151 0.0017496805 0.001745235 -407.83754 0 750800 -407.83754 -407.83754 2.4503111e-07 7.2662681e-07 -4.0650815e-07 4.1497468e-07 -407.83754 0 750900 -407.83754 -407.83754 -7.4641467e-09 -7.0479776e-13 -2.4951799e-08 2.5600639e-09 -407.83754 0 750916 -407.83754 -407.83754 -5.8604346e-09 -6.1210799e-09 4.076226e-09 -1.553645e-08 -407.83754 0 Loop time of 1.06076 on 1 procs for 922 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 = -407.8370137 -407.837537796 -407.837537796 Force two-norm initial, final = 0.328536 1.5021e-11 Force max component initial, final = 0.314389 1.33294e-11 Final line search alpha, max atom move = 1 1.33294e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91833 | 0.91833 | 0.91833 | 0.0 | 86.57 Neigh | 0.021782 | 0.021782 | 0.021782 | 0.0 | 2.05 Comm | 0.029768 | 0.029768 | 0.029768 | 0.0 | 2.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.08 Other | | 0.08975 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750916 -407.82502 -407.82502 54.694892 -21.824598 10.746507 175.16277 -407.82502 0 751000 -407.82514 -407.82514 0.76384989 1.2292996 0.081583349 0.98066673 -407.82514 0 751100 -407.82514 -407.82514 -0.058290663 -0.42735898 0.0087922081 0.24369478 -407.82514 0 751200 -407.82514 -407.82514 -0.1601802 -0.21411442 -0.03482386 -0.23160231 -407.82514 0 751300 -407.82514 -407.82514 0.003340954 0.001186316 -0.000801879 0.0096384251 -407.82514 0 751400 -407.82514 -407.82514 7.573575e-06 5.2687195e-05 -5.8567678e-05 2.8601209e-05 -407.82514 0 751500 -407.82514 -407.82514 6.999465e-08 -1.1128574e-07 2.0873143e-07 1.1253826e-07 -407.82514 0 751506 -407.82514 -407.82514 6.4667985e-09 6.335544e-09 6.0641899e-09 7.0006616e-09 -407.82514 0 Loop time of 0.669934 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.825019274 -407.825144666 -407.825144666 Force two-norm initial, final = 0.157348 1.33438e-11 Force max component initial, final = 0.150302 6.00699e-12 Final line search alpha, max atom move = 1 6.00699e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57929 | 0.57929 | 0.57929 | 0.0 | 86.47 Neigh | 0.015497 | 0.015497 | 0.015497 | 0.0 | 2.31 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 2.77 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.0559 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 751506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751506 -407.82539 -407.82539 -1.0522664 1.1522694 -0.92211006 -3.3869584 -407.82539 0 751600 -407.82539 -407.82539 2.4231575e-05 -0.00058974511 -0.00095750964 0.0016199495 -407.82539 0 751700 -407.82539 -407.82539 -2.767633e-06 -6.9116243e-06 -1.5812013e-05 1.4420739e-05 -407.82539 0 751800 -407.82539 -407.82539 -2.9805275e-07 -7.9995943e-07 -3.080174e-07 2.1381859e-07 -407.82539 0 751804 -407.82539 -407.82539 7.568736e-07 9.3859817e-07 1.3433178e-07 1.1976909e-06 -407.82539 0 Loop time of 0.324756 on 1 procs for 298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.825386246 -407.825386293 -407.825386293 Force two-norm initial, final = 0.00326913 1.38265e-09 Force max component initial, final = 0.00290642 1.02776e-09 Final line search alpha, max atom move = 1 1.02776e-09 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28883 | 0.28883 | 0.28883 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086005 | 0.0086005 | 0.0086005 | 0.0 | 2.65 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.09 Other | | 0.02696 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751804 -407.83813 -407.83813 -55.907993 23.49501 -12.445828 -178.77316 -407.83813 0 751900 -407.83826 -407.83826 2.3074292 -3.1009836 3.8326222 6.1906491 -407.83826 0 752000 -407.83826 -407.83826 -0.014927975 0.034133395 0.055395518 -0.13431284 -407.83826 0 752033 -407.83826 -407.83826 -0.04157662 -0.051518287 -0.031346947 -0.041864626 -407.83826 0 Loop time of 0.273286 on 1 procs for 229 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.83812775 -407.83826142 -407.83826142 Force two-norm initial, final = 0.160783 7.32901e-05 Force max component initial, final = 0.153409 4.42052e-05 Final line search alpha, max atom move = 1 4.42052e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22999 | 0.22999 | 0.22999 | 0.0 | 84.16 Neigh | 0.012573 | 0.012573 | 0.012573 | 0.0 | 4.60 Comm | 0.0079505 | 0.0079505 | 0.0079505 | 0.0 | 2.91 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.07 Other | | 0.02254 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 752033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752033 -407.86329 -407.86329 -109.61306 44.486941 -23.330353 -349.99577 -407.86329 0 752039 -407.86396 -407.86396 27.385775 -113.14878 5.0424882 190.26362 -407.86396 0 Loop time of 0.0334349 on 1 procs for 6 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.863292689 -407.863959692 -407.863959692 Force two-norm initial, final = 0.31458 0.203163 Force max component initial, final = 0.30032 0.16329 Final line search alpha, max atom move = 2.33615e-07 3.8147e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025129 | 0.025129 | 0.025129 | 0.0 | 75.16 Neigh | 0.0049231 | 0.0049231 | 0.0049231 | 0.0 | 14.72 Comm | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002237 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 752039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752039 -407.89987 -407.89987 -130.22161 -52.330919 -27.292513 -311.04139 -407.89987 0 752062 -407.90275 -407.90275 63.554842 183.36684 -143.64357 150.94126 -407.90275 0 Loop time of 0.0500288 on 1 procs for 23 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.899874637 -407.902750099 -407.902750099 Force two-norm initial, final = 0.331976 0.238867 Force max component initial, final = 0.266866 0.157317 Final line search alpha, max atom move = 1.73097e-07 2.7231e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037794 | 0.037794 | 0.037794 | 0.0 | 75.54 Neigh | 0.0069757 | 0.0069757 | 0.0069757 | 0.0 | 13.94 Comm | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003535 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 752062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752062 -407.95175 -407.95175 -149.37589 257.59391 -184.42805 -521.29352 -407.95175 0 752100 -407.9542 -407.9542 3.6325765 -1.3802547 -15.636147 27.914132 -407.9542 0 752200 -407.95466 -407.95466 -8.2559007 -12.134438 -4.3427918 -8.2904717 -407.95466 0 752300 -407.95466 -407.95466 -3.2244221 -0.0079001412 -6.0036825 -3.6616838 -407.95466 0 752400 -407.95466 -407.95466 -0.63991734 -0.76998786 0.30560543 -1.4553696 -407.95466 0 752500 -407.95467 -407.95467 -0.1087895 0.10060086 -0.14833566 -0.2786337 -407.95467 0 752600 -407.95467 -407.95467 -0.00010799791 -0.00026578536 -0.00037983404 0.00032162567 -407.95467 0 752700 -407.95467 -407.95467 1.2412655e-05 -3.1242252e-05 2.847329e-05 4.0006927e-05 -407.95467 0 752800 -407.95467 -407.95467 -3.6282509e-08 4.101856e-08 6.6028057e-08 -2.1589414e-07 -407.95467 0 752900 -407.95467 -407.95467 9.5330783e-09 1.2418469e-08 6.6346289e-09 9.5461371e-09 -407.95467 0 752909 -407.95467 -407.95467 5.3113002e-09 5.9600992e-09 5.1491851e-09 4.8246162e-09 -407.95467 0 Loop time of 1.02861 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.951748471 -407.954665211 -407.954665211 Force two-norm initial, final = 0.546867 8.02624e-12 Force max component initial, final = 0.447151 5.11029e-12 Final line search alpha, max atom move = 1 5.11029e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86442 | 0.86442 | 0.86442 | 0.0 | 84.04 Neigh | 0.048705 | 0.048705 | 0.048705 | 0.0 | 4.74 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 2.95 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.08419 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 752909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752909 -408.0157 -408.0157 -260.99325 87.642132 -45.662253 -824.95963 -408.0157 0 753000 -408.01868 -408.01868 9.9855615 12.931508 9.8802379 7.1449389 -408.01868 0 753100 -408.01871 -408.01871 0.66319551 0.68548966 0.91172955 0.39236732 -408.01871 0 753200 -408.01871 -408.01871 -0.30637494 -0.10865024 -0.28170997 -0.52876461 -408.01871 0 753300 -408.01871 -408.01871 -0.18011326 -0.28301812 -0.080711117 -0.17661053 -408.01871 0 753380 -408.01871 -408.01871 -0.015871391 -0.018907427 -0.01522018 -0.013486567 -408.01871 0 Loop time of 0.568048 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.01569812 -408.018709731 -408.018709731 Force two-norm initial, final = 0.739798 2.39435e-05 Force max component initial, final = 0.707481 1.62084e-05 Final line search alpha, max atom move = 1 1.62084e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46695 | 0.46695 | 0.46695 | 0.0 | 82.20 Neigh | 0.039055 | 0.039055 | 0.039055 | 0.0 | 6.88 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.08 Other | | 0.04457 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 753380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753380 -408.09085 -408.09085 -304.25664 93.095381 -46.695767 -959.16952 -408.09085 0 753400 -408.09451 -408.09451 -50.298761 -74.789607 -26.355384 -49.751292 -408.09451 0 753500 -408.09499 -408.09499 -5.5590744 -14.409385 0.20964608 -2.4774841 -408.09499 0 753600 -408.095 -408.095 2.3545616 -0.92905074 3.9545377 4.0381978 -408.095 0 753700 -408.095 -408.095 0.03282414 -0.051782421 0.18780439 -0.037549549 -408.095 0 753800 -408.095 -408.095 0.0035820678 0.0034265586 0.0035984537 0.0037211911 -408.095 0 753900 -408.095 -408.095 0.00010161938 0.00010349997 9.5726572e-05 0.00010563159 -408.095 0 753902 -408.095 -408.095 1.0252441e-05 0.00014744866 0.00019981437 -0.0003165057 -408.095 0 Loop time of 0.63185 on 1 procs for 522 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 = -408.090854156 -408.094996438 -408.094996438 Force two-norm initial, final = 0.859495 3.45724e-07 Force max component initial, final = 0.822343 2.71383e-07 Final line search alpha, max atom move = 1 2.71383e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52936 | 0.52936 | 0.52936 | 0.0 | 83.78 Neigh | 0.033765 | 0.033765 | 0.033765 | 0.0 | 5.34 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 2.86 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.05 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753902 -408.17725 -408.17725 -341.28579 93.213851 -44.278227 -1072.793 -408.17725 0 754000 -408.18251 -408.18251 -13.914999 -18.785633 -13.96828 -8.991084 -408.18251 0 754100 -408.18253 -408.18253 0.078432985 0.25099561 -0.49714649 0.48144983 -408.18253 0 754200 -408.18253 -408.18253 -0.248769 -0.19656465 -0.21191127 -0.33783106 -408.18253 0 754300 -408.18253 -408.18253 0.1526929 0.17654146 0.16748867 0.11404858 -408.18253 0 754400 -408.18253 -408.18253 0.00027373974 0.00091777385 -0.00044641207 0.00034985744 -408.18253 0 754500 -408.18253 -408.18253 9.9058982e-05 4.7272707e-05 8.3220683e-05 0.00016668356 -408.18253 0 754600 -408.18253 -408.18253 1.0238548e-06 5.3513716e-07 2.3981831e-06 1.3824398e-07 -408.18253 0 754700 -408.18253 -408.18253 -2.4489985e-09 -6.4661925e-09 -6.450498e-10 -2.3575314e-10 -408.18253 0 754800 -408.18253 -408.18253 5.9108021e-10 3.1833146e-11 7.3206867e-10 1.0093388e-09 -408.18253 0 754811 -408.18253 -408.18253 1.4621949e-10 5.5818061e-10 -8.1404869e-10 6.9452655e-10 -408.18253 0 Loop time of 1.07862 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.177248605 -408.182526286 -408.182526286 Force two-norm initial, final = 0.960679 1.67116e-12 Force max component initial, final = 0.919456 6.97478e-13 Final line search alpha, max atom move = 1 6.97478e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91774 | 0.91774 | 0.91774 | 0.0 | 85.08 Neigh | 0.044044 | 0.044044 | 0.044044 | 0.0 | 4.08 Comm | 0.030078 | 0.030078 | 0.030078 | 0.0 | 2.79 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.08 Other | | 0.0857 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754811 -408.27301 -408.27301 -368.28118 83.056353 -30.689604 -1157.2103 -408.27301 0 754900 -408.2792 -408.2792 68.418775 65.09813 75.924606 64.23359 -408.2792 0 755000 -408.27927 -408.27927 0.2151291 -0.37954088 1.4993781 -0.47444989 -408.27927 0 755100 -408.27927 -408.27927 -0.046065723 0.6309082 0.0030476762 -0.77215305 -408.27927 0 755200 -408.27927 -408.27927 -0.44488671 -0.44233924 -1.0144975 0.12217661 -408.27927 0 755300 -408.27927 -408.27927 0.0014391892 0.0017506938 0.0029948459 -0.00042797205 -408.27927 0 755400 -408.27927 -408.27927 0.00023609616 -0.00042384217 0.00071173992 0.00042039074 -408.27927 0 755500 -408.27927 -408.27927 2.9048179e-08 -4.6664445e-07 2.961875e-07 2.5760149e-07 -408.27927 0 755600 -408.27927 -408.27927 -2.9156457e-08 -2.2653014e-08 -9.804958e-08 3.3233222e-08 -408.27927 0 755628 -408.27927 -408.27927 -1.4291168e-09 -1.9765479e-09 -3.2578191e-09 9.4701653e-10 -408.27927 0 Loop time of 0.946506 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.273009023 -408.279267545 -408.279267545 Force two-norm initial, final = 1.03529 5.67618e-12 Force max component initial, final = 0.991452 2.79023e-12 Final line search alpha, max atom move = 1 2.79023e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79466 | 0.79466 | 0.79466 | 0.0 | 83.96 Neigh | 0.05176 | 0.05176 | 0.05176 | 0.0 | 5.47 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 2.84 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.08 Other | | 0.07227 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 755628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755628 -408.37556 -408.37556 -384.44139 59.446724 -9.8325976 -1202.9383 -408.37556 0 755700 -408.38237 -408.38237 8.184713 47.236409 -22.629638 -0.052631392 -408.38237 0 755800 -408.38245 -408.38245 -2.1128646 -2.6827982 -2.6716488 -0.98414688 -408.38245 0 755900 -408.38246 -408.38246 -0.1674204 1.495779 0.33554192 -2.3335821 -408.38246 0 756000 -408.38246 -408.38246 -0.055723525 -0.26756518 0.033527766 0.066866838 -408.38246 0 756100 -408.38246 -408.38246 -0.10566389 -0.053435337 -0.18093522 -0.082621112 -408.38246 0 756200 -408.38246 -408.38246 -0.0090417338 -0.00055748076 -0.021183806 -0.0053839146 -408.38246 0 756300 -408.38246 -408.38246 -0.00075135682 -0.00022634349 -0.00016551191 -0.001862215 -408.38246 0 756400 -408.38246 -408.38246 -5.0801736e-09 -5.2979344e-08 -7.7847506e-07 8.1621388e-07 -408.38246 0 756412 -408.38246 -408.38246 2.5857867e-08 2.137942e-08 3.2376246e-08 2.3817935e-08 -408.38246 0 Loop time of 0.877729 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.375561353 -408.382455691 -408.382455691 Force two-norm initial, final = 1.07532 4.67369e-11 Force max component initial, final = 1.03024 2.77184e-11 Final line search alpha, max atom move = 1 2.77184e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75023 | 0.75023 | 0.75023 | 0.0 | 85.47 Neigh | 0.034917 | 0.034917 | 0.034917 | 0.0 | 3.98 Comm | 0.024138 | 0.024138 | 0.024138 | 0.0 | 2.75 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.08 Other | | 0.06757 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756412 -408.48096 -408.48096 -386.00127 20.459675 19.889443 -1198.3529 -408.48096 0 756500 -408.48786 -408.48786 -25.235876 -12.286483 -31.778074 -31.643072 -408.48786 0 756600 -408.48792 -408.48792 -1.4719208 -2.0711611 -0.42294339 -1.9216579 -408.48792 0 756700 -408.48793 -408.48793 -0.72298684 -0.21543151 -0.50136894 -1.4521601 -408.48793 0 756800 -408.48793 -408.48793 -0.027090638 0.64934093 -0.18562207 -0.54499077 -408.48793 0 756900 -408.48793 -408.48793 0.002908818 0.00053497269 0.024560696 -0.016369215 -408.48793 0 756905 -408.48793 -408.48793 -0.00030475588 -0.00051621055 0.00029172191 -0.000689779 -408.48793 0 Loop time of 0.636361 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.480955407 -408.48792575 -408.48792575 Force two-norm initial, final = 1.07113 1.47464e-06 Force max component initial, final = 1.02593 5.90661e-07 Final line search alpha, max atom move = 1 5.90661e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51118 | 0.51118 | 0.51118 | 0.0 | 80.33 Neigh | 0.057372 | 0.057372 | 0.057372 | 0.0 | 9.02 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 2.98 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.07 Other | | 0.04825 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 756905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756905 -408.58314 -408.58314 -365.56209 -31.784225 66.380257 -1131.2823 -408.58314 0 756942 -408.58927 -408.58927 -13.016288 -1.0792299 -0.97449132 -36.995143 -408.58927 0 Loop time of 0.08166 on 1 procs for 37 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.583138626 -408.589265152 -408.589265152 Force two-norm initial, final = 1.01377 0.0414 Force max component initial, final = 0.968158 0.031668 Final line search alpha, max atom move = 7.62939e-06 2.41607e-07 Iterations, force evaluations = 37 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053697 | 0.053697 | 0.053697 | 0.0 | 65.76 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 24.58 Comm | 0.0029294 | 0.0029294 | 0.0029294 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.06 Other | | 0.004913 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 756942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756942 -408.67474 -408.67474 -335.12987 -99.315632 121.52332 -1027.5973 -408.67474 0 756984 -408.6799 -408.6799 331.65727 285.59672 294.97013 414.40495 -408.6799 0 Loop time of 0.089201 on 1 procs for 42 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.674738066 -408.679895227 -408.679895227 Force two-norm initial, final = 0.926417 0.499708 Force max component initial, final = 0.879147 0.354589 Final line search alpha, max atom move = 2.84877e-08 1.01014e-08 Iterations, force evaluations = 42 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062959 | 0.062959 | 0.062959 | 0.0 | 70.58 Neigh | 0.017373 | 0.017373 | 0.017373 | 0.0 | 19.48 Comm | 0.0030773 | 0.0030773 | 0.0030773 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.06 Other | | 0.005735 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756984 -408.74954 -408.74954 72.533517 112.55823 478.82853 -373.78621 -408.74954 0 757000 -408.75218 -408.75218 124.63508 203.063 137.48221 33.360025 -408.75218 0 757100 -408.75371 -408.75371 -5.4490809 -36.735269 20.520497 -0.13247077 -408.75371 0 757200 -408.75375 -408.75375 -0.77804023 -0.63154693 -0.51469336 -1.1878804 -408.75375 0 757300 -408.75375 -408.75375 0.012126189 0.68504359 0.12795523 -0.77662026 -408.75375 0 757400 -408.75375 -408.75375 -0.0071131005 -0.016229177 -0.091351618 0.086241494 -408.75375 0 757500 -408.75375 -408.75375 -0.00041617447 -0.00030505044 -0.00056823845 -0.0003752345 -408.75375 0 757536 -408.75375 -408.75375 -0.0016989585 -0.0019982767 -0.0020217016 -0.0010768972 -408.75375 0 Loop time of 0.730896 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 = -408.749539936 -408.75375169 -408.75375169 Force two-norm initial, final = 0.572109 2.60419e-06 Force max component initial, final = 0.409444 1.72837e-06 Final line search alpha, max atom move = 1 1.72837e-06 Iterations, force evaluations = 552 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60223 | 0.60223 | 0.60223 | 0.0 | 82.40 Neigh | 0.048538 | 0.048538 | 0.048538 | 0.0 | 6.64 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 2.91 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.08 Other | | 0.05815 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 94 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 : 757536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757536 -408.80193 -408.80193 -175.5804 -242.8602 256.04333 -539.92432 -408.80193 0 757600 -408.80401 -408.80401 1.2376237 -0.68373113 3.0095936 1.3870085 -408.80401 0 757700 -408.80403 -408.80403 3.6422262 4.2153852 1.3782094 5.333084 -408.80403 0 757800 -408.80403 -408.80403 0.11242915 0.030958615 0.21610745 0.090221375 -408.80403 0 757900 -408.80403 -408.80403 0.00066203113 0.00096632396 0.00037485137 0.00064491805 -408.80403 0 758000 -408.80403 -408.80403 2.0441912e-08 1.0939795e-07 2.7363288e-08 -7.5435501e-08 -408.80403 0 758010 -408.80403 -408.80403 1.0201592e-08 2.5244704e-09 8.4674427e-09 1.9612863e-08 -408.80403 0 Loop time of 0.539028 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.80192972 -408.804031843 -408.804031843 Force two-norm initial, final = 0.570607 2.64913e-11 Force max component initial, final = 0.461698 1.67737e-11 Final line search alpha, max atom move = 1 1.67737e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45154 | 0.45154 | 0.45154 | 0.0 | 83.77 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 5.77 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.08 Other | | 0.04057 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 758010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758010 -408.82777 -408.82777 -84.469814 -304.17181 315.81973 -265.05735 -408.82777 0 758100 -408.8282 -408.8282 -1.9969085 20.707857 -4.2093293 -22.489253 -408.8282 0 758200 -408.8282 -408.8282 0.31007552 0.71927835 0.68766989 -0.47672167 -408.8282 0 758300 -408.8282 -408.8282 -0.26308481 -0.32097163 -0.25853186 -0.20975093 -408.8282 0 758400 -408.8282 -408.8282 0.011406701 0.063278495 0.021557998 -0.05061639 -408.8282 0 758500 -408.8282 -408.8282 0.0001048315 -0.00023857752 -0.0010548004 0.0016078724 -408.8282 0 758600 -408.8282 -408.8282 0.00011542336 -0.00027935146 -0.00036616741 0.00099178894 -408.8282 0 758700 -408.8282 -408.8282 1.4290482e-06 -3.0146752e-06 1.6254047e-06 5.676415e-06 -408.8282 0 758800 -408.8282 -408.8282 2.1109603e-07 7.4757393e-08 2.6876411e-07 2.8976658e-07 -408.8282 0 758894 -408.8282 -408.8282 2.033336e-09 9.6171144e-09 9.7972924e-09 -1.3314399e-08 -408.8282 0 Loop time of 1.05692 on 1 procs for 884 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 = -408.82776924 -408.828198111 -408.828198111 Force two-norm initial, final = 0.444123 1.68797e-11 Force max component initial, final = 0.270026 1.13847e-11 Final line search alpha, max atom move = 1 1.13847e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92078 | 0.92078 | 0.92078 | 0.0 | 87.12 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 1.87 Comm | 0.028414 | 0.028414 | 0.028414 | 0.0 | 2.69 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.09 Other | | 0.08683 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758894 -408.82995 -408.82995 -7.9620093 -359.45957 352.40924 -16.835693 -408.82995 0 758900 -408.83004 -408.83004 -0.55476135 -2.9715111 1.5836521 -0.27642498 -408.83004 0 759000 -408.83004 -408.83004 0.029905081 0.087247953 -0.028983671 0.031450961 -408.83004 0 759100 -408.83004 -408.83004 0.0005673793 0.00084194053 0.00024447821 0.00061571914 -408.83004 0 759200 -408.83004 -408.83004 3.1056601e-06 3.3965864e-06 4.4701729e-06 1.4502208e-06 -408.83004 0 759300 -408.83004 -408.83004 -1.3445983e-09 -1.6361061e-08 5.2032543e-08 -3.9705277e-08 -408.83004 0 759335 -408.83004 -408.83004 -4.5857296e-09 1.9282231e-08 -5.9419567e-09 -2.7097463e-08 -408.83004 0 Loop time of 0.520194 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 = -408.829948332 -408.830044426 -408.830044426 Force two-norm initial, final = 0.430632 3.51572e-11 Force max component initial, final = 0.307318 2.31669e-11 Final line search alpha, max atom move = 1 2.31669e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.461 | 0.461 | 0.461 | 0.0 | 88.62 Neigh | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.17 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 2.64 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04398 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 759335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759335 -408.81254 -408.81254 62.229412 -380.37383 373.75062 193.31145 -408.81254 0 759400 -408.81283 -408.81283 -0.80673221 -0.7170995 -1.4401071 -0.26299003 -408.81283 0 759500 -408.81283 -408.81283 -0.095640652 -0.092809354 -0.05219438 -0.14191822 -408.81283 0 759600 -408.81283 -408.81283 0.010801901 0.0054308146 0.0050048297 0.021970058 -408.81283 0 759608 -408.81283 -408.81283 -0.017894727 -0.012722667 -0.022505114 -0.018456399 -408.81283 0 Loop time of 0.321725 on 1 procs for 273 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 = -408.812543817 -408.812832093 -408.812832093 Force two-norm initial, final = 0.487862 2.72355e-05 Force max component initial, final = 0.325197 1.92357e-05 Final line search alpha, max atom move = 1 1.92357e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27321 | 0.27321 | 0.27321 | 0.0 | 84.92 Neigh | 0.013492 | 0.013492 | 0.013492 | 0.0 | 4.19 Comm | 0.0089192 | 0.0089192 | 0.0089192 | 0.0 | 2.77 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.02576 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 759608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759608 -408.78179 -408.78179 113.5265 -369.80927 370.32958 340.05919 -408.78179 0 759700 -408.78244 -408.78244 -3.7435195 -3.4214677 -4.6470076 -3.162083 -408.78244 0 759800 -408.78244 -408.78244 0.16320357 -0.021657627 0.37962975 0.13163858 -408.78244 0 759900 -408.78244 -408.78244 0.12190136 0.15593469 0.041652699 0.16811669 -408.78244 0 760000 -408.78244 -408.78244 -0.042255042 -0.005874364 -0.095413466 -0.025477295 -408.78244 0 760100 -408.78244 -408.78244 -0.00054872725 -0.00069677172 -0.00035194437 -0.00059746568 -408.78244 0 760200 -408.78244 -408.78244 -1.3024638e-05 0.00010706947 2.3741249e-05 -0.00016988463 -408.78244 0 760300 -408.78244 -408.78244 -1.7869736e-07 7.1930902e-08 7.1442327e-08 -6.7946531e-07 -408.78244 0 760313 -408.78244 -408.78244 -1.3211947e-07 -1.5025125e-07 -1.1387725e-07 -1.3222991e-07 -408.78244 0 Loop time of 0.836904 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.781792201 -408.782439707 -408.782439707 Force two-norm initial, final = 0.541567 3.92045e-10 Force max component initial, final = 0.316624 1.28516e-10 Final line search alpha, max atom move = 1 1.28516e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72686 | 0.72686 | 0.72686 | 0.0 | 86.85 Neigh | 0.017225 | 0.017225 | 0.017225 | 0.0 | 2.06 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 2.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.06917 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 760313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760313 -408.74576 -408.74576 133.56379 -341.99898 340.54169 402.14864 -408.74576 0 760400 -408.74662 -408.74662 3.745849 5.9694293 3.8170055 1.4511122 -408.74662 0 760500 -408.74663 -408.74663 -0.64864085 -0.74927743 -0.58672328 -0.60992182 -408.74663 0 760600 -408.74663 -408.74663 0.018236 0.024821924 0.01171943 0.018166648 -408.74663 0 760687 -408.74663 -408.74663 -0.0073450822 -0.0065639995 -0.0090798828 -0.0063913644 -408.74663 0 Loop time of 0.441147 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.745764958 -408.746627 -408.746627 Force two-norm initial, final = 0.548535 1.13025e-05 Force max component initial, final = 0.343857 7.76286e-06 Final line search alpha, max atom move = 1 7.76286e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37023 | 0.37023 | 0.37023 | 0.0 | 83.92 Neigh | 0.023822 | 0.023822 | 0.023822 | 0.0 | 5.40 Comm | 0.012547 | 0.012547 | 0.012547 | 0.0 | 2.84 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.08 Other | | 0.03414 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760687 -408.70917 -408.70917 138.91002 -293.47431 293.9906 416.21376 -408.70917 0 760700 -408.70989 -408.70989 11.845478 22.692028 11.702613 1.1417929 -408.70989 0 760800 -408.71004 -408.71004 -0.69039854 -0.58353339 -0.65205095 -0.83561128 -408.71004 0 760900 -408.71004 -408.71004 -0.24577355 -0.23025421 -0.50537543 -0.0016910256 -408.71004 0 761000 -408.71004 -408.71004 -0.075300441 -0.012518142 -0.053625562 -0.15975762 -408.71004 0 761100 -408.71004 -408.71004 0.0085946007 0.041288724 0.048021439 -0.06352636 -408.71004 0 761200 -408.71004 -408.71004 0.021070061 0.013015408 0.019429338 0.030765435 -408.71004 0 761270 -408.71004 -408.71004 0.0027014486 0.0010698549 0.0089140922 -0.0018796014 -408.71004 0 Loop time of 0.668095 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.709170984 -408.710037948 -408.710037948 Force two-norm initial, final = 0.51534 8.04961e-06 Force max component initial, final = 0.355918 7.6223e-06 Final line search alpha, max atom move = 1 7.6223e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57891 | 0.57891 | 0.57891 | 0.0 | 86.65 Neigh | 0.01733 | 0.01733 | 0.01733 | 0.0 | 2.59 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 2.70 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.05316 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761270 -408.67635 -408.67635 127.60495 -229.95733 238.81486 373.95731 -408.67635 0 761300 -408.677 -408.677 6.7012386 -4.7434027 49.255463 -24.408345 -408.677 0 761400 -408.67703 -408.67703 -0.055844355 -0.76179318 -0.67469704 1.2689571 -408.67703 0 761500 -408.67703 -408.67703 -1.6270163 -1.9740024 -1.0721007 -1.834946 -408.67703 0 761600 -408.67703 -408.67703 -0.75984785 -0.76485934 -0.55597072 -0.95871349 -408.67703 0 761700 -408.67704 -408.67704 -0.11145121 -0.11044997 -0.10081471 -0.12308894 -408.67704 0 761776 -408.67704 -408.67704 0.00020772995 0.0014119661 0.00052504607 -0.0013138223 -408.67704 0 Loop time of 0.605571 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 = -408.676354439 -408.677035125 -408.677035125 Force two-norm initial, final = 0.439024 4.95079e-06 Force max component initial, final = 0.319816 1.2079e-06 Final line search alpha, max atom move = 1 1.2079e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51459 | 0.51459 | 0.51459 | 0.0 | 84.98 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 4.13 Comm | 0.017119 | 0.017119 | 0.017119 | 0.0 | 2.83 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.08 Other | | 0.04827 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 761776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761776 -408.65183 -408.65183 94.652832 -168.98587 173.19255 279.75181 -408.65183 0 761800 -408.6522 -408.6522 -3.3177279 -1.3678974 -0.22110939 -8.364177 -408.6522 0 761900 -408.65223 -408.65223 -0.61346954 -1.6821201 0.13270815 -0.29099668 -408.65223 0 762000 -408.65223 -408.65223 -0.0092886836 -0.031526834 -0.049501716 0.053162499 -408.65223 0 762100 -408.65223 -408.65223 0.0023012363 -0.0040513347 0.0077010442 0.0032539995 -408.65223 0 762200 -408.65223 -408.65223 0.00052749102 1.1602899e-05 0.00070876466 0.00086210549 -408.65223 0 762300 -408.65223 -408.65223 6.7560206e-07 3.1392135e-07 1.0457896e-06 6.6709525e-07 -408.65223 0 762352 -408.65223 -408.65223 -1.7809694e-08 -4.74095e-08 3.0910183e-08 -3.6929764e-08 -408.65223 0 Loop time of 0.642231 on 1 procs for 576 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 = -408.65183242 -408.652227996 -408.652227996 Force two-norm initial, final = 0.325619 5.8684e-11 Force max component initial, final = 0.239273 4.05581e-11 Final line search alpha, max atom move = 1 4.05581e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55483 | 0.55483 | 0.55483 | 0.0 | 86.39 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.94 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 2.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.08 Other | | 0.05036 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 762352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762352 -408.63625 -408.63625 61.565205 -99.899532 104.54883 180.04632 -408.63625 0 762400 -408.63639 -408.63639 -2.0206912 -8.5848591 2.5557076 -0.032921981 -408.63639 0 762500 -408.6364 -408.6364 0.50252873 0.2300149 0.63984576 0.63772552 -408.6364 0 762600 -408.6364 -408.6364 0.2794827 0.69853435 -0.07566648 0.21558025 -408.6364 0 762700 -408.6364 -408.6364 0.12259537 0.3703571 0.092228093 -0.094799096 -408.6364 0 762800 -408.6364 -408.6364 0.00011455045 -0.00053544246 -0.00031047441 0.0011895682 -408.6364 0 762853 -408.6364 -408.6364 7.3769242e-06 1.6112438e-05 1.3033631e-05 -7.0152966e-06 -408.6364 0 Loop time of 0.600684 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.636245224 -408.636402085 -408.636402085 Force two-norm initial, final = 0.203313 4.64151e-08 Force max component initial, final = 0.154006 1.37838e-08 Final line search alpha, max atom move = 1 1.37838e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52035 | 0.52035 | 0.52035 | 0.0 | 86.63 Neigh | 0.014784 | 0.014784 | 0.014784 | 0.0 | 2.46 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 2.71 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.04861 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 762853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762853 -408.63168 -408.63168 17.808688 -34.931992 33.861543 54.496514 -408.63168 0 762900 -408.63169 -408.63169 1.8841837 2.5847925 0.30777287 2.7599859 -408.63169 0 763000 -408.63169 -408.63169 0.18705568 0.67541066 -0.037883196 -0.076360411 -408.63169 0 763100 -408.63169 -408.63169 0.023564291 0.041577132 0.026989637 0.0021261051 -408.63169 0 763196 -408.63169 -408.63169 0.019534643 0.048347269 -0.0037346121 0.013991271 -408.63169 0 Loop time of 0.368187 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.63167869 -408.631694285 -408.631694285 Force two-norm initial, final = 0.0643467 4.47642e-05 Force max component initial, final = 0.0466168 4.13584e-05 Final line search alpha, max atom move = 1 4.13584e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32655 | 0.32655 | 0.32655 | 0.0 | 88.69 Neigh | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.50 Comm | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 2.61 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.08 Other | | 0.0298 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 763196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763196 -408.63773 -408.63773 -22.521193 37.800795 -36.628204 -68.736171 -408.63773 0 763200 -408.63773 -408.63773 -65.886187 -70.708324 -25.398878 -101.55136 -408.63773 0 763300 -408.63775 -408.63775 1.774053 0.31162435 4.045877 0.96465776 -408.63775 0 763400 -408.63775 -408.63775 0.22862131 -0.034015778 0.30052243 0.41935728 -408.63775 0 763500 -408.63775 -408.63775 0.16090727 -0.081294179 0.12843554 0.43558045 -408.63775 0 763600 -408.63775 -408.63775 -4.9564598e-05 -0.014928094 -0.0015252068 0.016304607 -408.63775 0 763656 -408.63775 -408.63775 3.1749324e-05 0.0014868843 -0.0023256423 0.00093400595 -408.63775 0 Loop time of 0.499685 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.637727879 -408.637750053 -408.637750053 Force two-norm initial, final = 0.0761634 2.57944e-06 Force max component initial, final = 0.0587983 1.9894e-06 Final line search alpha, max atom move = 1 1.9894e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43788 | 0.43788 | 0.43788 | 0.0 | 87.63 Neigh | 0.0082226 | 0.0082226 | 0.0082226 | 0.0 | 1.65 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 2.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.08 Other | | 0.03976 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763656 -408.65432 -408.65432 -62.800624 105.09501 -105.48547 -188.01141 -408.65432 0 763700 -408.65448 -408.65448 -3.0018779 0.5424453 -3.9345536 -5.6135253 -408.65448 0 763800 -408.65449 -408.65449 0.004793388 -0.25276575 -0.45997205 0.72711796 -408.65449 0 763900 -408.65449 -408.65449 0.53936555 0.52100605 0.3904303 0.70666032 -408.65449 0 764000 -408.65449 -408.65449 -0.023171989 0.047530004 0.098006994 -0.21505296 -408.65449 0 764100 -408.65449 -408.65449 -0.061305056 -0.01488199 -0.017471953 -0.15156123 -408.65449 0 764200 -408.65449 -408.65449 -0.15144819 -0.064507189 -0.32865801 -0.061179364 -408.65449 0 764300 -408.65449 -408.65449 -0.22260862 -0.28044193 -0.029052018 -0.35833191 -408.65449 0 764400 -408.65449 -408.65449 0.0027601025 -0.12496102 0.16709383 -0.033852506 -408.65449 0 764429 -408.65449 -408.65449 -5.0261267e-05 -0.0018357453 -0.0037410386 0.0054260001 -408.65449 0 Loop time of 0.902306 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.654316297 -408.654487476 -408.654487476 Force two-norm initial, final = 0.211024 6.05021e-06 Force max component initial, final = 0.160826 4.64162e-06 Final line search alpha, max atom move = 1 4.64162e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78053 | 0.78053 | 0.78053 | 0.0 | 86.50 Neigh | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.56 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 2.74 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.08 Other | | 0.07299 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 764429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764429 -408.68024 -408.68024 -97.537375 169.85547 -171.29175 -291.17584 -408.68024 0 764500 -408.68065 -408.68065 -15.721258 -2.0874935 -5.108432 -39.967849 -408.68065 0 764600 -408.68066 -408.68066 -0.077556132 -0.41906484 0.057891411 0.12850503 -408.68066 0 764700 -408.68066 -408.68066 -0.13230302 -0.35052465 -0.19930559 0.15292118 -408.68066 0 764800 -408.68066 -408.68066 -0.0037054616 -0.0042354468 -0.0044549907 -0.0024259473 -408.68066 0 764900 -408.68066 -408.68066 -4.1665289e-06 8.6353045e-06 -1.9570376e-05 -1.5645151e-06 -408.68066 0 765000 -408.68066 -408.68066 -1.3669417e-08 -1.1171144e-08 -2.31309e-08 -6.7062064e-09 -408.68066 0 765084 -408.68066 -408.68066 -4.6952059e-10 -1.5411831e-09 -1.432097e-10 2.7583105e-10 -408.68066 0 Loop time of 0.786815 on 1 procs for 655 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.680241005 -408.680659809 -408.680659809 Force two-norm initial, final = 0.332463 3.64374e-12 Force max component initial, final = 0.249061 1.31798e-12 Final line search alpha, max atom move = 1 1.31798e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67249 | 0.67249 | 0.67249 | 0.0 | 85.47 Neigh | 0.026836 | 0.026836 | 0.026836 | 0.0 | 3.41 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.83 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.08 Other | | 0.06442 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 765084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765084 -408.71359 -408.71359 -124.57691 226.86073 -232.24622 -368.34525 -408.71359 0 765100 -408.71415 -408.71415 14.402334 64.515983 -11.331711 -9.9772705 -408.71415 0 765200 -408.71427 -408.71427 26.360079 40.140443 19.856885 19.08291 -408.71427 0 765300 -408.71427 -408.71427 -0.5273692 0.15216108 0.015116954 -1.7493856 -408.71427 0 765400 -408.71427 -408.71427 -0.21172954 0.014090419 -0.61840857 -0.030870475 -408.71427 0 765500 -408.71427 -408.71427 0.059063565 0.082198072 -0.032569575 0.1275622 -408.71427 0 765600 -408.71427 -408.71427 -0.0010830023 -0.0041615517 0.0012051349 -0.00029258994 -408.71427 0 765700 -408.71427 -408.71427 -8.7467494e-05 -4.3885824e-05 -0.00011321043 -0.00010530623 -408.71427 0 765800 -408.71427 -408.71427 -3.5997965e-08 1.5550774e-08 -1.026789e-06 9.0324431e-07 -408.71427 0 765879 -408.71427 -408.71427 -1.8635834e-08 -2.4543984e-08 -1.7963474e-08 -1.3400044e-08 -408.71427 0 Loop time of 0.930113 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.713590285 -408.714274712 -408.714274712 Force two-norm initial, final = 0.431208 3.50583e-11 Force max component initial, final = 0.315044 2.09861e-11 Final line search alpha, max atom move = 1 2.09861e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79579 | 0.79579 | 0.79579 | 0.0 | 85.56 Neigh | 0.033378 | 0.033378 | 0.033378 | 0.0 | 3.59 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 2.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.08 Other | | 0.07431 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 765879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765879 -408.75071 -408.75071 -136.1867 284.24974 -285.93559 -406.87426 -408.75071 0 765900 -408.75147 -408.75147 -5.5353268 26.447912 -48.136358 5.0824664 -408.75147 0 766000 -408.75157 -408.75157 -2.9767453 -2.7572909 -6.6815168 0.50857176 -408.75157 0 766100 -408.75157 -408.75157 -0.67499256 -1.5429261 0.2399658 -0.72201734 -408.75157 0 766195 -408.75157 -408.75157 0.075279885 0.061096564 0.08842147 0.07632162 -408.75157 0 Loop time of 0.385219 on 1 procs for 316 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 = -408.750709945 -408.75156918 -408.75156918 Force two-norm initial, final = 0.501789 0.00014635 Force max component initial, final = 0.347964 7.56234e-05 Final line search alpha, max atom move = 1 7.56234e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31759 | 0.31759 | 0.31759 | 0.0 | 82.44 Neigh | 0.026175 | 0.026175 | 0.026175 | 0.0 | 6.79 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 2.88 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.08 Other | | 0.02999 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 766195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766195 -408.78704 -408.78704 -130.64514 330.94399 -327.7487 -395.13071 -408.78704 0 766200 -408.78751 -408.78751 13.756693 390.74957 72.802384 -422.28187 -408.78751 0 766300 -408.78788 -408.78788 2.1648343 3.6926334 0.4887836 2.313086 -408.78788 0 766400 -408.78788 -408.78788 0.13771096 0.15157553 0.024460372 0.23709698 -408.78788 0 766500 -408.78788 -408.78788 0.0017481615 0.006547446 0.0027394777 -0.0040424391 -408.78788 0 766600 -408.78788 -408.78788 -0.00048950545 -0.00069470144 -0.00088591952 0.00011210461 -408.78788 0 766683 -408.78788 -408.78788 -4.9835669e-08 -5.5655061e-08 -3.5985318e-08 -5.7866629e-08 -408.78788 0 Loop time of 0.58593 on 1 procs for 488 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 = -408.787037492 -408.787881455 -408.787881455 Force two-norm initial, final = 0.532999 7.56219e-11 Force max component initial, final = 0.337885 4.94881e-11 Final line search alpha, max atom move = 1 4.94881e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49844 | 0.49844 | 0.49844 | 0.0 | 85.07 Neigh | 0.023095 | 0.023095 | 0.023095 | 0.0 | 3.94 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 2.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.04728 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766683 -408.81755 -408.81755 -109.57862 355.67768 -358.80096 -325.61259 -408.81755 0 766700 -408.81807 -408.81807 8.4583957 -8.4704885 -18.089079 51.934754 -408.81807 0 766800 -408.81816 -408.81816 -0.45246698 -0.67010142 -0.58311266 -0.10418686 -408.81816 0 766900 -408.81817 -408.81817 1.5821969 1.7506185 2.1795113 0.81646074 -408.81817 0 767000 -408.81817 -408.81817 0.0019958038 -0.00035097735 0.032001787 -0.025663398 -408.81817 0 767100 -408.81817 -408.81817 1.0203371e-05 -6.1001709e-06 2.6561896e-05 1.0148389e-05 -408.81817 0 767200 -408.81817 -408.81817 9.6134506e-09 -1.102009e-08 2.5700159e-08 1.4160282e-08 -408.81817 0 767210 -408.81817 -408.81817 3.1095702e-09 1.9376977e-09 2.7844399e-09 4.6065731e-09 -408.81817 0 Loop time of 0.630023 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.817550288 -408.818165673 -408.818165673 Force two-norm initial, final = 0.521315 9.18256e-12 Force max component initial, final = 0.306788 3.93913e-12 Final line search alpha, max atom move = 1 3.93913e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53789 | 0.53789 | 0.53789 | 0.0 | 85.38 Neigh | 0.023345 | 0.023345 | 0.023345 | 0.0 | 3.71 Comm | 0.017535 | 0.017535 | 0.017535 | 0.0 | 2.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.05061 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 767210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767210 -408.83491 -408.83491 -61.370449 367.51743 -368.81793 -182.81085 -408.83491 0 767211 -408.83491 -408.83491 -61.370449 367.51743 -368.81793 -182.81085 -408.83491 0 Loop time of 0.0269849 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.834906681 -408.834906681 -408.834906681 Force two-norm initial, final = 0.474347 0.474347 Force max component initial, final = 0.315327 0.315327 Final line search alpha, max atom move = 3.0244e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023999 | 0.023999 | 0.023999 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.002251 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 767211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767211 -408.83141 -408.83141 -46.93519 721.26053 -715.51745 -146.54866 -408.83141 0 767300 -408.83191 -408.83191 1.6123712 5.0151666 -2.07125 1.893197 -408.83191 0 767400 -408.83191 -408.83191 -0.76370393 -2.0950454 0.48518293 -0.68124934 -408.83191 0 767500 -408.83191 -408.83191 -0.23047453 -0.53622224 0.27960166 -0.43480302 -408.83191 0 767600 -408.83191 -408.83191 -0.0086479936 -0.046477706 -0.0018588631 0.022392588 -408.83191 0 767700 -408.83191 -408.83191 -0.00062939222 -0.0010247846 -0.00038153611 -0.000481856 -408.83191 0 767733 -408.83191 -408.83191 0.00023424983 0.00033268831 0.00017060435 0.00019945684 -408.83191 0 Loop time of 0.631177 on 1 procs for 522 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.831409748 -408.831910914 -408.831910914 Force two-norm initial, final = 0.878511 3.62462e-07 Force max component initial, final = 0.616654 2.84241e-07 Final line search alpha, max atom move = 1 2.84241e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54426 | 0.54426 | 0.54426 | 0.0 | 86.23 Neigh | 0.016677 | 0.016677 | 0.016677 | 0.0 | 2.64 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 2.77 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.08 Other | | 0.05218 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 767733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767733 -408.8047 -408.8047 98.208749 317.27435 -321.65542 299.00731 -408.8047 0 767800 -408.80519 -408.80519 2.5324376 -7.0455061 10.19814 4.4446792 -408.80519 0 767900 -408.8052 -408.8052 0.37949658 1.181301 0.45641633 -0.49922765 -408.8052 0 768000 -408.8052 -408.8052 0.17262602 0.18126836 0.16325618 0.1733535 -408.8052 0 768100 -408.8052 -408.8052 0.031967488 0.065635648 -0.075859041 0.10612586 -408.8052 0 768200 -408.8052 -408.8052 0.00060571074 0.00014096162 0.0010907315 0.00058543912 -408.8052 0 768300 -408.8052 -408.8052 6.4102945e-07 6.0932715e-07 5.5007259e-07 7.6368862e-07 -408.8052 0 768400 -408.8052 -408.8052 6.9366284e-09 -1.9385501e-08 1.1616822e-08 2.8578564e-08 -408.8052 0 768417 -408.8052 -408.8052 1.7417786e-08 -1.6301756e-09 2.2624003e-08 3.125953e-08 -408.8052 0 Loop time of 0.990659 on 1 procs for 684 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 = -408.804701114 -408.805202861 -408.805202861 Force two-norm initial, final = 0.47028 3.30901e-11 Force max component initial, final = 0.274995 2.67228e-11 Final line search alpha, max atom move = 1 2.67228e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83676 | 0.83676 | 0.83676 | 0.0 | 84.46 Neigh | 0.042197 | 0.042197 | 0.042197 | 0.0 | 4.26 Comm | 0.02696 | 0.02696 | 0.02696 | 0.0 | 2.72 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.08378 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 768417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768417 -408.751 -408.751 197.21779 261.9287 -266.75167 596.47634 -408.751 0 768500 -408.75268 -408.75268 11.378626 3.033776 11.495872 19.606229 -408.75268 0 768600 -408.75271 -408.75271 -2.7988129 -2.2199095 -4.7503132 -1.4262162 -408.75271 0 768700 -408.75271 -408.75271 -0.12266358 -0.50355648 0.12856016 0.0070055858 -408.75271 0 768800 -408.75271 -408.75271 -0.075390556 -0.13406592 0.30912628 -0.40123203 -408.75271 0 768900 -408.75271 -408.75271 0.007828926 0.00093052352 0.0079026302 0.014653624 -408.75271 0 769000 -408.75271 -408.75271 -0.00086971533 -0.00042880544 -0.0010013988 -0.0011789418 -408.75271 0 769082 -408.75271 -408.75271 3.8963448e-05 8.749892e-05 3.2211885e-05 -2.8204606e-06 -408.75271 0 Loop time of 0.872753 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.750999427 -408.752709785 -408.752709785 Force two-norm initial, final = 0.623103 1.14122e-07 Force max component initial, final = 0.509985 7.48139e-08 Final line search alpha, max atom move = 1 7.48139e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73757 | 0.73757 | 0.73757 | 0.0 | 84.51 Neigh | 0.036029 | 0.036029 | 0.036029 | 0.0 | 4.13 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.07334 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 769082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769082 -408.67413 -408.67413 286.511 182.19043 -199.77366 877.11623 -408.67413 0 769100 -408.67713 -408.67713 -86.177453 0.55800823 -156.44473 -102.64564 -408.67713 0 769200 -408.67766 -408.67766 7.5486401 3.1250493 8.3408338 11.180037 -408.67766 0 769300 -408.67766 -408.67766 0.20876006 1.8182393 -0.89725972 -0.29469944 -408.67766 0 769400 -408.67766 -408.67766 -0.00024250685 0.014978502 -0.022147461 0.0064414384 -408.67766 0 769500 -408.67766 -408.67766 -0.00073516415 -0.00061917864 -0.00048910118 -0.0010972126 -408.67766 0 769600 -408.67766 -408.67766 5.189826e-05 5.9103288e-05 4.8105503e-05 4.8485989e-05 -408.67766 0 769700 -408.67766 -408.67766 -6.8653552e-09 -3.231197e-08 1.0218626e-08 1.4972779e-09 -408.67766 0 769768 -408.67766 -408.67766 -5.765244e-09 -1.0175899e-09 -7.5728625e-09 -8.7052795e-09 -408.67766 0 Loop time of 0.906951 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.674126985 -408.677661492 -408.677661492 Force two-norm initial, final = 0.819665 1.16703e-11 Force max component initial, final = 0.750039 7.44251e-12 Final line search alpha, max atom move = 1 7.44251e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76185 | 0.76185 | 0.76185 | 0.0 | 84.00 Neigh | 0.041924 | 0.041924 | 0.041924 | 0.0 | 4.62 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 2.87 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.07629 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 769768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769768 -408.58013 -408.58013 358.76239 101.25788 -136.41101 1111.4403 -408.58013 0 769800 -408.58534 -408.58534 -57.79086 34.347508 -121.79962 -85.920467 -408.58534 0 769900 -408.5856 -408.5856 6.6525568 8.4568221 5.7321492 5.768699 -408.5856 0 770000 -408.5856 -408.5856 -0.9080426 -1.0490068 -0.8074706 -0.8676504 -408.5856 0 770100 -408.5856 -408.5856 0.21295471 0.16238983 0.24369029 0.23278401 -408.5856 0 770200 -408.5856 -408.5856 0.002632694 -0.001021501 -0.0031455753 0.012065158 -408.5856 0 770300 -408.5856 -408.5856 -0.001059754 -0.00099737255 0.00061855286 -0.0028004423 -408.5856 0 770400 -408.5856 -408.5856 -0.0030478611 -0.0017124196 -0.0026595858 -0.0047715778 -408.5856 0 770500 -408.5856 -408.5856 -5.5885601e-05 0.00025057517 -0.00032951323 -8.8718738e-05 -408.5856 0 770600 -408.5856 -408.5856 -1.1089539e-08 -5.5053618e-09 -1.4012731e-08 -1.3750524e-08 -408.5856 0 770619 -408.5856 -408.5856 9.4947732e-09 1.5184194e-08 -8.7385244e-09 2.203865e-08 -408.5856 0 Loop time of 1.11789 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.580132971 -408.585604312 -408.585604312 Force two-norm initial, final = 1.0063 2.46155e-11 Force max component initial, final = 0.950616 1.88452e-11 Final line search alpha, max atom move = 1 1.88452e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9529 | 0.9529 | 0.9529 | 0.0 | 85.24 Neigh | 0.037216 | 0.037216 | 0.037216 | 0.0 | 3.33 Comm | 0.031629 | 0.031629 | 0.031629 | 0.0 | 2.83 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.09505 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 770619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770619 -408.4764 -408.4764 407.7272 26.803636 -76.259294 1272.6373 -408.4764 0 770700 -408.48329 -408.48329 -28.502823 -25.942593 -36.746573 -22.819303 -408.48329 0 770800 -408.48335 -408.48335 2.8778517 7.6382261 0.72289285 0.27243624 -408.48335 0 770900 -408.48335 -408.48335 -0.38813088 0.46254153 -0.52869148 -1.0982427 -408.48335 0 771000 -408.48335 -408.48335 -0.022822656 -0.046256878 -0.10146731 0.079256224 -408.48335 0 771100 -408.48335 -408.48335 0.00721693 0.0025820512 -0.0067776835 0.025846422 -408.48335 0 771200 -408.48335 -408.48335 0.00050149397 0.0097604317 0.013521613 -0.021777563 -408.48335 0 771300 -408.48335 -408.48335 0.0011690377 0.008999161 -0.015420972 0.009928924 -408.48335 0 771378 -408.48335 -408.48335 -0.00012578853 0.00011450879 -0.00026758611 -0.00022428829 -408.48335 0 Loop time of 0.99452 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.476400172 -408.483348067 -408.483348067 Force two-norm initial, final = 1.14132 6.93739e-07 Force max component initial, final = 1.08879 2.29018e-07 Final line search alpha, max atom move = 1 2.29018e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83509 | 0.83509 | 0.83509 | 0.0 | 83.97 Neigh | 0.046578 | 0.046578 | 0.046578 | 0.0 | 4.68 Comm | 0.028466 | 0.028466 | 0.028466 | 0.0 | 2.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.08341 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 771378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771378 -408.36942 -408.36942 434.84492 -31.552643 -25.496793 1361.5842 -408.36942 0 771400 -408.37631 -408.37631 -13.442868 -18.897082 -12.255009 -9.1765117 -408.37631 0 771500 -408.37709 -408.37709 4.42295 5.779571 3.1944147 4.2948644 -408.37709 0 771600 -408.37709 -408.37709 1.3320733 1.1619402 1.3917766 1.4425032 -408.37709 0 771700 -408.37709 -408.37709 -1.148536 -0.39920803 -0.66307703 -2.3833228 -408.37709 0 771800 -408.37709 -408.37709 0.025311853 0.026061583 0.0037637336 0.046110244 -408.37709 0 771900 -408.37709 -408.37709 0.00087364186 0.0016503964 0.0011585561 -0.00018802688 -408.37709 0 772000 -408.37709 -408.37709 0.00019261723 7.620049e-05 0.00016971104 0.00033194015 -408.37709 0 772100 -408.37709 -408.37709 5.8442665e-05 5.3719244e-05 6.5135286e-05 5.6473466e-05 -408.37709 0 772200 -408.37709 -408.37709 -8.55016e-09 -1.3544645e-08 -1.7779611e-08 5.6737757e-09 -408.37709 0 772217 -408.37709 -408.37709 -1.5858675e-09 -1.2220088e-09 -2.2793079e-09 -1.2562857e-09 -408.37709 0 Loop time of 1.12772 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.369418569 -408.377091882 -408.377091882 Force two-norm initial, final = 1.21764 2.86856e-12 Force max component initial, final = 1.16527 1.9514e-12 Final line search alpha, max atom move = 1 1.9514e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9536 | 0.9536 | 0.9536 | 0.0 | 84.56 Neigh | 0.043417 | 0.043417 | 0.043417 | 0.0 | 3.85 Comm | 0.032241 | 0.032241 | 0.032241 | 0.0 | 2.86 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09726 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 772217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772217 -408.2662 -408.2662 430.66937 -72.29425 7.7715199 1356.5308 -408.2662 0 772300 -408.27366 -408.27366 -8.0104753 -13.89768 -27.254524 17.120778 -408.27366 0 772400 -408.27371 -408.27371 1.9453706 -5.6619621 5.1547633 6.3433107 -408.27371 0 772500 -408.27371 -408.27371 2.2542986 -0.59063483 0.63615316 6.7173774 -408.27371 0 772600 -408.27371 -408.27371 -0.20742981 -0.055489195 -0.29362585 -0.27317438 -408.27371 0 772700 -408.27371 -408.27371 0.0031199733 0.0032711084 0.0026325801 0.0034562314 -408.27371 0 772800 -408.27371 -408.27371 0.00028966456 0.0001117389 0.00030453858 0.0004527162 -408.27371 0 772822 -408.27371 -408.27371 -4.0420099e-05 -3.6128578e-05 -1.2844834e-05 -7.2286886e-05 -408.27371 0 Loop time of 0.830158 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.266197486 -408.273710794 -408.273710794 Force two-norm initial, final = 1.21367 8.96785e-08 Force max component initial, final = 1.16137 6.18752e-08 Final line search alpha, max atom move = 1 6.18752e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69724 | 0.69724 | 0.69724 | 0.0 | 83.99 Neigh | 0.037921 | 0.037921 | 0.037921 | 0.0 | 4.57 Comm | 0.02398 | 0.02398 | 0.02398 | 0.0 | 2.89 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.07016 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772822 -408.1707 -408.1707 407.32985 -102.18402 30.970812 1293.2028 -408.1707 0 772900 -408.17739 -408.17739 -41.299276 -58.039455 18.637377 -84.495749 -408.17739 0 773000 -408.17744 -408.17744 0.46466148 -0.18698573 2.2792594 -0.69828926 -408.17744 0 773100 -408.17745 -408.17745 -1.9806747 -2.0761865 -1.8857529 -1.9800846 -408.17745 0 773200 -408.17745 -408.17745 0.024048877 0.075773357 0.3500788 -0.35370553 -408.17745 0 773300 -408.17745 -408.17745 0.060550672 0.027714587 0.065684321 0.08825311 -408.17745 0 773400 -408.17745 -408.17745 0.0016124809 -0.0047368539 0.0066434306 0.0029308659 -408.17745 0 773500 -408.17745 -408.17745 0.00010334738 -0.00019214645 5.4720235e-05 0.00044746835 -408.17745 0 773600 -408.17745 -408.17745 -5.4691041e-08 -9.7337583e-07 9.2793055e-07 -1.1862785e-07 -408.17745 0 773671 -408.17745 -408.17745 2.0895049e-08 7.954896e-09 4.6590592e-08 8.1396599e-09 -408.17745 0 Loop time of 1.1246 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.170704172 -408.177445807 -408.177445807 Force two-norm initial, final = 1.15834 4.14542e-11 Force max component initial, final = 1.10757 3.99162e-11 Final line search alpha, max atom move = 1 3.99162e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95837 | 0.95837 | 0.95837 | 0.0 | 85.22 Neigh | 0.039122 | 0.039122 | 0.039122 | 0.0 | 3.48 Comm | 0.031262 | 0.031262 | 0.031262 | 0.0 | 2.78 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.09 Other | | 0.09471 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 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 : 773671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773671 -408.18922 -408.18922 -47.569615 -14.889024 23.289375 -151.10919 -408.18922 0 773700 -408.18931 -408.18931 10.948389 7.0482579 15.986249 9.8106599 -408.18931 0 773800 -408.18932 -408.18932 -1.517461 1.4111196 -1.3158234 -4.6476792 -408.18932 0 773900 -408.18932 -408.18932 -0.11951239 -0.14571686 -0.071757398 -0.14106291 -408.18932 0 774000 -408.18932 -408.18932 -0.029806815 -0.044538039 -0.024333299 -0.020549107 -408.18932 0 774100 -408.18932 -408.18932 -0.00029516245 -0.00054548312 -7.9965842e-05 -0.0002600384 -408.18932 0 774130 -408.18932 -408.18932 -4.3499791e-07 6.4821592e-06 9.1316466e-06 -1.69188e-05 -408.18932 0 Loop time of 0.63255 on 1 procs for 459 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.189218616 -408.18931794 -408.18931794 Force two-norm initial, final = 0.136897 1.75008e-08 Force max component initial, final = 0.129467 1.44959e-08 Final line search alpha, max atom move = 1 1.44959e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54308 | 0.54308 | 0.54308 | 0.0 | 85.85 Neigh | 0.016173 | 0.016173 | 0.016173 | 0.0 | 2.56 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 2.78 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.08 Other | | 0.0551 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 774130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774130 -408.09724 -408.09724 371.29363 -114.51388 50.552184 1177.8426 -408.09724 0 774200 -408.10268 -408.10268 -4.604415 -28.364252 -13.189363 27.740369 -408.10268 0 774300 -408.10279 -408.10279 -4.3761992 -3.0249628 -8.3150682 -1.7885667 -408.10279 0 774400 -408.10279 -408.10279 0.51294601 1.0910515 0.11297431 0.3348122 -408.10279 0 774500 -408.10279 -408.10279 -0.081821494 -0.071889375 -0.080687617 -0.09288749 -408.10279 0 774600 -408.10279 -408.10279 0.0037238785 -0.019528903 0.037051669 -0.0063511309 -408.10279 0 774662 -408.10279 -408.10279 -0.017839727 -0.015041469 -0.019960927 -0.018516784 -408.10279 0 Loop time of 0.746652 on 1 procs for 532 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 = -408.097244774 -408.102786361 -408.102786361 Force two-norm initial, final = 1.05636 2.67003e-05 Force max component initial, final = 1.0091 1.71065e-05 Final line search alpha, max atom move = 1 1.71065e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62022 | 0.62022 | 0.62022 | 0.0 | 83.07 Neigh | 0.040911 | 0.040911 | 0.040911 | 0.0 | 5.48 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.08 Other | | 0.06298 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 774662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774662 -408.02305 -408.02305 327.61271 -110.29845 53.740689 1039.3959 -408.02305 0 774694 -408.027 -408.027 92.071248 11.8401 17.727533 246.64611 -408.027 0 Loop time of 0.082726 on 1 procs for 32 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.023050541 -408.027001476 -408.027001476 Force two-norm initial, final = 0.9329 0.214012 Force max component initial, final = 0.890804 0.21137 Final line search alpha, max atom move = 1.51166e-07 3.19519e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060993 | 0.060993 | 0.060993 | 0.0 | 73.73 Neigh | 0.012793 | 0.012793 | 0.012793 | 0.0 | 15.46 Comm | 0.0027452 | 0.0027452 | 0.0027452 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.06 Other | | 0.006147 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774694 -407.95921 -407.95921 374.62703 -92.073985 71.472773 1144.4823 -407.95921 0 774700 -407.96175 -407.96175 104.8825 123.41085 -106.71907 297.95573 -407.96175 0 774723 -407.96282 -407.96282 111.41794 -10.150419 278.20741 66.196842 -407.96282 0 Loop time of 0.0663381 on 1 procs for 29 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.959214405 -407.962822016 -407.962822016 Force two-norm initial, final = 1.01455 0.250013 Force max component initial, final = 0.981105 0.238593 Final line search alpha, max atom move = 1.17556e-07 2.80479e-08 Iterations, force evaluations = 29 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051163 | 0.051163 | 0.051163 | 0.0 | 77.12 Neigh | 0.008199 | 0.008199 | 0.008199 | 0.0 | 12.36 Comm | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 3.16 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.07 Other | | 0.004816 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774723 -407.90834 -407.90834 341.47994 -101.76161 322.40654 803.7949 -407.90834 0 774800 -407.91287 -407.91287 -4.3764929 0.48929236 -0.81523505 -12.803536 -407.91287 0 774900 -407.91304 -407.91304 -0.76075708 -0.94161165 -1.4621157 0.12145615 -407.91304 0 775000 -407.91304 -407.91304 1.1902508 1.9613055 0.94262207 0.66682475 -407.91304 0 775100 -407.91304 -407.91304 1.0096071 0.95857784 0.9119587 1.1582848 -407.91304 0 775200 -407.91304 -407.91304 0.090000042 0.28001363 0.12665846 -0.13667197 -407.91304 0 775300 -407.91304 -407.91304 3.3630016e-05 -0.0053527674 0.0020140213 0.0034396361 -407.91304 0 775387 -407.91304 -407.91304 0.0030322826 0.0041740747 0.0019545494 0.0029682236 -407.91304 0 Loop time of 0.879956 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.908342611 -407.913043303 -407.913043303 Force two-norm initial, final = 0.776381 4.73372e-06 Force max component initial, final = 0.68923 3.5809e-06 Final line search alpha, max atom move = 1 3.5809e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72869 | 0.72869 | 0.72869 | 0.0 | 82.81 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 5.83 Comm | 0.02591 | 0.02591 | 0.02591 | 0.0 | 2.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.08 Other | | 0.07324 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775387 -407.87399 -407.87399 168.06242 -65.832776 35.98217 534.03787 -407.87399 0 775400 -407.87492 -407.87492 13.249837 10.585823 -37.612802 66.77649 -407.87492 0 775500 -407.87513 -407.87513 -14.503334 -16.679526 -21.440657 -5.389819 -407.87513 0 775600 -407.87513 -407.87513 -0.85856503 -0.91963818 -0.74435693 -0.91169998 -407.87513 0 775700 -407.87513 -407.87513 -0.14775335 -0.35999942 0.14782122 -0.23108184 -407.87513 0 775800 -407.87513 -407.87513 0.032735102 -0.0054386681 0.26853175 -0.16488777 -407.87513 0 775900 -407.87513 -407.87513 0.001461839 -0.0017090873 0.0063781607 -0.0002835563 -407.87513 0 775933 -407.87513 -407.87513 -0.00084288256 -0.0052758762 -0.003582801 0.0063300295 -407.87513 0 Loop time of 0.739547 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.873991342 -407.875131498 -407.875131498 Force two-norm initial, final = 0.479871 7.79631e-06 Force max component initial, final = 0.458076 5.42945e-06 Final line search alpha, max atom move = 1 5.42945e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60888 | 0.60888 | 0.60888 | 0.0 | 82.33 Neigh | 0.046846 | 0.046846 | 0.046846 | 0.0 | 6.33 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 2.94 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.06137 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 775933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775933 -407.84985 -407.84985 109.37658 -45.200491 22.896583 350.43366 -407.84985 0 776000 -407.85034 -407.85034 -24.487183 -33.612584 -40.073155 0.22419101 -407.85034 0 776100 -407.85035 -407.85035 1.2508563 0.46409182 1.6997373 1.5887397 -407.85035 0 776200 -407.85035 -407.85035 0.080073484 0.022199318 0.18538743 0.032633703 -407.85035 0 776300 -407.85035 -407.85035 0.0003299489 -0.0064714418 -0.0018381693 0.0092994578 -407.85035 0 776400 -407.85035 -407.85035 -3.8965089e-05 7.0156968e-06 -7.2134463e-05 -5.1776502e-05 -407.85035 0 776470 -407.85035 -407.85035 1.3909331e-06 4.5335968e-06 -1.0053285e-06 6.4453085e-07 -407.85035 0 Loop time of 0.678344 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849851171 -407.850348625 -407.850348625 Force two-norm initial, final = 0.315081 5.37782e-09 Force max component initial, final = 0.300642 3.89006e-09 Final line search alpha, max atom move = 1 3.89006e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 85.51 Neigh | 0.02059 | 0.02059 | 0.02059 | 0.0 | 3.04 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05792 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 776470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776470 -407.83757 -407.83757 56.752569 -21.644979 11.287597 180.61509 -407.83757 0 776500 -407.83768 -407.83768 -3.0935103 -8.1583468 -10.204644 9.0824603 -407.83768 0 776600 -407.83769 -407.83769 0.021970788 -0.066111971 -1.0866672 1.2186915 -407.83769 0 776700 -407.83769 -407.83769 -0.050559838 -0.017166026 0.14672096 -0.28123445 -407.83769 0 776800 -407.83769 -407.83769 -0.011965723 0.042813998 0.026497395 -0.10520856 -407.83769 0 776900 -407.83769 -407.83769 -0.0001396755 -0.00012466712 -0.00010538132 -0.00018897806 -407.83769 0 777000 -407.83769 -407.83769 -1.8003314e-06 -6.967226e-07 -2.8466636e-06 -1.857608e-06 -407.83769 0 777020 -407.83769 -407.83769 7.8308769e-07 1.9304993e-06 3.212779e-07 9.7485848e-08 -407.83769 0 Loop time of 0.710317 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.837570763 -407.837694862 -407.837694862 Force two-norm initial, final = 0.161622 1.69053e-09 Force max component initial, final = 0.154971 1.65654e-09 Final line search alpha, max atom move = 1 1.65654e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61349 | 0.61349 | 0.61349 | 0.0 | 86.37 Neigh | 0.014265 | 0.014265 | 0.014265 | 0.0 | 2.01 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.06204 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777020 -407.83827 -407.83827 -2.506883 1.7852209 -1.2461836 -8.0596864 -407.83827 0 777100 -407.83827 -407.83827 -0.064556367 0.081873953 -0.41671936 0.14117631 -407.83827 0 777200 -407.83827 -407.83827 0.01455213 0.023268888 0.014213283 0.0061742182 -407.83827 0 777300 -407.83827 -407.83827 -0.0018654354 -0.0014970267 -0.00013595707 -0.0039633224 -407.83827 0 777391 -407.83827 -407.83827 1.8245022e-06 -0.0001261174 0.00015857411 -2.698321e-05 -407.83827 0 Loop time of 0.473655 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.838271545 -407.838271813 -407.838271813 Force two-norm initial, final = 0.00741222 1.92798e-07 Force max component initial, final = 0.00691577 1.36067e-07 Final line search alpha, max atom move = 1 1.36067e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41815 | 0.41815 | 0.41815 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012724 | 0.012724 | 0.012724 | 0.0 | 2.69 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.04227 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777391 -407.85136 -407.85136 -57.235035 24.617985 -13.328624 -182.99447 -407.85136 0 777400 -407.85146 -407.85146 -14.902539 2.453361 -0.90867764 -46.252299 -407.85146 0 777500 -407.8515 -407.8515 2.1059151 0.51797001 0.657011 5.1427642 -407.8515 0 777600 -407.8515 -407.8515 -0.089419029 -0.42970295 0.59719648 -0.43575061 -407.8515 0 777639 -407.8515 -407.8515 -0.0059803763 -0.011835103 -0.043803168 0.037697142 -407.8515 0 Loop time of 0.346876 on 1 procs for 248 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 = -407.851358927 -407.851499175 -407.851499175 Force two-norm initial, final = 0.164687 5.29691e-05 Force max component initial, final = 0.157021 3.7584e-05 Final line search alpha, max atom move = 1 3.7584e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28873 | 0.28873 | 0.28873 | 0.0 | 83.24 Neigh | 0.017833 | 0.017833 | 0.017833 | 0.0 | 5.14 Comm | 0.010137 | 0.010137 | 0.010137 | 0.0 | 2.92 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.09 Other | | 0.02981 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 777639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777639 -407.87746 -407.87746 -114.34333 45.753407 -24.753664 -364.02974 -407.87746 0 777700 -407.87798 -407.87798 2.2076367 -19.53891 -0.27217549 26.433995 -407.87798 0 777800 -407.878 -407.878 -1.1673375 -2.2875058 -1.5158146 0.30130785 -407.878 0 777900 -407.878 -407.878 -0.039150917 0.28815856 0.45458287 -0.86019418 -407.878 0 778000 -407.878 -407.878 -0.18336606 -0.010018761 0.048824976 -0.58890439 -407.878 0 778100 -407.878 -407.878 -0.0012769892 0.051169366 -0.073068681 0.018068347 -407.878 0 778193 -407.878 -407.878 -0.00044886745 -0.0039465804 0.00075620098 0.0018437771 -407.878 0 Loop time of 0.720843 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.877458715 -407.878001468 -407.878001468 Force two-norm initial, final = 0.32663 1.01843e-05 Force max component initial, final = 0.312342 3.38563e-06 Final line search alpha, max atom move = 1 3.38563e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60212 | 0.60212 | 0.60212 | 0.0 | 83.53 Neigh | 0.037007 | 0.037007 | 0.037007 | 0.0 | 5.13 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 2.93 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.05991 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778193 -407.91591 -407.91591 -165.21039 61.811102 -35.026823 -522.41544 -407.91591 0 778200 -407.91671 -407.91671 -28.178325 -44.608141 -38.722061 -1.204773 -407.91671 0 778300 -407.91707 -407.91707 -1.205388 0.36297721 1.1502021 -5.1293433 -407.91707 0 778400 -407.91707 -407.91707 0.018329362 -0.88029447 0.14447055 0.79081201 -407.91707 0 778500 -407.91708 -407.91708 0.050730506 -0.16374958 -0.16694204 0.48288314 -407.91708 0 778600 -407.91708 -407.91708 0.1640031 0.056665906 0.48189321 -0.046549805 -407.91708 0 778696 -407.91708 -407.91708 0.012402306 0.015873726 0.008551487 0.012781706 -407.91708 0 Loop time of 0.708999 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.915908475 -407.917075222 -407.917075222 Force two-norm initial, final = 0.469039 1.90954e-05 Force max component initial, final = 0.448181 1.36147e-05 Final line search alpha, max atom move = 1 1.36147e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58993 | 0.58993 | 0.58993 | 0.0 | 83.21 Neigh | 0.037249 | 0.037249 | 0.037249 | 0.0 | 5.25 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.08 Other | | 0.06028 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 778696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778696 -407.96692 -407.96692 -215.23909 77.955186 -43.365793 -680.30667 -407.96692 0 778700 -407.96767 -407.96767 -811.06611 -1227.8165 -642.54071 -562.84116 -407.96767 0 778800 -407.96891 -407.96891 11.322235 36.645257 13.816893 -16.495444 -407.96891 0 778900 -407.96893 -407.96893 -3.8051997 -3.1243432 -4.9577459 -3.3335098 -407.96893 0 779000 -407.96893 -407.96893 -0.051609986 -0.01450671 -0.029521751 -0.1108015 -407.96893 0 779100 -407.96893 -407.96893 -0.019915011 -0.29294271 0.09425166 0.13894601 -407.96893 0 779200 -407.96893 -407.96893 0.0015768896 0.0016151047 0.0015473597 0.0015682044 -407.96893 0 779300 -407.96893 -407.96893 1.0742575e-05 -0.00039301837 0.00033854263 8.6703464e-05 -407.96893 0 779400 -407.96893 -407.96893 4.0478194e-07 -1.0805897e-05 2.037673e-06 9.9825694e-06 -407.96893 0 779500 -407.96893 -407.96893 2.738416e-07 2.2558824e-07 1.4532002e-07 4.5061655e-07 -407.96893 0 779592 -407.96893 -407.96893 -4.0918102e-09 -1.7171146e-08 5.1596451e-10 4.3797507e-09 -407.96893 0 Loop time of 1.19164 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 = -407.966922638 -407.968933265 -407.968933265 Force two-norm initial, final = 0.610599 1.54851e-11 Force max component initial, final = 0.583529 1.47236e-11 Final line search alpha, max atom move = 1 1.47236e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 84.30 Neigh | 0.050313 | 0.050313 | 0.050313 | 0.0 | 4.22 Comm | 0.034297 | 0.034297 | 0.034297 | 0.0 | 2.88 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.09 Other | | 0.1012 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779592 -408.03017 -408.03017 -260.97786 90.299831 -48.494142 -824.73927 -408.03017 0 779600 -408.03226 -408.03226 26.803205 64.355869 -32.609134 48.662881 -408.03226 0 779700 -408.03318 -408.03318 -0.85587018 -4.6445092 -11.642934 13.719832 -408.03318 0 779800 -408.03319 -408.03319 -0.066129648 -0.43197956 -3.0604253 3.2940159 -408.03319 0 779900 -408.03319 -408.03319 -0.10903875 -0.087696271 -0.11943434 -0.11998564 -408.03319 0 780000 -408.03319 -408.03319 -0.0017193516 -0.0017420584 -0.0018164169 -0.0015995793 -408.03319 0 780100 -408.03319 -408.03319 -5.5001947e-07 -1.3170293e-06 1.7636671e-08 -3.5066582e-07 -408.03319 0 780200 -408.03319 -408.03319 -2.1237193e-08 -3.1891498e-08 -2.4321424e-08 -7.4986587e-09 -408.03319 0 780215 -408.03319 -408.03319 4.2715172e-09 5.2648934e-09 3.8978399e-08 -3.1428741e-08 -408.03319 0 Loop time of 0.828016 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.030172974 -408.033187913 -408.033187913 Force two-norm initial, final = 0.740035 4.337e-11 Force max component initial, final = 0.707247 3.34174e-11 Final line search alpha, max atom move = 1 3.34174e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69601 | 0.69601 | 0.69601 | 0.0 | 84.06 Neigh | 0.037349 | 0.037349 | 0.037349 | 0.0 | 4.51 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 2.88 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06997 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 780215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780215 -408.10557 -408.10557 -304.58355 94.92786 -51.984045 -956.69447 -408.10557 0 780300 -408.10964 -408.10964 4.5074805 -4.5629145 4.0243039 14.061052 -408.10964 0 780400 -408.1097 -408.1097 0.40031905 0.74520786 -0.12618498 0.58193428 -408.1097 0 780500 -408.1097 -408.1097 1.3722429 0.57567542 2.362246 1.1788073 -408.1097 0 780600 -408.1097 -408.1097 -0.01085667 0.11649278 -0.25222627 0.10316348 -408.1097 0 780700 -408.1097 -408.1097 0.0074008423 0.0064394242 0.0078381219 0.0079249808 -408.1097 0 780800 -408.1097 -408.1097 0.00028015815 0.00027551281 0.00027040853 0.00029455312 -408.1097 0 780900 -408.1097 -408.1097 3.7636174e-06 2.8761224e-06 2.5660308e-06 5.8486989e-06 -408.1097 0 781000 -408.1097 -408.1097 -3.897877e-07 -3.544803e-07 -3.9982361e-07 -4.1505918e-07 -408.1097 0 781100 -408.1097 -408.1097 3.82344e-09 1.0534219e-08 7.6591582e-09 -6.7230571e-09 -408.1097 0 781145 -408.1097 -408.1097 3.4022031e-09 8.2554177e-09 7.0688916e-09 -5.1176999e-09 -408.1097 0 Loop time of 1.2657 on 1 procs for 930 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 = -408.105569194 -408.109697228 -408.109697228 Force two-norm initial, final = 0.857755 1.0719e-11 Force max component initial, final = 0.820169 7.07397e-12 Final line search alpha, max atom move = 1 7.07397e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 83.96 Neigh | 0.06082 | 0.06082 | 0.06082 | 0.0 | 4.81 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 2.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.08 Other | | 0.1051 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 781145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781145 -408.19154 -408.19154 -338.00989 97.551282 -45.879193 -1065.7018 -408.19154 0 781200 -408.19656 -408.19656 -25.710875 -35.739488 -28.634762 -12.758375 -408.19656 0 781300 -408.19675 -408.19675 -0.46574328 -2.9584702 0.051096577 1.5101438 -408.19675 0 781400 -408.19675 -408.19675 0.002686497 -0.58186282 -0.42449826 1.0144206 -408.19675 0 781500 -408.19675 -408.19675 -0.38811827 -0.33736889 -0.35370822 -0.4732777 -408.19675 0 781600 -408.19675 -408.19675 0.030838596 0.032599448 0.021854707 0.038061632 -408.19675 0 781616 -408.19675 -408.19675 -0.00053949713 8.3137249e-06 -0.0010083714 -0.00061843367 -408.19675 0 Loop time of 0.6359 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.191537068 -408.196753771 -408.196753771 Force two-norm initial, final = 0.954849 1.40177e-06 Force max component initial, final = 0.913323 8.63925e-07 Final line search alpha, max atom move = 1 8.63925e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 81.52 Neigh | 0.047749 | 0.047749 | 0.047749 | 0.0 | 7.51 Comm | 0.018818 | 0.018818 | 0.018818 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.05033 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 781616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781616 -408.2866 -408.2866 -364.46906 86.285334 -34.460738 -1145.2318 -408.2866 0 781700 -408.29267 -408.29267 -29.34207 -31.322198 -36.093914 -20.610097 -408.29267 0 781800 -408.29274 -408.29274 -1.0700642 -1.3395934 2.4076713 -4.2782706 -408.29274 0 781900 -408.29274 -408.29274 -0.46916227 1.5854089 -1.846346 -1.1465497 -408.29274 0 782000 -408.29274 -408.29274 -1.0904582 -1.6033995 -0.089101184 -1.578874 -408.29274 0 782100 -408.29274 -408.29274 -0.16136489 -0.39210748 0.067398242 -0.15938542 -408.29274 0 782200 -408.29274 -408.29274 -0.084786616 0.016231167 -0.13302388 -0.13756714 -408.29274 0 782300 -408.29274 -408.29274 -0.10466406 -0.040187011 -0.26473374 -0.0090714457 -408.29274 0 782400 -408.29274 -408.29274 0.00078712162 -7.2362477e-05 0.004155975 -0.0017222477 -408.29274 0 782500 -408.29274 -408.29274 1.0986119e-05 -3.6452867e-05 -7.4523238e-05 0.00014393446 -408.29274 0 782600 -408.29274 -408.29274 7.0315557e-06 1.7770799e-05 9.3386267e-06 -6.0147584e-06 -408.29274 0 782605 -408.29274 -408.29274 -5.8744564e-06 -5.1298823e-06 -7.6736567e-06 -4.81983e-06 -408.29274 0 Loop time of 1.25219 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.286599631 -408.292738943 -408.292738943 Force two-norm initial, final = 1.02502 1.71289e-08 Force max component initial, final = 0.981134 6.57195e-09 Final line search alpha, max atom move = 1 6.57195e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 85.04 Neigh | 0.047587 | 0.047587 | 0.047587 | 0.0 | 3.80 Comm | 0.035047 | 0.035047 | 0.035047 | 0.0 | 2.80 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.08 Other | | 0.1035 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 782605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782605 -408.38781 -408.38781 -378.36675 62.624514 -13.737373 -1183.9874 -408.38781 0 782660 -408.39465 -408.39465 102.64121 0.92504808 141.25258 165.74599 -408.39465 0 Loop time of 0.115821 on 1 procs for 55 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.387808986 -408.394646117 -408.394646117 Force two-norm initial, final = 1.05869 0.187356 Force max component initial, final = 1.01396 0.141972 Final line search alpha, max atom move = 2.41656e-07 3.43084e-08 Iterations, force evaluations = 55 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080975 | 0.080975 | 0.080975 | 0.0 | 69.91 Neigh | 0.022321 | 0.022321 | 0.022321 | 0.0 | 19.27 Comm | 0.0041294 | 0.0041294 | 0.0041294 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.07 Other | | 0.008317 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782660 -408.4901 -408.4901 -269.50121 25.548665 159.30097 -993.35326 -408.4901 0 782687 -408.49676 -408.49676 39.06334 -39.351543 71.85066 84.690904 -408.49676 0 Loop time of 0.0716891 on 1 procs for 27 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.490098232 -408.496756868 -408.496756868 Force two-norm initial, final = 0.911311 0.110877 Force max component initial, final = 0.850328 0.0725144 Final line search alpha, max atom move = 6.60493e-07 4.78952e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051798 | 0.051798 | 0.051798 | 0.0 | 72.25 Neigh | 0.012227 | 0.012227 | 0.012227 | 0.0 | 17.06 Comm | 0.0024035 | 0.0024035 | 0.0024035 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.08 Other | | 0.005206 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 782687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782687 -408.58807 -408.58807 -311.10862 -68.697432 128.00994 -992.63836 -408.58807 0 782700 -408.59247 -408.59247 -10.837231 51.748076 45.784039 -130.04381 -408.59247 0 782715 -408.59397 -408.59397 80.392887 -80.131637 12.765804 308.54449 -408.59397 0 Loop time of 0.0734971 on 1 procs for 28 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.588074098 -408.593970799 -408.593970799 Force two-norm initial, final = 0.896524 0.277341 Force max component initial, final = 0.849459 0.264128 Final line search alpha, max atom move = 1.34186e-07 3.54424e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053631 | 0.053631 | 0.053631 | 0.0 | 72.97 Neigh | 0.011912 | 0.011912 | 0.011912 | 0.0 | 16.21 Comm | 0.0025506 | 0.0025506 | 0.0025506 | 0.0 | 3.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.005325 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782715 -408.67426 -408.67426 -222.29644 -174.16581 128.6564 -621.37992 -408.67426 0 782733 -408.67887 -408.67887 155.69898 -5.6988182 76.135415 396.66036 -408.67887 0 Loop time of 0.0546589 on 1 procs for 18 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.674256474 -408.678867514 -408.678867514 Force two-norm initial, final = 0.606338 0.353926 Force max component initial, final = 0.531572 0.339396 Final line search alpha, max atom move = 5.39282e-08 1.8303e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040951 | 0.040951 | 0.040951 | 0.0 | 74.92 Neigh | 0.0079045 | 0.0079045 | 0.0079045 | 0.0 | 14.46 Comm | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.003964 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782733 -408.74276 -408.74276 -82.097214 -173.36955 255.57012 -328.49221 -408.74276 0 782800 -408.75005 -408.75005 -9.0535764 -12.105841 11.089664 -26.144551 -408.75005 0 782900 -408.75045 -408.75045 -6.8551342 -15.829634 -7.9822401 3.2464712 -408.75045 0 783000 -408.75048 -408.75048 0.0035734198 2.6476357 2.2742564 -4.9111719 -408.75048 0 783100 -408.75048 -408.75048 -0.13123953 -0.036175936 -0.058956821 -0.29858584 -408.75048 0 783200 -408.75048 -408.75048 -0.038533545 -0.13895982 0.0065301428 0.016829046 -408.75048 0 783300 -408.75048 -408.75048 -2.5943703e-05 -0.011011864 -0.011608901 0.022542934 -408.75048 0 783346 -408.75048 -408.75048 -0.0042358427 -0.0084363534 -0.0028432457 -0.001427929 -408.75048 0 Loop time of 0.872757 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.742758837 -408.750478992 -408.750478992 Force two-norm initial, final = 0.430173 1.00852e-05 Force max component initial, final = 0.280929 7.21466e-06 Final line search alpha, max atom move = 1 7.21466e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71623 | 0.71623 | 0.71623 | 0.0 | 82.07 Neigh | 0.059464 | 0.059464 | 0.059464 | 0.0 | 6.81 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.08 Other | | 0.07084 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783346 -408.79271 -408.79271 -153.59855 -236.76636 244.95839 -468.98767 -408.79271 0 783400 -408.79384 -408.79384 33.81872 6.7915708 29.221202 65.443387 -408.79384 0 783500 -408.79388 -408.79388 -0.56343445 -1.0245853 -0.45147772 -0.21424032 -408.79388 0 783600 -408.79388 -408.79388 -0.40718059 -0.35277643 -0.43206115 -0.43670419 -408.79388 0 783700 -408.79388 -408.79388 2.8357441e-05 0.0013770004 -0.0011670285 -0.00012489957 -408.79388 0 783800 -408.79388 -408.79388 -4.530465e-08 -9.0884487e-06 1.1704872e-05 -2.7523375e-06 -408.79388 0 783822 -408.79388 -408.79388 2.2427697e-06 3.3003434e-06 2.8463713e-06 5.815944e-07 -408.79388 0 Loop time of 0.657706 on 1 procs for 476 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 = -408.792709363 -408.793878905 -408.793878905 Force two-norm initial, final = 0.512119 3.76512e-09 Force max component initial, final = 0.401042 2.82221e-09 Final line search alpha, max atom move = 1 2.82221e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5464 | 0.5464 | 0.5464 | 0.0 | 83.08 Neigh | 0.037535 | 0.037535 | 0.037535 | 0.0 | 5.71 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.05406 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 783822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783822 -408.81225 -408.81225 -66.963831 -302.66292 304.62735 -202.85592 -408.81225 0 783900 -408.81253 -408.81253 -1.0706463 -2.120811 -1.6459948 0.554867 -408.81253 0 784000 -408.81253 -408.81253 -0.10865173 -0.099150218 -0.088223372 -0.13858159 -408.81253 0 784100 -408.81253 -408.81253 -0.0016116205 -0.00040715076 -0.0051228444 0.00069513366 -408.81253 0 784194 -408.81253 -408.81253 0.00082945345 0.00087027577 0.00080006846 0.00081801611 -408.81253 0 Loop time of 0.495885 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.812254702 -408.812528743 -408.812528743 Force two-norm initial, final = 0.409849 1.23137e-06 Force max component initial, final = 0.260463 7.44242e-07 Final line search alpha, max atom move = 1 7.44242e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41793 | 0.41793 | 0.41793 | 0.0 | 84.28 Neigh | 0.022168 | 0.022168 | 0.022168 | 0.0 | 4.47 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 2.86 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.08 Other | | 0.04116 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784194 -408.80879 -408.80879 11.482025 -350.96271 341.25738 44.151404 -408.80879 0 784200 -408.80888 -408.80888 -11.465127 -12.458888 -16.044794 -5.8916998 -408.80888 0 784300 -408.80889 -408.80889 0.21327718 0.76432311 -0.22110236 0.096610783 -408.80889 0 784400 -408.80889 -408.80889 0.083321988 -0.087718785 0.39624494 -0.058560189 -408.80889 0 784500 -408.80889 -408.80889 0.028645724 -0.027480688 -0.0037031656 0.11712103 -408.80889 0 784573 -408.80889 -408.80889 -4.9451737e-05 -0.0020900179 0.0018172536 0.00012440909 -408.80889 0 Loop time of 0.502723 on 1 procs for 379 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 = -408.808785997 -408.808886019 -408.808886019 Force two-norm initial, final = 0.420421 3.03228e-06 Force max component initial, final = 0.300066 1.7875e-06 Final line search alpha, max atom move = 1 1.7875e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 87.22 Neigh | 0.0061681 | 0.0061681 | 0.0061681 | 0.0 | 1.23 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 2.70 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.08 Other | | 0.04405 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 784573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784573 -408.78636 -408.78636 81.223434 -365.90334 360.755 248.81863 -408.78636 0 784600 -408.78674 -408.78674 -40.280069 -17.048052 -61.603586 -42.18857 -408.78674 0 784700 -408.78676 -408.78676 1.3675794 1.8318199 0.76750364 1.5034145 -408.78676 0 784800 -408.78676 -408.78676 -0.0031910408 -0.24082262 -0.055063384 0.28631288 -408.78676 0 784900 -408.78676 -408.78676 0.00099975106 -0.0031796661 0.00030263903 0.0058762802 -408.78676 0 785000 -408.78676 -408.78676 0.00018475567 0.00023572871 0.0002763966 4.21417e-05 -408.78676 0 785100 -408.78676 -408.78676 5.2880164e-07 6.8361395e-07 7.0979085e-07 1.9300013e-07 -408.78676 0 785125 -408.78676 -408.78676 -3.4187188e-09 -3.8583686e-08 2.0588541e-08 7.7389884e-09 -408.78676 0 Loop time of 0.700642 on 1 procs for 552 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 = -408.786364215 -408.786759217 -408.786759217 Force two-norm initial, final = 0.492791 3.879e-11 Force max component initial, final = 0.312843 3.30018e-11 Final line search alpha, max atom move = 1 3.30018e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61048 | 0.61048 | 0.61048 | 0.0 | 87.13 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 1.56 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 2.72 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.08 Other | | 0.05947 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785125 -408.75218 -408.75218 126.44425 -356.50609 353.72839 382.11043 -408.75218 0 785200 -408.75295 -408.75295 1.7988938 1.1935486 0.69935252 3.5037803 -408.75295 0 785300 -408.75296 -408.75296 1.6383831 1.3763153 1.794061 1.7447731 -408.75296 0 785400 -408.75296 -408.75296 0.0076813878 0.0011624425 0.010498121 0.0113836 -408.75296 0 785500 -408.75296 -408.75296 -0.00011025782 -6.3920308e-05 -0.00015927385 -0.0001075793 -408.75296 0 785544 -408.75296 -408.75296 -4.3228971e-06 -4.544066e-06 -4.6775626e-06 -3.7470626e-06 -408.75296 0 Loop time of 0.588051 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.75217659 -408.75295554 -408.75295554 Force two-norm initial, final = 0.549412 9.09134e-09 Force max component initial, final = 0.326719 3.99891e-09 Final line search alpha, max atom move = 1 3.99891e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49377 | 0.49377 | 0.49377 | 0.0 | 83.97 Neigh | 0.026828 | 0.026828 | 0.026828 | 0.0 | 4.56 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 2.84 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.08 Other | | 0.05021 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785544 -408.71379 -408.71379 142.88824 -328.67503 323.97068 433.36907 -408.71379 0 785600 -408.71474 -408.71474 0.88352411 -3.926366 1.6241622 4.9527761 -408.71474 0 785700 -408.71476 -408.71476 -0.91015037 -1.6192879 0.96927216 -2.0804354 -408.71476 0 785800 -408.71477 -408.71477 0.42019106 0.18741865 0.56425221 0.50890234 -408.71477 0 785900 -408.71477 -408.71477 -0.026366155 0.22437599 -0.3516217 0.048147238 -408.71477 0 786000 -408.71477 -408.71477 -0.00044816967 0.00039698549 0.00021663948 -0.001958134 -408.71477 0 786100 -408.71477 -408.71477 -0.00020786907 -0.00041246424 -0.00077903738 0.00056789441 -408.71477 0 786139 -408.71477 -408.71477 0.00039765571 0.00054466768 0.00018759274 0.00046070671 -408.71477 0 Loop time of 0.805827 on 1 procs for 595 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 = -408.713792917 -408.714765349 -408.714765349 Force two-norm initial, final = 0.554318 6.34341e-07 Force max component initial, final = 0.370581 4.65943e-07 Final line search alpha, max atom move = 1 4.65943e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67847 | 0.67847 | 0.67847 | 0.0 | 84.20 Neigh | 0.036589 | 0.036589 | 0.036589 | 0.0 | 4.54 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.83 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.08 Other | | 0.06714 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 786139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786139 -408.67533 -408.67533 147.5294 -279.50728 281.22111 440.87436 -408.67533 0 786200 -408.67624 -408.67624 -14.411894 -16.199671 -5.4570657 -21.578946 -408.67624 0 786300 -408.67628 -408.67628 -0.68172274 -1.3135333 -0.74229191 0.010657034 -408.67628 0 786400 -408.67628 -408.67628 -0.25817438 0.36100794 -0.48089508 -0.65463601 -408.67628 0 786500 -408.67628 -408.67628 -0.023434764 0.019966531 -0.20786641 0.11759558 -408.67628 0 786600 -408.67628 -408.67628 0.003690854 0.0034363671 0.0038455545 0.0037906404 -408.67628 0 786700 -408.67628 -408.67628 -0.00024388975 0.00063688237 -0.00048557113 -0.00088298051 -408.67628 0 786778 -408.67628 -408.67628 -7.4689333e-07 -3.476473e-07 -1.6481032e-07 -1.7282224e-06 -408.67628 0 Loop time of 0.896345 on 1 procs for 639 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 = -408.675330671 -408.676277938 -408.676277938 Force two-norm initial, final = 0.520708 2.50919e-09 Force max component initial, final = 0.377039 1.47785e-09 Final line search alpha, max atom move = 1 1.47785e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76406 | 0.76406 | 0.76406 | 0.0 | 85.24 Neigh | 0.028909 | 0.028909 | 0.028909 | 0.0 | 3.23 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 2.82 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.07718 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 786778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786778 -408.64208 -408.64208 128.84981 -221.3297 223.03201 384.84713 -408.64208 0 786800 -408.64272 -408.64272 -60.411583 5.0745936 -97.74705 -88.562292 -408.64272 0 786900 -408.6428 -408.6428 -1.1709513 -3.0644191 0.36128008 -0.80971477 -408.6428 0 787000 -408.6428 -408.6428 -0.018751671 0.06500559 0.040536711 -0.16179731 -408.6428 0 787100 -408.6428 -408.6428 0.16809008 0.16447101 0.072918289 0.26688092 -408.6428 0 787200 -408.6428 -408.6428 9.7973384e-05 0.0019937724 -0.00044075497 -0.0012590973 -408.6428 0 787300 -408.6428 -408.6428 5.8829027e-06 0.00026360328 -3.8065432e-06 -0.00024214803 -408.6428 0 787400 -408.6428 -408.6428 5.2052284e-07 3.5849448e-06 6.2675807e-06 -8.290957e-06 -408.6428 0 787423 -408.6428 -408.6428 1.5049443e-07 8.978845e-09 9.2094103e-08 3.5041034e-07 -408.6428 0 Loop time of 0.751379 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.642084407 -408.642799192 -408.642799192 Force two-norm initial, final = 0.437322 8.65096e-10 Force max component initial, final = 0.329161 2.99683e-10 Final line search alpha, max atom move = 1 2.99683e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64696 | 0.64696 | 0.64696 | 0.0 | 86.10 Neigh | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.99 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 2.76 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.08 Other | | 0.06052 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787423 -408.61662 -408.61662 100.02087 -160.25095 163.31205 297.00152 -408.61662 0 787500 -408.61703 -408.61703 2.0096242 1.298233 1.576997 3.1536427 -408.61703 0 787600 -408.61704 -408.61704 0.9994216 1.2076416 1.8285984 -0.037975231 -408.61704 0 787700 -408.61704 -408.61704 0.21682475 0.4935997 -0.1847678 0.34164235 -408.61704 0 787800 -408.61704 -408.61704 -0.10231662 -0.20838142 -0.15681836 0.058249925 -408.61704 0 787900 -408.61704 -408.61704 2.2902623e-05 -0.0004126222 0.00031574283 0.00016558723 -408.61704 0 788000 -408.61704 -408.61704 1.6058602e-06 9.5471401e-07 1.4513716e-06 2.4114951e-06 -408.61704 0 788100 -408.61704 -408.61704 -1.4690035e-09 2.3488939e-08 -3.1071384e-08 3.1754351e-09 -408.61704 0 788103 -408.61704 -408.61704 -2.4513715e-10 4.9281615e-09 1.3814444e-09 -7.0450174e-09 -408.61704 0 Loop time of 0.821788 on 1 procs for 680 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.616617938 -408.617037745 -408.617037745 Force two-norm initial, final = 0.330287 8.68537e-12 Force max component initial, final = 0.254052 6.02587e-12 Final line search alpha, max atom move = 1 6.02587e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70355 | 0.70355 | 0.70355 | 0.0 | 85.61 Neigh | 0.028031 | 0.028031 | 0.028031 | 0.0 | 3.41 Comm | 0.022717 | 0.022717 | 0.022717 | 0.0 | 2.76 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.08 Other | | 0.06666 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 788103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788103 -408.60156 -408.60156 58.395289 -94.920266 96.991501 173.11463 -408.60156 0 788145 -408.60171 -408.60171 -2.8144346 1.7170767 -16.826034 6.6656538 -408.60171 0 Loop time of 0.072772 on 1 procs for 42 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.601564177 -408.601707659 -408.601707659 Force two-norm initial, final = 0.19426 0.0169982 Force max component initial, final = 0.148092 0.0143939 Final line search alpha, max atom move = 3.05176e-05 4.39267e-07 Iterations, force evaluations = 42 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055558 | 0.055558 | 0.055558 | 0.0 | 76.34 Neigh | 0.0097444 | 0.0097444 | 0.0097444 | 0.0 | 13.39 Comm | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.06 Other | | 0.005115 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 788145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788145 -408.59717 -408.59717 14.307798 -30.230723 13.548488 59.60563 -408.59717 0 788200 -408.5972 -408.5972 4.104202 4.7162529 -3.884995 11.481348 -408.5972 0 788300 -408.5972 -408.5972 0.58542285 1.3432139 -0.10366008 0.51671469 -408.5972 0 788400 -408.5972 -408.5972 0.36225435 0.14035499 0.49185728 0.45455077 -408.5972 0 788500 -408.5972 -408.5972 0.06278131 -0.065503122 0.011060428 0.24278663 -408.5972 0 788559 -408.5972 -408.5972 -0.014785173 0.0023410695 -0.030764122 -0.015932465 -408.5972 0 Loop time of 0.452781 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.597171529 -408.59719708 -408.59719708 Force two-norm initial, final = 0.0610379 3.30872e-05 Force max component initial, final = 0.0509926 2.6319e-05 Final line search alpha, max atom move = 1 2.6319e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39938 | 0.39938 | 0.39938 | 0.0 | 88.21 Neigh | 0.0044098 | 0.0044098 | 0.0044098 | 0.0 | 0.97 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 2.67 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.08 Other | | 0.03647 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 788559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788559 -408.60362 -408.60362 -24.138125 37.999109 -36.531166 -73.88232 -408.60362 0 788600 -408.60364 -408.60364 1.0126106 9.1072064 -0.826322 -5.2430527 -408.60364 0 788700 -408.60364 -408.60364 -0.01236773 -0.039916025 -0.0044719232 0.0072847569 -408.60364 0 788800 -408.60364 -408.60364 0.0070188342 0.0081678449 0.0071750767 0.005713581 -408.60364 0 788900 -408.60364 -408.60364 -0.001585634 -0.0022948912 -0.0020074467 -0.00045456414 -408.60364 0 789000 -408.60364 -408.60364 -4.0973325e-07 -2.4041219e-07 -5.1861915e-07 -4.7016841e-07 -408.60364 0 789029 -408.60364 -408.60364 7.7187156e-08 3.4980407e-08 -2.7203364e-08 2.2378442e-07 -408.60364 0 Loop time of 0.547574 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.603617393 -408.603642798 -408.603642798 Force two-norm initial, final = 0.0799517 1.95801e-10 Force max component initial, final = 0.063207 1.91453e-10 Final line search alpha, max atom move = 1 1.91453e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47575 | 0.47575 | 0.47575 | 0.0 | 86.88 Neigh | 0.011248 | 0.011248 | 0.011248 | 0.0 | 2.05 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 2.74 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.04504 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 789029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789029 -408.62079 -408.62079 -65.223218 102.654 -101.7887 -196.53495 -408.62079 0 789100 -408.62097 -408.62097 2.5308705 14.023634 -4.6505276 -1.7804946 -408.62097 0 789200 -408.62097 -408.62097 -0.45963268 -0.34806182 -0.48764455 -0.54319167 -408.62097 0 789300 -408.62097 -408.62097 -0.0065615763 -0.038555799 0.0023331584 0.016537912 -408.62097 0 789400 -408.62097 -408.62097 -0.00061996919 0.0019218956 -0.0037767801 -5.0230523e-06 -408.62097 0 789500 -408.62097 -408.62097 5.2382779e-06 5.2659692e-05 3.7655254e-05 -7.4600112e-05 -408.62097 0 789600 -408.62097 -408.62097 -3.4834628e-08 -6.3658275e-08 3.5328145e-08 -7.6173755e-08 -408.62097 0 789700 -408.62097 -408.62097 6.0277652e-10 -1.1106284e-09 4.7289763e-09 -1.8100183e-09 -408.62097 0 789717 -408.62097 -408.62097 -1.0726246e-10 2.1948285e-09 -8.370538e-10 -1.6795621e-09 -408.62097 0 Loop time of 0.82237 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.620788982 -408.620974063 -408.620974063 Force two-norm initial, final = 0.214971 5.26464e-12 Force max component initial, final = 0.168134 1.8774e-12 Final line search alpha, max atom move = 1 1.8774e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71245 | 0.71245 | 0.71245 | 0.0 | 86.63 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 2.28 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.73 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.0679 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 35 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 : 789717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789717 -408.64755 -408.64755 -100.93048 164.77942 -164.17666 -303.39421 -408.64755 0 789800 -408.64798 -408.64798 5.4620536 -0.88749476 11.376621 5.8970344 -408.64798 0 789900 -408.64799 -408.64799 0.9211187 -1.4373144 2.9355023 1.2651682 -408.64799 0 790000 -408.64799 -408.64799 0.029991808 0.026135844 -0.77727107 0.84111065 -408.64799 0 790100 -408.64799 -408.64799 -0.0014758011 -0.0027022156 -0.0006821052 -0.0010430824 -408.64799 0 790200 -408.64799 -408.64799 -1.9645676e-05 -1.2828564e-05 -2.7977028e-05 -1.8131436e-05 -408.64799 0 790240 -408.64799 -408.64799 1.081189e-06 4.0282491e-07 2.0080936e-06 8.3264844e-07 -408.64799 0 Loop time of 0.638477 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.647545254 -408.647994771 -408.647994771 Force two-norm initial, final = 0.336652 3.25947e-09 Force max component initial, final = 0.259538 1.7178e-09 Final line search alpha, max atom move = 1 1.7178e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52793 | 0.52793 | 0.52793 | 0.0 | 82.69 Neigh | 0.041899 | 0.041899 | 0.041899 | 0.0 | 6.56 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.89 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.04965 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 790240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790240 -408.68207 -408.68207 -129.20132 219.27184 -221.99292 -384.88289 -408.68207 0 790300 -408.68277 -408.68277 -0.831572 -9.0387983 -3.6878028 10.231885 -408.68277 0 790400 -408.6828 -408.6828 -6.3914118 -9.0555701 -5.9624342 -4.1562311 -408.6828 0 790500 -408.6828 -408.6828 -0.12077076 -0.04950257 -0.074760327 -0.23804938 -408.6828 0 790600 -408.6828 -408.6828 -0.00039841929 -0.0053578902 -0.0015800227 0.005742655 -408.6828 0 790700 -408.6828 -408.6828 0.0023054661 0.0025908676 0.0023398151 0.0019857154 -408.6828 0 790800 -408.6828 -408.6828 -1.7676624e-08 -1.7979298e-06 -1.0395491e-06 2.784449e-06 -408.6828 0 790900 -408.6828 -408.6828 -1.2437072e-09 1.1649492e-08 -7.6390364e-09 -7.7415773e-09 -408.6828 0 790945 -408.6828 -408.6828 1.5287348e-08 1.9497649e-08 3.754868e-09 2.2609526e-08 -408.6828 0 Loop time of 0.859104 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.682066169 -408.68280412 -408.68280412 Force two-norm initial, final = 0.435888 2.61579e-11 Force max component initial, final = 0.32922 1.93413e-11 Final line search alpha, max atom move = 1 1.93413e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7341 | 0.7341 | 0.7341 | 0.0 | 85.45 Neigh | 0.030082 | 0.030082 | 0.030082 | 0.0 | 3.50 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 2.79 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.08 Other | | 0.07005 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790945 -408.72083 -408.72083 -142.43461 274.30451 -272.96044 -428.64789 -408.72083 0 791000 -408.72173 -408.72173 -49.726378 -69.400178 -22.918256 -56.860699 -408.72173 0 791100 -408.72177 -408.72177 1.143171 1.368216 0.4523194 1.6089777 -408.72177 0 791200 -408.72177 -408.72177 0.32765825 0.20084724 0.49642913 0.28569837 -408.72177 0 791300 -408.72177 -408.72177 0.52468851 0.38471877 0.35854588 0.83080087 -408.72177 0 791400 -408.72177 -408.72177 -2.4422517e-05 -0.00064212648 -0.00035228906 0.00092114798 -408.72177 0 791500 -408.72177 -408.72177 1.5468127e-07 -2.0911511e-05 8.1240952e-06 1.325146e-05 -408.72177 0 791600 -408.72177 -408.72177 2.4736641e-09 3.8899679e-08 -3.8955602e-08 7.4769158e-09 -408.72177 0 791700 -408.72177 -408.72177 -1.928338e-09 -1.6043914e-08 -9.5718444e-10 1.1216085e-08 -408.72177 0 791752 -408.72177 -408.72177 2.4096861e-09 -5.772389e-11 2.5281902e-09 4.7585921e-09 -408.72177 0 Loop time of 0.950443 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.720829292 -408.721768541 -408.721768541 Force two-norm initial, final = 0.506924 5.45535e-12 Force max component initial, final = 0.366618 4.07038e-12 Final line search alpha, max atom move = 1 4.07038e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81379 | 0.81379 | 0.81379 | 0.0 | 85.62 Neigh | 0.031882 | 0.031882 | 0.031882 | 0.0 | 3.35 Comm | 0.02648 | 0.02648 | 0.02648 | 0.0 | 2.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.08 Other | | 0.07736 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 791752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791752 -408.75982 -408.75982 -141.51769 315.32554 -313.7225 -426.15611 -408.75982 0 791800 -408.76073 -408.76073 22.867209 28.456578 13.11839 27.026659 -408.76073 0 791900 -408.76077 -408.76077 0.033711858 0.2136069 -0.36282737 0.25035604 -408.76077 0 792000 -408.76077 -408.76077 0.21503071 -0.12095787 0.331049 0.43500101 -408.76077 0 792100 -408.76077 -408.76077 -0.0064161285 -0.020723078 -0.0070313597 0.0085060517 -408.76077 0 792200 -408.76077 -408.76077 -1.2515497e-05 9.7385106e-05 -3.3153033e-06 -0.00013161629 -408.76077 0 792300 -408.76077 -408.76077 -1.0667739e-10 1.0686855e-08 1.3373587e-08 -2.4380474e-08 -408.76077 0 792368 -408.76077 -408.76077 -9.604324e-09 -7.0591065e-09 -2.6926946e-08 5.1730803e-09 -408.76077 0 Loop time of 0.756532 on 1 procs for 616 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 = -408.759820243 -408.760774241 -408.760774241 Force two-norm initial, final = 0.53891 2.68709e-11 Force max component initial, final = 0.364446 2.30297e-11 Final line search alpha, max atom move = 1 2.30297e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63612 | 0.63612 | 0.63612 | 0.0 | 84.08 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 5.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 2.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.08 Other | | 0.06023 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 792368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792368 -408.79299 -408.79299 -117.98388 345.71806 -341.52271 -358.14698 -408.79299 0 792400 -408.79365 -408.79365 3.7934391 4.0471819 29.922017 -22.588882 -408.79365 0 792500 -408.79371 -408.79371 -5.3598712 -5.5553421 -11.774553 1.2502819 -408.79371 0 792600 -408.79371 -408.79371 -0.97483477 0.5258283 -1.0200247 -2.4303079 -408.79371 0 792700 -408.79371 -408.79371 -0.61768349 -0.20090681 -0.26271314 -1.3894305 -408.79371 0 792800 -408.79371 -408.79371 -0.0036225657 -0.0023380391 -0.0008884008 -0.0076412572 -408.79371 0 792900 -408.79371 -408.79371 0.00018530121 -0.00058293177 -2.0470484e-06 0.0011408825 -408.79371 0 792959 -408.79371 -408.79371 0.00014158477 0.00011243055 0.0001559707 0.00015635306 -408.79371 0 Loop time of 0.706042 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.792987184 -408.793708543 -408.793708543 Force two-norm initial, final = 0.525145 2.12686e-07 Force max component initial, final = 0.306251 1.3371e-07 Final line search alpha, max atom move = 1 1.3371e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5869 | 0.5869 | 0.5869 | 0.0 | 83.12 Neigh | 0.043482 | 0.043482 | 0.043482 | 0.0 | 6.16 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 2.86 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.05474 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792959 -408.81377 -408.81377 -72.265214 356.73305 -350.84128 -222.68741 -408.81377 0 793000 -408.81411 -408.81411 -9.5947361 6.4419582 -10.798757 -24.427409 -408.81411 0 793100 -408.81412 -408.81412 -2.7843996 -1.752281 -2.6798041 -3.9211139 -408.81412 0 793200 -408.81412 -408.81412 -0.050816858 -0.17641713 -0.17843302 0.20239957 -408.81412 0 793300 -408.81412 -408.81412 -0.012963244 -0.044975074 -0.020289761 0.026375103 -408.81412 0 793400 -408.81412 -408.81412 -7.1244709e-06 -7.8869205e-05 0.00019068217 -0.00013318638 -408.81412 0 793485 -408.81412 -408.81412 2.452695e-08 2.09388e-08 3.0863898e-08 2.1778153e-08 -408.81412 0 Loop time of 0.729259 on 1 procs for 526 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 = -408.813774382 -408.814116372 -408.814116372 Force two-norm initial, final = 0.472143 4.49379e-11 Force max component initial, final = 0.305015 2.63953e-11 Final line search alpha, max atom move = 1 2.63953e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63597 | 0.63597 | 0.63597 | 0.0 | 87.21 Neigh | 0.014817 | 0.014817 | 0.014817 | 0.0 | 2.03 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 2.32 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.010439 | 0.010439 | 0.010439 | 0.0 | 1.43 Other | | 0.05099 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 793485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793485 -408.81564 -408.81564 -4.5998776 343.2477 -338.99594 -18.051384 -408.81564 0 793500 -408.81573 -408.81573 -0.44585715 4.9707196 -4.8670533 -1.4412378 -408.81573 0 793600 -408.81573 -408.81573 -0.11112652 -0.10711482 -0.10960405 -0.11666068 -408.81573 0 793700 -408.81573 -408.81573 -0.0001037247 0.00044148481 -0.00055015547 -0.00020250343 -408.81573 0 793800 -408.81573 -408.81573 -1.2560066e-06 1.7382411e-06 5.7107636e-06 -1.1217024e-05 -408.81573 0 793867 -408.81573 -408.81573 -8.8062113e-09 8.8497637e-09 -4.2371081e-08 7.1026835e-09 -408.81573 0 Loop time of 0.429822 on 1 procs for 382 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 = -408.815640642 -408.815729909 -408.815729909 Force two-norm initial, final = 0.412783 4.34484e-10 Force max component initial, final = 0.293469 1.38889e-10 Final line search alpha, max atom move = 1 1.38889e-10 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 2.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.08 Other | | 0.03668 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 793867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793867 -408.79333 -408.79333 81.886124 307.01323 -306.33759 244.98273 -408.79333 0 793900 -408.79366 -408.79366 6.2206831 10.452797 0.67291576 7.5363364 -408.79366 0 794000 -408.79369 -408.79369 -0.32352691 0.033741631 -0.46186399 -0.54245837 -408.79369 0 794100 -408.79369 -408.79369 -0.040646439 -0.23869496 0.034993193 0.081762448 -408.79369 0 794200 -408.79369 -408.79369 -0.053504846 -0.0096991932 -0.13705594 -0.013759401 -408.79369 0 794300 -408.79369 -408.79369 -0.0092437581 -0.0081831965 -0.011101304 -0.0084467735 -408.79369 0 794400 -408.79369 -408.79369 8.6983323e-05 9.5029559e-05 7.2229278e-05 9.3691131e-05 -408.79369 0 794500 -408.79369 -408.79369 1.6670578e-08 -5.4930958e-08 -7.8092243e-08 1.8303493e-07 -408.79369 0 794600 -408.79369 -408.79369 8.4284551e-09 1.0488187e-08 -3.282367e-09 1.8079545e-08 -408.79369 0 794632 -408.79369 -408.79369 3.3527724e-09 2.1514312e-09 3.1200227e-09 4.7868631e-09 -408.79369 0 Loop time of 0.876466 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.793333659 -408.793687834 -408.793687834 Force two-norm initial, final = 0.431028 9.38284e-12 Force max component initial, final = 0.262488 4.09238e-12 Final line search alpha, max atom move = 1 4.09238e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76415 | 0.76415 | 0.76415 | 0.0 | 87.19 Neigh | 0.014975 | 0.014975 | 0.014975 | 0.0 | 1.71 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.73 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.08 Other | | 0.07252 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 794632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794632 -408.7448 -408.7448 178.0514 247.99574 -254.43793 540.59638 -408.7448 0 794700 -408.74618 -408.74618 43.605104 21.76039 66.248764 42.806157 -408.74618 0 794800 -408.74621 -408.74621 2.1796249 5.4976735 -0.58627119 1.6274722 -408.74621 0 794900 -408.74621 -408.74621 1.4530441 -0.31634721 1.9022951 2.7731843 -408.74621 0 795000 -408.74621 -408.74621 0.73253136 1.2188304 0.54128401 0.43747968 -408.74621 0 795100 -408.74621 -408.74621 0.1992752 0.08182541 0.54714225 -0.031142045 -408.74621 0 795200 -408.74621 -408.74621 0.28470582 0.25932 0.32544575 0.2693517 -408.74621 0 795300 -408.74621 -408.74621 0.11666973 0.054208157 0.11739437 0.17840666 -408.74621 0 795400 -408.74621 -408.74621 -0.00079255167 0.0045110798 -0.0033955562 -0.0034931786 -408.74621 0 795500 -408.74621 -408.74621 -0.00012340453 -8.8479619e-05 0.00024063735 -0.00052237132 -408.74621 0 795600 -408.74621 -408.74621 -2.4726076e-07 -1.762819e-07 -2.9022009e-07 -2.7528029e-07 -408.74621 0 795621 -408.74621 -408.74621 7.7224118e-09 3.5066158e-08 4.3961859e-09 -1.6295109e-08 -408.74621 0 Loop time of 1.11943 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.744804005 -408.746212267 -408.746212267 Force two-norm initial, final = 0.572016 1.45305e-10 Force max component initial, final = 0.462223 3.95233e-11 Final line search alpha, max atom move = 1 3.95233e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96614 | 0.96614 | 0.96614 | 0.0 | 86.31 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 2.76 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 2.77 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.08 Other | | 0.09023 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 795621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795621 -408.67265 -408.67265 268.10312 172.33147 -191.82068 823.79859 -408.67265 0 795700 -408.67572 -408.67572 -2.5095185 -1.4730737 -0.26222721 -5.7932547 -408.67572 0 795800 -408.67578 -408.67578 1.9248184 0.99204031 4.9135116 -0.13109662 -408.67578 0 795900 -408.67578 -408.67578 0.11366685 0.055898891 0.10741076 0.17769091 -408.67578 0 796000 -408.67578 -408.67578 -0.025018432 -0.24496207 0.085784468 0.084122311 -408.67578 0 796100 -408.67578 -408.67578 0.10441434 0.067630205 0.022882301 0.22273052 -408.67578 0 796200 -408.67578 -408.67578 0.11414259 0.080853288 0.10843052 0.15314397 -408.67578 0 796300 -408.67578 -408.67578 0.0097677413 0.02785408 -0.0018325496 0.0032816937 -408.67578 0 796400 -408.67578 -408.67578 -6.2445164e-06 -0.00056304611 -0.00068436742 0.00122868 -408.67578 0 796457 -408.67578 -408.67578 2.248115e-07 6.1673806e-06 -3.8044542e-06 -1.6884919e-06 -408.67578 0 Loop time of 0.955058 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672653328 -408.675777652 -408.675777652 Force two-norm initial, final = 0.770744 6.92456e-09 Force max component initial, final = 0.704459 5.27507e-09 Final line search alpha, max atom move = 1 5.27507e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82156 | 0.82156 | 0.82156 | 0.0 | 86.02 Neigh | 0.028572 | 0.028572 | 0.028572 | 0.0 | 2.99 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 2.78 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.08 Other | | 0.07738 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796457 -408.58242 -408.58242 343.5253 93.042937 -126.84289 1064.3758 -408.58242 0 796500 -408.58725 -408.58725 -13.346416 2.4342302 -20.765558 -21.707921 -408.58725 0 796600 -408.58745 -408.58745 6.3371448 4.6911771 9.2341893 5.0860679 -408.58745 0 796700 -408.58745 -408.58745 1.4459018 1.5906309 1.8123659 0.93470846 -408.58745 0 796800 -408.58745 -408.58745 0.037830917 0.49489114 -0.064532585 -0.3168658 -408.58745 0 796900 -408.58745 -408.58745 0.027866629 -0.14208539 -0.011333242 0.23701852 -408.58745 0 797000 -408.58745 -408.58745 0.013796304 -0.024363677 -0.024310542 0.09006313 -408.58745 0 797100 -408.58745 -408.58745 0.015034229 0.061589546 -0.018119979 0.001633121 -408.58745 0 797200 -408.58745 -408.58745 3.3386607e-05 -8.6530281e-05 0.00019555613 -8.8660252e-06 -408.58745 0 797300 -408.58745 -408.58745 9.9860252e-08 7.5897499e-08 2.2144933e-08 2.0153832e-07 -408.58745 0 797347 -408.58745 -408.58745 -1.1733251e-08 3.472822e-08 -8.6477016e-08 1.6549044e-08 -408.58745 0 Loop time of 1.02832 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.582417838 -408.587449077 -408.587449077 Force two-norm initial, final = 0.963018 8.55883e-11 Force max component initial, final = 0.910367 7.39924e-11 Final line search alpha, max atom move = 1 7.39924e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87175 | 0.87175 | 0.87175 | 0.0 | 84.77 Neigh | 0.044909 | 0.044909 | 0.044909 | 0.0 | 4.37 Comm | 0.029112 | 0.029112 | 0.029112 | 0.0 | 2.83 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.08 Other | | 0.08154 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797347 -408.48121 -408.48121 397.37995 20.943704 -62.708655 1233.9048 -408.48121 0 797400 -408.48757 -408.48757 -2.215226 10.410089 3.9867782 -21.042545 -408.48757 0 797500 -408.48776 -408.48776 2.5904724 0.866099 -2.0662525 8.9715707 -408.48776 0 797600 -408.48777 -408.48777 -0.77856751 -1.1208747 -0.081964111 -1.1328637 -408.48777 0 797700 -408.48777 -408.48777 0.022316167 0.40038993 0.03244268 -0.36588411 -408.48777 0 797800 -408.48777 -408.48777 -0.00067940886 -0.0001384651 -0.00086087051 -0.001038891 -408.48777 0 797900 -408.48777 -408.48777 -2.5849314e-05 -3.2577988e-05 1.7293336e-05 -6.226329e-05 -408.48777 0 797985 -408.48777 -408.48777 -8.8727331e-07 -6.1841086e-07 -1.0006258e-06 -1.0427833e-06 -408.48777 0 Loop time of 0.772764 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.48121405 -408.487765919 -408.487765919 Force two-norm initial, final = 1.10602 1.44816e-09 Force max component initial, final = 1.05565 8.91929e-10 Final line search alpha, max atom move = 1 8.91929e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64995 | 0.64995 | 0.64995 | 0.0 | 84.11 Neigh | 0.036885 | 0.036885 | 0.036885 | 0.0 | 4.77 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 2.88 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.06285 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 797985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797985 -408.37659 -408.37659 423.40679 -38.479951 -20.725698 1329.426 -408.37659 0 798000 -408.38299 -408.38299 103.04838 64.576089 144.60067 99.968392 -408.38299 0 798100 -408.3839 -408.3839 -10.576077 -13.998139 4.7650949 -22.495187 -408.3839 0 798200 -408.38392 -408.38392 2.3074763 -1.0813027 8.3964433 -0.39271172 -408.38392 0 798300 -408.38392 -408.38392 -0.32305317 -0.38572421 -0.27073737 -0.31269792 -408.38392 0 798400 -408.38392 -408.38392 1.731876e-05 0.0012079069 0.00089484493 -0.0020507956 -408.38392 0 798500 -408.38392 -408.38392 7.1393029e-07 2.1415543e-06 3.9931409e-06 -3.9929044e-06 -408.38392 0 798600 -408.38392 -408.38392 1.824984e-08 1.1765077e-08 2.5112286e-08 1.7872155e-08 -408.38392 0 798625 -408.38392 -408.38392 3.9025215e-09 4.1209313e-09 2.4780992e-09 5.1085339e-09 -408.38392 0 Loop time of 0.781137 on 1 procs for 640 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 = -408.376586905 -408.38392424 -408.38392424 Force two-norm initial, final = 1.18902 7.09044e-12 Force max component initial, final = 1.13773 4.37095e-12 Final line search alpha, max atom move = 1 4.37095e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64721 | 0.64721 | 0.64721 | 0.0 | 82.85 Neigh | 0.047768 | 0.047768 | 0.047768 | 0.0 | 6.12 Comm | 0.022967 | 0.022967 | 0.022967 | 0.0 | 2.94 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.0624 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 798625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798625 -408.27488 -408.27488 422.82449 -77.354617 13.95101 1331.8771 -408.27488 0 798700 -408.28206 -408.28206 -2.8943744 2.7336813 -7.1085321 -4.3082723 -408.28206 0 798800 -408.28214 -408.28214 -0.046122832 -2.9686065 0.82298743 2.0072506 -408.28214 0 798900 -408.28214 -408.28214 -0.05834879 -1.265909 -0.42272273 1.5135854 -408.28214 0 799000 -408.28214 -408.28214 -0.022849202 0.51098406 -0.63705433 0.057522666 -408.28214 0 799100 -408.28214 -408.28214 -0.002993172 -0.0053826447 0.0066640512 -0.010260923 -408.28214 0 799137 -408.28214 -408.28214 0.0074411997 0.00011660786 0.012690327 0.009516664 -408.28214 0 Loop time of 0.629191 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.274876624 -408.282141339 -408.282141339 Force two-norm initial, final = 1.19201 1.37438e-05 Force max component initial, final = 1.14024 1.08681e-05 Final line search alpha, max atom move = 1 1.08681e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52553 | 0.52553 | 0.52553 | 0.0 | 83.52 Neigh | 0.033434 | 0.033434 | 0.033434 | 0.0 | 5.31 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.08 Other | | 0.05129 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 799137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799137 -408.18044 -408.18044 401.38988 -106.47142 36.299545 1274.3415 -408.18044 0 799200 -408.18689 -408.18689 -6.3281635 -2.3037106 0.27885863 -16.959638 -408.18689 0 799300 -408.187 -408.187 2.2129638 1.7488798 2.7071696 2.1828419 -408.187 0 799400 -408.187 -408.187 -0.61801339 -0.90130057 -0.39909891 -0.55364068 -408.187 0 799500 -408.187 -408.187 0.0028719634 -0.025160902 -0.010850168 0.04462696 -408.187 0 799600 -408.187 -408.187 0.0088183669 0.013826937 0.0039624007 0.0086657632 -408.187 0 799700 -408.187 -408.187 1.0659716e-05 4.8766057e-06 -7.7793156e-05 0.0001048957 -408.187 0 799800 -408.187 -408.187 3.5239623e-07 5.1615572e-08 7.6966467e-07 2.3590846e-07 -408.187 0 799900 -408.187 -408.187 -3.9350962e-08 -3.4410055e-08 -4.8464731e-08 -3.5178101e-08 -408.187 0 799960 -408.187 -408.187 2.8291736e-09 6.3326598e-09 4.7977957e-09 -2.6429347e-09 -408.187 0 Loop time of 1.03237 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.180440225 -408.187004954 -408.187004954 Force two-norm initial, final = 1.14202 1.23563e-11 Force max component initial, final = 1.09138 5.42657e-12 Final line search alpha, max atom move = 1 5.42657e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87539 | 0.87539 | 0.87539 | 0.0 | 84.79 Neigh | 0.04266 | 0.04266 | 0.04266 | 0.0 | 4.13 Comm | 0.028939 | 0.028939 | 0.028939 | 0.0 | 2.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.09 Other | | 0.08432 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 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 : 799960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799960 -408.20221 -408.20221 -60.497559 -18.116692 33.238817 -196.6148 -408.20221 0 800000 -408.20237 -408.20237 -2.9406743 2.4485135 -13.517998 2.2474616 -408.20237 0 800100 -408.20277 -408.20277 0.082502641 0.11529958 0.037765285 0.094443053 -408.20277 0 800200 -408.20277 -408.20277 -0.0012314281 0.0017217443 -0.001622216 -0.0037938127 -408.20277 0 800300 -408.20277 -408.20277 0.00090725938 0.00072619049 0.001301886 0.00069370162 -408.20277 0 800384 -408.20277 -408.20277 3.3598986e-09 -2.2581903e-07 1.0261259e-07 1.3328615e-07 -408.20277 0 Loop time of 0.526133 on 1 procs for 424 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.202211676 -408.202767567 -408.202767567 Force two-norm initial, final = 0.178575 3.1628e-09 Force max component initial, final = 0.168449 6.48e-10 Final line search alpha, max atom move = 0.5 3.24e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45154 | 0.45154 | 0.45154 | 0.0 | 85.82 Neigh | 0.011789 | 0.011789 | 0.011789 | 0.0 | 2.24 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 2.59 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.08 Other | | 0.04869 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 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 : 800384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800384 -408.11186 -408.11186 365.44992 -119.38738 56.40222 1159.3349 -408.11186 0 800400 -408.11662 -408.11662 -44.860442 75.71443 -114.26484 -96.030916 -408.11662 0 800500 -408.11724 -408.11724 -2.9267166 -5.2179907 2.2040935 -5.7662525 -408.11724 0 800600 -408.11725 -408.11725 0.086536426 0.12752414 -0.016162496 0.14824764 -408.11725 0 800700 -408.11725 -408.11725 0.31529178 -0.0064647781 -0.072510981 1.0248511 -408.11725 0 800800 -408.11725 -408.11725 0.68479998 0.42142366 0.77160275 0.86137352 -408.11725 0 800841 -408.11725 -408.11725 -0.014973081 -0.012162038 -0.021109843 -0.011647361 -408.11725 0 Loop time of 0.54701 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.111859933 -408.117248184 -408.117248184 Force two-norm initial, final = 1.04066 3.24989e-05 Force max component initial, final = 0.993193 1.809e-05 Final line search alpha, max atom move = 1 1.809e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45006 | 0.45006 | 0.45006 | 0.0 | 82.28 Neigh | 0.039071 | 0.039071 | 0.039071 | 0.0 | 7.14 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 2.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.08 Other | | 0.04144 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800841 -408.03847 -408.03847 322.24252 -115.4739 56.908074 1025.2934 -408.03847 0 800900 -408.04251 -408.04251 -17.81142 5.7756487 -9.9823785 -49.227529 -408.04251 0 801000 -408.04267 -408.04267 0.44650293 0.50692519 0.61337538 0.2192082 -408.04267 0 801100 -408.04267 -408.04267 -0.054617735 -0.039176258 -0.018950521 -0.10572643 -408.04267 0 801200 -408.04267 -408.04267 0.12182508 0.28947698 0.30220618 -0.22620792 -408.04267 0 801300 -408.04267 -408.04267 0.00044696303 -0.0022074182 0.006734056 -0.0031857487 -408.04267 0 801400 -408.04267 -408.04267 -8.467721e-05 -0.00012299042 -4.376044e-05 -8.7280766e-05 -408.04267 0 801500 -408.04267 -408.04267 -4.5009761e-08 -7.5281056e-07 -3.5032188e-07 9.6810316e-07 -408.04267 0 801585 -408.04267 -408.04267 1.1584255e-07 1.3465046e-07 1.4903886e-07 6.3838329e-08 -408.04267 0 Loop time of 0.883083 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.038468744 -408.042670883 -408.042670883 Force two-norm initial, final = 0.921099 1.82516e-10 Force max component initial, final = 0.878665 1.27759e-10 Final line search alpha, max atom move = 1 1.27759e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73538 | 0.73538 | 0.73538 | 0.0 | 83.27 Neigh | 0.049487 | 0.049487 | 0.049487 | 0.0 | 5.60 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 2.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.07136 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 801585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801585 -407.97681 -407.97681 274.38044 -103.31231 55.525371 870.92825 -407.97681 0 801586 -407.97681 -407.97681 274.38044 -103.31231 55.525371 870.92825 -407.97681 0 Loop time of 0.0301471 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.976813767 -407.976813767 -407.976813767 Force two-norm initial, final = 0.782871 0.782871 Force max component initial, final = 0.746612 0.746612 Final line search alpha, max atom move = 1.27734e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025367 | 0.025367 | 0.025367 | 0.0 | 84.14 Neigh | 0.001385 | 0.001385 | 0.001385 | 0.0 | 4.59 Comm | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002505 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 801586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801586 -407.91916 -407.91916 513.76437 -205.025 105.04771 1641.2704 -407.91916 0 801600 -407.92721 -407.92721 -166.67895 -394.25641 -311.66482 205.88437 -407.92721 0 801700 -407.92896 -407.92896 -11.090321 -4.301201 -18.929403 -10.040361 -407.92896 0 801800 -407.92897 -407.92897 -0.33109321 1.3786431 0.34342237 -2.7153451 -407.92897 0 801900 -407.92897 -407.92897 -0.0087744354 -1.112061 0.30113703 0.78460062 -407.92897 0 802000 -407.92897 -407.92897 0.37926241 -0.46544634 0.27552089 1.3277127 -407.92897 0 802100 -407.92897 -407.92897 0.32646273 0.24581018 0.071849384 0.66172862 -407.92897 0 802200 -407.92897 -407.92897 -0.097290091 -0.14933095 -0.047240796 -0.095298523 -407.92897 0 802300 -407.92897 -407.92897 0.0016578088 -0.018790781 0.032902744 -0.0091385357 -407.92897 0 802400 -407.92897 -407.92897 -0.0055069809 -0.0061258007 -0.0043558255 -0.0060393164 -407.92897 0 802500 -407.92897 -407.92897 4.3249745e-07 -4.4590237e-06 -1.9664148e-06 7.7229309e-06 -407.92897 0 802600 -407.92897 -407.92897 4.3344638e-09 6.3156464e-08 4.0835615e-08 -9.0988687e-08 -407.92897 0 802700 -407.92897 -407.92897 1.361329e-08 7.8179845e-09 2.5642936e-08 7.3789487e-09 -407.92897 0 802712 -407.92897 -407.92897 1.1386081e-09 6.5179542e-09 -1.2838621e-09 -1.8182677e-09 -407.92897 0 Loop time of 1.32954 on 1 procs for 1126 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.919156534 -407.928974864 -407.928974864 Force two-norm initial, final = 1.47583 8.13592e-12 Force max component initial, final = 1.40699 5.5916e-12 Final line search alpha, max atom move = 1 5.5916e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 85.60 Neigh | 0.040877 | 0.040877 | 0.040877 | 0.0 | 3.07 Comm | 0.037878 | 0.037878 | 0.037878 | 0.0 | 2.85 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.09 Other | | 0.1113 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 802712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802712 -407.89023 -407.89023 166.16874 -67.208726 38.22088 527.49406 -407.89023 0 802800 -407.89133 -407.89133 6.5861564 -0.14018976 14.739875 5.1587843 -407.89133 0 802900 -407.89135 -407.89135 0.27809646 1.8497471 -3.0381915 2.0227338 -407.89135 0 803000 -407.89135 -407.89135 -0.52403251 0.31435765 -0.83232919 -1.054126 -407.89135 0 803100 -407.89135 -407.89135 -0.0022922443 -0.011656353 -0.0093196427 0.014099262 -407.89135 0 803200 -407.89135 -407.89135 -4.0318733e-05 -0.00023823975 -3.474128e-05 0.00015202483 -407.89135 0 803234 -407.89135 -407.89135 -0.0022653051 -0.0035180996 0.00051833148 -0.0037961473 -407.89135 0 Loop time of 0.636316 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.890232248 -407.891346666 -407.891346666 Force two-norm initial, final = 0.4744 4.51093e-06 Force max component initial, final = 0.45243 3.25582e-06 Final line search alpha, max atom move = 1 3.25582e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52688 | 0.52688 | 0.52688 | 0.0 | 82.80 Neigh | 0.038957 | 0.038957 | 0.038957 | 0.0 | 6.12 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 2.94 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.08 Other | | 0.05112 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803234 -407.86638 -407.86638 107.61071 -45.967861 24.166761 344.63322 -407.86638 0 803300 -407.86685 -407.86685 4.3692792 12.395671 0.97880467 -0.26663789 -407.86685 0 803400 -407.86686 -407.86686 -0.054041484 -0.59349652 1.6507207 -1.2193486 -407.86686 0 803500 -407.86686 -407.86686 -1.2657779 -1.3845347 -0.0045524084 -2.4082465 -407.86686 0 803600 -407.86686 -407.86686 0.021609039 0.8795271 -0.75408905 -0.060610936 -407.86686 0 803672 -407.86686 -407.86686 0.11441876 0.056810786 0.18968762 0.096757865 -407.86686 0 Loop time of 0.521978 on 1 procs for 438 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 = -407.866379534 -407.866861736 -407.866861736 Force two-norm initial, final = 0.310151 0.000197827 Force max component initial, final = 0.295643 0.000162739 Final line search alpha, max atom move = 1 0.000162739 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43925 | 0.43925 | 0.43925 | 0.0 | 84.15 Neigh | 0.024371 | 0.024371 | 0.024371 | 0.0 | 4.67 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.89 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.08 Other | | 0.04279 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803672 -407.85496 -407.85496 51.76119 -21.732572 11.644635 165.37151 -407.85496 0 803700 -407.85507 -407.85507 -11.73524 14.576562 -32.986914 -16.795369 -407.85507 0 803800 -407.85508 -407.85508 -0.11194113 0.53623741 -0.1989154 -0.6731454 -407.85508 0 803900 -407.85508 -407.85508 0.81069281 0.52772883 0.803429 1.1009206 -407.85508 0 804000 -407.85508 -407.85508 0.11708011 0.15357857 0.16409624 0.033565508 -407.85508 0 804100 -407.85508 -407.85508 -0.0067355226 -0.0093271309 -0.0037493657 -0.0071300711 -407.85508 0 804200 -407.85508 -407.85508 -8.7872803e-07 1.211175e-07 2.3881017e-06 -5.1454033e-06 -407.85508 0 804216 -407.85508 -407.85508 -2.7396847e-07 -4.9840643e-07 -2.7373153e-07 -4.9767434e-08 -407.85508 0 Loop time of 0.618416 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.854964752 -407.855076596 -407.855076596 Force two-norm initial, final = 0.148759 1.65504e-09 Force max component initial, final = 0.14188 4.27639e-10 Final line search alpha, max atom move = 1 4.27639e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53772 | 0.53772 | 0.53772 | 0.0 | 86.95 Neigh | 0.011155 | 0.011155 | 0.011155 | 0.0 | 1.80 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.77 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.05173 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804216 -407.8554 -407.8554 -0.2850887 2.5474193 -1.3506152 -2.0520701 -407.8554 0 804300 -407.8554 -407.8554 0.0071382959 0.011003636 -0.048192371 0.058603623 -407.8554 0 804400 -407.8554 -407.8554 -0.00033148469 -0.0018975802 -0.0002899664 0.0011930925 -407.8554 0 804408 -407.8554 -407.8554 -7.8317865e-05 6.1833479e-05 -7.3349631e-05 -0.00022343744 -407.8554 0 Loop time of 0.226987 on 1 procs for 192 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 = -407.855398612 -407.855398979 -407.855398979 Force two-norm initial, final = 0.00404961 2.85787e-07 Force max component initial, final = 0.00218568 1.91708e-07 Final line search alpha, max atom move = 1 1.91708e-07 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20086 | 0.20086 | 0.20086 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060477 | 0.0060477 | 0.0060477 | 0.0 | 2.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.09 Other | | 0.01984 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804408 -407.86883 -407.86883 -58.469028 25.944892 -14.447221 -186.90476 -407.86883 0 804500 -407.86897 -407.86897 -4.9623914 -8.0433455 -4.6200807 -2.2237479 -407.86897 0 804600 -407.86897 -407.86897 1.1996438 1.5761111 0.25458692 1.7682334 -407.86897 0 804700 -407.86897 -407.86897 0.046828549 -0.065147012 0.18881319 0.016819472 -407.86897 0 804800 -407.86897 -407.86897 0.01597742 0.013611526 0.017640741 0.016679994 -407.86897 0 804900 -407.86897 -407.86897 6.3627708e-05 0.00025830671 6.3462192e-06 -7.3769801e-05 -407.86897 0 805000 -407.86897 -407.86897 9.2706986e-07 -5.5670748e-07 3.6830664e-06 -3.4514939e-07 -407.86897 0 805100 -407.86897 -407.86897 -2.422428e-09 -7.2440546e-09 -8.9238215e-09 8.900592e-09 -407.86897 0 805155 -407.86897 -407.86897 2.2670251e-10 8.0617275e-10 -5.3020725e-11 -7.3044477e-11 -407.86897 0 Loop time of 0.861192 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.868826509 -407.868973071 -407.868973071 Force two-norm initial, final = 0.168361 1.90745e-12 Force max component initial, final = 0.160363 6.91631e-13 Final line search alpha, max atom move = 1 6.91631e-13 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74356 | 0.74356 | 0.74356 | 0.0 | 86.34 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 2.30 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 2.79 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.07293 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 805155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805155 -407.89528 -407.89528 -115.38879 47.732657 -26.568515 -367.33052 -407.89528 0 805200 -407.89582 -407.89582 -4.9398294 -0.21280701 -6.9600364 -7.6466448 -407.89582 0 805300 -407.89583 -407.89583 1.6506151 2.3066102 1.1698504 1.4753848 -407.89583 0 805400 -407.89584 -407.89584 0.37672348 0.39323203 -0.018835197 0.75577362 -407.89584 0 805500 -407.89584 -407.89584 -0.0025360852 0.034808148 -0.090912173 0.048495769 -407.89584 0 805600 -407.89584 -407.89584 2.6952937e-06 4.3123332e-06 9.0298123e-06 -5.2562645e-06 -407.89584 0 805700 -407.89584 -407.89584 4.3663939e-09 8.4765995e-08 9.542597e-09 -8.120941e-08 -407.89584 0 805781 -407.89584 -407.89584 -1.1102508e-08 -6.5696078e-09 -1.9780867e-08 -6.9570501e-09 -407.89584 0 Loop time of 0.757685 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.895283126 -407.895836602 -407.895836602 Force two-norm initial, final = 0.329873 1.94961e-11 Force max component initial, final = 0.315147 1.69689e-11 Final line search alpha, max atom move = 1 1.69689e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64422 | 0.64422 | 0.64422 | 0.0 | 85.02 Neigh | 0.027828 | 0.027828 | 0.027828 | 0.0 | 3.67 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 2.84 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.08 Other | | 0.06339 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 805781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805781 -407.93408 -407.93408 -165.97079 64.263082 -37.574951 -524.6005 -407.93408 0 805800 -407.9351 -407.9351 -16.765002 -1.3800061 -32.388175 -16.526824 -407.9351 0 805900 -407.93526 -407.93526 -31.5205 -30.942934 -24.776956 -38.841609 -407.93526 0 806000 -407.93526 -407.93526 0.20351369 -0.046397901 0.1340595 0.52287947 -407.93526 0 806100 -407.93526 -407.93526 0.00010927174 0.0016431663 -0.00086110757 -0.00045424357 -407.93526 0 806200 -407.93526 -407.93526 4.6825931e-06 -2.1223304e-05 -6.7206727e-05 0.00010247781 -407.93526 0 806233 -407.93526 -407.93526 9.3180033e-08 -6.7725262e-08 2.4654622e-07 1.0071915e-07 -407.93526 0 Loop time of 0.545898 on 1 procs for 452 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 = -407.934081214 -407.93525987 -407.93525987 Force two-norm initial, final = 0.471396 3.80456e-10 Force max component initial, final = 0.450018 2.11462e-10 Final line search alpha, max atom move = 1 2.11462e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45666 | 0.45666 | 0.45666 | 0.0 | 83.65 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 5.24 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 2.93 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.04411 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 806233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806233 -407.98537 -407.98537 -215.40889 81.134471 -46.621882 -680.73926 -407.98537 0 806300 -407.98734 -407.98734 40.844035 49.990268 -3.1361945 75.678032 -407.98734 0 806400 -407.98738 -407.98738 9.4059607 15.497749 1.9103868 10.809747 -407.98738 0 806500 -407.98738 -407.98738 0.65710386 -0.13617934 1.6511209 0.45637004 -407.98738 0 806600 -407.98738 -407.98738 -0.078059745 -0.18711522 0.18638504 -0.23344906 -407.98738 0 806625 -407.98738 -407.98738 0.14662529 0.13957609 0.17444315 0.12585663 -407.98738 0 Loop time of 0.471236 on 1 procs for 392 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.985366616 -407.98738383 -407.98738383 Force two-norm initial, final = 0.611527 0.000258726 Force max component initial, final = 0.583851 0.000149585 Final line search alpha, max atom move = 1 0.000149585 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38415 | 0.38415 | 0.38415 | 0.0 | 81.52 Neigh | 0.035958 | 0.035958 | 0.035958 | 0.0 | 7.63 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 3.03 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.08 Other | | 0.03639 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 806625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806625 -408.04896 -408.04896 -261.49935 92.729189 -54.107395 -823.11984 -408.04896 0 806700 -408.05192 -408.05192 -6.6996922 -8.8704526 -11.462544 0.23391982 -408.05192 0 806800 -408.05197 -408.05197 -9.2584015 4.0555551 -9.7150372 -22.115722 -408.05197 0 806900 -408.05197 -408.05197 -1.5684783 0.51532111 -3.277941 -1.942815 -408.05197 0 807000 -408.05197 -408.05197 0.083658657 -0.27606742 -0.36415229 0.89119568 -408.05197 0 807100 -408.05197 -408.05197 0.46489124 0.096978187 0.496386 0.80130954 -408.05197 0 807200 -408.05197 -408.05197 0.004074479 -0.0059683829 0.097575506 -0.079383685 -408.05197 0 807300 -408.05197 -408.05197 0.025648916 0.026119886 0.037912713 0.012914148 -408.05197 0 807400 -408.05197 -408.05197 -0.00090444603 -0.0032706073 0.010816521 -0.010259251 -408.05197 0 807500 -408.05197 -408.05197 -0.0017204635 0.0016739205 -0.00071983717 -0.0061154737 -408.05197 0 807600 -408.05197 -408.05197 -0.00014995252 -0.00064744993 -0.00024090647 0.00043849882 -408.05197 0 807700 -408.05197 -408.05197 -5.841655e-05 -5.9909886e-05 -5.6897172e-05 -5.8442592e-05 -408.05197 0 807719 -408.05197 -408.05197 -7.0817005e-06 -1.0457729e-05 -5.7074827e-06 -5.0798896e-06 -408.05197 0 Loop time of 1.28621 on 1 procs for 1094 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.048960858 -408.051972347 -408.051972347 Force two-norm initial, final = 0.739208 1.1123e-08 Force max component initial, final = 0.705799 8.96354e-09 Final line search alpha, max atom move = 1 8.96354e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 84.73 Neigh | 0.053836 | 0.053836 | 0.053836 | 0.0 | 4.19 Comm | 0.036801 | 0.036801 | 0.036801 | 0.0 | 2.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.09 Other | | 0.1044 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 807719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807719 -408.12409 -408.12409 -301.76924 100.19273 -54.60782 -950.89263 -408.12409 0 807800 -408.12816 -408.12816 -4.1115734 -14.715954 -2.7656644 5.1468984 -408.12816 0 807900 -408.12818 -408.12818 -2.3739225 -2.7800097 -3.7682827 -0.57347503 -408.12818 0 808000 -408.12818 -408.12818 -0.19423349 -0.58369886 0.83266366 -0.83166528 -408.12818 0 808100 -408.12818 -408.12818 -0.011136903 -0.050186378 0.0066693126 0.010106358 -408.12818 0 808200 -408.12818 -408.12818 0.061719527 0.027448341 0.12370821 0.034002028 -408.12818 0 808300 -408.12818 -408.12818 -7.5954229e-06 0.00034344874 -0.00017612751 -0.0001901075 -408.12818 0 808400 -408.12818 -408.12818 -1.8693243e-05 -1.0743498e-05 -3.3008891e-05 -1.232734e-05 -408.12818 0 808500 -408.12818 -408.12818 6.5698838e-09 -6.4192077e-09 5.2557663e-09 2.0873093e-08 -408.12818 0 808545 -408.12818 -408.12818 -6.1587702e-09 -4.5576251e-09 -1.3670609e-08 -2.4807704e-10 -408.12818 0 Loop time of 0.978982 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.124093431 -408.128179992 -408.128179992 Force two-norm initial, final = 0.853278 1.38347e-11 Force max component initial, final = 0.815129 1.17156e-11 Final line search alpha, max atom move = 1 1.17156e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83174 | 0.83174 | 0.83174 | 0.0 | 84.96 Neigh | 0.041938 | 0.041938 | 0.041938 | 0.0 | 4.28 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 2.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.08 Other | | 0.07719 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 808545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808545 -408.20958 -408.20958 -334.72876 101.91073 -50.782708 -1055.3143 -408.20958 0 808600 -408.21452 -408.21452 34.661099 68.082987 -4.7348933 40.635203 -408.21452 0 808700 -408.21471 -408.21471 3.7817339 2.1645102 4.6767507 4.5039408 -408.21471 0 808800 -408.2149 -408.2149 0.53028875 0.59445491 -0.28694265 1.283354 -408.2149 0 808900 -408.2149 -408.2149 -0.1954884 -0.19256877 -0.20979076 -0.18410568 -408.2149 0 809000 -408.2149 -408.2149 -0.042564776 -0.073923629 -0.028504466 -0.025266234 -408.2149 0 809012 -408.2149 -408.2149 -0.085290532 -0.0033454508 -0.12693266 -0.12559348 -408.2149 0 Loop time of 0.591285 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.209581504 -408.214899859 -408.214899859 Force two-norm initial, final = 0.946271 0.000167768 Force max component initial, final = 0.904351 0.000108742 Final line search alpha, max atom move = 1 0.000108742 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48351 | 0.48351 | 0.48351 | 0.0 | 81.77 Neigh | 0.043637 | 0.043637 | 0.043637 | 0.0 | 7.38 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 2.95 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.08 Other | | 0.04614 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 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 : 809012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809012 -408.30359 -408.30359 -357.90343 90.992068 -39.771069 -1124.9313 -408.30359 0 809059 -408.30951 -408.30951 -49.426742 27.501766 -132.88515 -42.896843 -408.30951 0 Loop time of 0.0825748 on 1 procs for 47 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.303588198 -408.309506188 -408.309506188 Force two-norm initial, final = 1.00777 0.123327 Force max component initial, final = 0.963673 0.113793 Final line search alpha, max atom move = 6.79938e-07 7.73724e-08 Iterations, force evaluations = 47 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064039 | 0.064039 | 0.064039 | 0.0 | 77.55 Neigh | 0.010238 | 0.010238 | 0.010238 | 0.0 | 12.40 Comm | 0.0025322 | 0.0025322 | 0.0025322 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.07 Other | | 0.005709 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 809059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809059 -408.40141 -408.40141 -414.53955 93.40586 -155.40596 -1181.6185 -408.40141 0 809100 -408.40933 -408.40933 102.27037 182.71071 37.759875 86.340531 -408.40933 0 809200 -408.41007 -408.41007 -7.2327352 -18.373051 -1.5023725 -1.8227819 -408.41007 0 809300 -408.41008 -408.41008 -0.69043524 -5.244516 4.5286336 -1.3554233 -408.41008 0 809400 -408.41008 -408.41008 -0.20660477 0.11729795 -0.50435203 -0.23276023 -408.41008 0 809500 -408.41008 -408.41008 -0.0087392701 -0.011111731 -0.0077102809 -0.0073957986 -408.41008 0 809600 -408.41008 -408.41008 5.2087651e-05 -0.00023683257 -3.2085065e-05 0.00042518058 -408.41008 0 809700 -408.41008 -408.41008 0.00016304329 0.00038282992 8.3212292e-05 2.3087674e-05 -408.41008 0 809800 -408.41008 -408.41008 1.3078308e-06 3.3944387e-06 -4.9468874e-07 1.0237424e-06 -408.41008 0 809877 -408.41008 -408.41008 1.0157225e-08 2.8202932e-08 5.0153557e-09 -2.7466115e-09 -408.41008 0 Loop time of 0.979364 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.401413565 -408.410078817 -408.410078817 Force two-norm initial, final = 1.06385 2.93522e-11 Force max component initial, final = 1.01191 2.4136e-11 Final line search alpha, max atom move = 1 2.4136e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82507 | 0.82507 | 0.82507 | 0.0 | 84.25 Neigh | 0.048585 | 0.048585 | 0.048585 | 0.0 | 4.96 Comm | 0.02776 | 0.02776 | 0.02776 | 0.0 | 2.83 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.08 Other | | 0.07698 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809877 -408.50306 -408.50306 -360.24126 29.810376 12.597457 -1123.1316 -408.50306 0 809900 -408.50931 -408.50931 -184.69205 -155.683 -184.57618 -213.81696 -408.50931 0 810000 -408.50984 -408.50984 -4.408344 8.0696729 -14.554322 -6.740383 -408.50984 0 810100 -408.50987 -408.50987 1.3634395 3.2466345 0.55498261 0.28870139 -408.50987 0 810200 -408.50987 -408.50987 -0.12075119 -0.22676107 0.075645872 -0.21113838 -408.50987 0 810300 -408.50987 -408.50987 0.0018664739 -0.0013992141 0.014055917 -0.0070572813 -408.50987 0 810337 -408.50987 -408.50987 -4.7420675e-05 -0.00057550334 0.001012508 -0.0005792667 -408.50987 0 Loop time of 0.605062 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.503058693 -408.509866314 -408.509866314 Force two-norm initial, final = 1.00491 2.7762e-06 Force max component initial, final = 0.961437 8.66442e-07 Final line search alpha, max atom move = 1 8.66442e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47415 | 0.47415 | 0.47415 | 0.0 | 78.36 Neigh | 0.066821 | 0.066821 | 0.066821 | 0.0 | 11.04 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.11 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.04475 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 810337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810337 -408.5975 -408.5975 -333.26835 -23.206704 56.616027 -1033.2144 -408.5975 0 810351 -408.60272 -408.60272 275.45613 235.02945 216.55534 374.78359 -408.60272 0 Loop time of 0.0428851 on 1 procs for 14 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.597496466 -408.602717028 -408.602717028 Force two-norm initial, final = 0.926454 0.425199 Force max component initial, final = 0.884168 0.320777 Final line search alpha, max atom move = 5.23703e-08 1.67992e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030696 | 0.030696 | 0.030696 | 0.0 | 71.58 Neigh | 0.008054 | 0.008054 | 0.008054 | 0.0 | 18.78 Comm | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.06 Other | | 0.002666 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 810351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810351 -408.67651 -408.67651 -2.4058279 147.67601 324.44933 -479.34283 -408.67651 0 810400 -408.68331 -408.68331 34.725403 47.788821 79.453761 -23.066374 -408.68331 0 810500 -408.68397 -408.68397 17.735747 -1.8163957 28.934235 26.0894 -408.68397 0 810600 -408.68399 -408.68399 0.60001465 0.048320078 3.6622652 -1.9105413 -408.68399 0 810700 -408.68399 -408.68399 0.22840204 -0.058693459 0.79182057 -0.04792098 -408.68399 0 810800 -408.68399 -408.68399 0.00027655462 -0.009938155 0.0063317905 0.0044360284 -408.68399 0 810809 -408.68399 -408.68399 0.0063178883 0.0027690564 0.0079409664 0.0082436421 -408.68399 0 Loop time of 0.57213 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 = -408.676510923 -408.683990606 -408.683990606 Force two-norm initial, final = 0.575667 1.02986e-05 Force max component initial, final = 0.409998 7.05285e-06 Final line search alpha, max atom move = 1 7.05285e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46827 | 0.46827 | 0.46827 | 0.0 | 81.85 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 7.37 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.96 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.07 Other | | 0.0442 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 810809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810809 -408.7422 -408.7422 -215.77403 -163.09241 170.64478 -654.87446 -408.7422 0 810817 -408.74412 -408.74412 -29.238228 -24.773455 -72.188103 9.2468737 -408.74412 0 Loop time of 0.0338662 on 1 procs for 8 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.742204345 -408.744115548 -408.744115548 Force two-norm initial, final = 0.621051 0.0867641 Force max component initial, final = 0.560105 0.0617175 Final line search alpha, max atom move = 1.42122e-06 8.77141e-08 Iterations, force evaluations = 8 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025712 | 0.025712 | 0.025712 | 0.0 | 75.92 Neigh | 0.0045702 | 0.0045702 | 0.0045702 | 0.0 | 13.50 Comm | 0.001132 | 0.001132 | 0.001132 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002425 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810817 -408.77791 -408.77791 -152.70748 -247.00044 158.91946 -370.04145 -408.77791 0 810900 -408.78029 -408.78029 8.6601377 17.062603 13.495713 -4.5779027 -408.78029 0 811000 -408.78036 -408.78036 0.087550033 0.30946403 0.26297535 -0.30978928 -408.78036 0 811100 -408.78036 -408.78036 0.15593955 0.017370044 0.41710847 0.033340127 -408.78036 0 811200 -408.78036 -408.78036 -0.17506886 -0.36027484 0.16061429 -0.32554602 -408.78036 0 811300 -408.78036 -408.78036 -0.022255407 -0.040161942 -0.027835676 0.0012313955 -408.78036 0 811400 -408.78036 -408.78036 -0.001072851 -0.0010611497 -0.00067226134 -0.0014851419 -408.78036 0 811500 -408.78036 -408.78036 -5.4015027e-07 -1.0590035e-06 9.1325559e-07 -1.4747029e-06 -408.78036 0 811600 -408.78036 -408.78036 -1.6765982e-07 -5.6109573e-08 -2.3425284e-07 -2.1261705e-07 -408.78036 0 811700 -408.78036 -408.78036 8.0540048e-09 2.0958304e-08 2.8553895e-09 3.4832122e-10 -408.78036 0 811792 -408.78036 -408.78036 -3.2554126e-09 -2.0301465e-09 -5.2234374e-10 -7.2137476e-09 -408.78036 0 Loop time of 1.13431 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.777906101 -408.780356322 -408.780356322 Force two-norm initial, final = 0.427444 8.43306e-12 Force max component initial, final = 0.316445 6.16925e-12 Final line search alpha, max atom move = 1 6.16925e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9762 | 0.9762 | 0.9762 | 0.0 | 86.06 Neigh | 0.035252 | 0.035252 | 0.035252 | 0.0 | 3.11 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 2.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.08 Other | | 0.0908 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 811792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811792 -408.79173 -408.79173 -42.955159 -293.90823 289.13642 -124.09367 -408.79173 0 811800 -408.79223 -408.79223 2.7845729 4.1034422 7.0440677 -2.7937912 -408.79223 0 811900 -408.79225 -408.79225 0.34290889 0.098034749 1.1113226 -0.18063066 -408.79225 0 812000 -408.79225 -408.79225 -0.1622425 -0.11489436 -0.024739319 -0.34709383 -408.79225 0 812100 -408.79225 -408.79225 0.0091145039 -0.078002698 -0.0083772698 0.11372348 -408.79225 0 812136 -408.79225 -408.79225 -0.0061256992 -0.0093485105 0.029234545 -0.038263132 -408.79225 0 Loop time of 0.410888 on 1 procs for 344 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 = -408.791730376 -408.792253678 -408.792253678 Force two-norm initial, final = 0.369677 4.56906e-05 Force max component initial, final = 0.251308 3.2718e-05 Final line search alpha, max atom move = 1 3.2718e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35655 | 0.35655 | 0.35655 | 0.0 | 86.78 Neigh | 0.0091569 | 0.0091569 | 0.0091569 | 0.0 | 2.23 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 2.71 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.08 Other | | 0.03361 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 812136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812136 -408.78104 -408.78104 40.169964 -331.20794 326.91976 124.79807 -408.78104 0 812200 -408.7812 -408.7812 1.6865889 3.4776829 1.2843709 0.29771283 -408.7812 0 812300 -408.7812 -408.7812 1.1139561 -0.12394268 2.6358622 0.82994881 -408.7812 0 812400 -408.7812 -408.7812 0.97482906 0.35989091 1.050992 1.5136043 -408.7812 0 812500 -408.7812 -408.7812 0.69693042 0.6423315 0.72654646 0.72191329 -408.7812 0 812600 -408.7812 -408.7812 0.0034899444 0.0066378785 0.0018618007 0.0019701539 -408.7812 0 812700 -408.7812 -408.7812 -4.0041365e-06 0.00019228519 -0.00019125488 -1.3042725e-05 -408.7812 0 812800 -408.7812 -408.7812 -1.0576327e-07 1.4625497e-06 -8.7322858e-07 -9.0661098e-07 -408.7812 0 812900 -408.7812 -408.7812 6.5908477e-09 9.659651e-08 -1.0690314e-07 3.0079173e-08 -408.7812 0 812984 -408.7812 -408.7812 1.3137549e-09 1.6301095e-10 8.4882473e-09 -4.7099936e-09 -408.7812 0 Loop time of 0.972573 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.781042102 -408.78119797 -408.78119797 Force two-norm initial, final = 0.413322 8.36377e-12 Force max component initial, final = 0.283192 7.25592e-12 Final line search alpha, max atom move = 1 7.25592e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8548 | 0.8548 | 0.8548 | 0.0 | 87.89 Neigh | 0.0099928 | 0.0099928 | 0.0099928 | 0.0 | 1.03 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.09 Other | | 0.08077 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 812984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812984 -408.75312 -408.75312 101.32287 -350.42976 341.5825 312.81585 -408.75312 0 813000 -408.75359 -408.75359 40.008501 123.30021 25.040759 -28.315467 -408.75359 0 813100 -408.75367 -408.75367 -1.4151177 -0.23942055 -3.8398384 -0.1660941 -408.75367 0 813200 -408.75367 -408.75367 -0.10316025 0.018170169 -0.10617348 -0.22147743 -408.75367 0 813300 -408.75367 -408.75367 -0.12763034 0.10851394 -0.19984412 -0.29156086 -408.75367 0 813400 -408.75367 -408.75367 0.0006376012 -0.0042829198 -0.016885659 0.023081382 -408.75367 0 813500 -408.75367 -408.75367 3.1664983e-05 0.00019540227 -0.00040981239 0.00030940507 -408.75367 0 813600 -408.75367 -408.75367 3.6435762e-05 -0.00014722394 3.9840825e-05 0.0002166904 -408.75367 0 813700 -408.75367 -408.75367 -3.2091552e-08 5.3363134e-07 -8.830807e-07 2.531747e-07 -408.75367 0 813768 -408.75367 -408.75367 6.6787113e-08 8.4717651e-08 9.7960623e-08 1.7683065e-08 -408.75367 0 Loop time of 0.865755 on 1 procs for 784 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 = -408.753115072 -408.753669708 -408.753669708 Force two-norm initial, final = 0.503798 1.17117e-10 Force max component initial, final = 0.299636 8.37465e-11 Final line search alpha, max atom move = 1 8.37465e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75502 | 0.75502 | 0.75502 | 0.0 | 87.21 Neigh | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.09 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.68 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.06855 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 813768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813768 -408.71489 -408.71489 141.94326 -340.23659 333.29541 432.77096 -408.71489 0 813800 -408.71578 -408.71578 -19.794617 -73.168057 21.6485 -7.8642951 -408.71578 0 813900 -408.71584 -408.71584 0.91323749 5.4892147 0.13275073 -2.8822529 -408.71584 0 814000 -408.71584 -408.71584 -0.17904767 -0.051707203 -0.28141604 -0.20401975 -408.71584 0 814100 -408.71584 -408.71584 -0.33286281 -0.54552262 -0.15948479 -0.29358103 -408.71584 0 814200 -408.71584 -408.71584 -0.24220942 0.0030284302 -0.53518142 -0.19447529 -408.71584 0 814294 -408.71584 -408.71584 -0.0309382 -0.028762974 -0.020142967 -0.043908659 -408.71584 0 Loop time of 0.623444 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.714888562 -408.7158448 -408.7158448 Force two-norm initial, final = 0.562538 6.83588e-05 Force max component initial, final = 0.370069 3.7543e-05 Final line search alpha, max atom move = 1 3.7543e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53495 | 0.53495 | 0.53495 | 0.0 | 85.81 Neigh | 0.020215 | 0.020215 | 0.020215 | 0.0 | 3.24 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 2.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.08 Other | | 0.05036 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 814294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814294 -408.67357 -408.67357 155.19067 -310.85076 305.22149 471.20127 -408.67357 0 814300 -408.67435 -408.67435 -36.392822 -165.07255 42.932383 12.961697 -408.67435 0 814400 -408.67469 -408.67469 -0.88967502 -1.1718369 0.42341494 -1.9206031 -408.67469 0 814500 -408.67469 -408.67469 -0.24565237 -1.1233165 1.3260926 -0.93973328 -408.67469 0 814600 -408.67469 -408.67469 -0.036749845 0.020016794 -0.046091346 -0.084174983 -408.67469 0 814700 -408.67469 -408.67469 0.00019636885 0.00020302364 0.00018232992 0.00020375299 -408.67469 0 814800 -408.67469 -408.67469 1.7716378e-08 -2.2525468e-08 1.7535025e-08 5.8139577e-08 -408.67469 0 814837 -408.67469 -408.67469 -9.3380273e-09 -3.3941712e-08 -2.9672516e-09 8.8948818e-09 -408.67469 0 Loop time of 0.647648 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.673570711 -408.674686833 -408.674686833 Force two-norm initial, final = 0.563711 3.09698e-11 Force max component initial, final = 0.402974 2.90388e-11 Final line search alpha, max atom move = 1 2.90388e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55832 | 0.55832 | 0.55832 | 0.0 | 86.21 Neigh | 0.017497 | 0.017497 | 0.017497 | 0.0 | 2.70 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 2.77 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.05324 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 814837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814837 -408.6336 -408.6336 153.64891 -267.02053 261.50308 466.46419 -408.6336 0 814900 -408.63462 -408.63462 9.5571711 28.98131 9.4984403 -9.8082368 -408.63462 0 815000 -408.63464 -408.63464 -1.0357827 -1.5787362 -1.0949451 -0.4336668 -408.63464 0 815100 -408.63464 -408.63464 0.019313107 -0.01415961 0.066818985 0.0052799478 -408.63464 0 815200 -408.63464 -408.63464 0.0001736864 -0.0036818086 0.0053226554 -0.0011197876 -408.63464 0 815300 -408.63464 -408.63464 6.0486655e-05 7.074187e-05 5.3413764e-05 5.7304329e-05 -408.63464 0 815400 -408.63464 -408.63464 1.6008889e-08 2.2433087e-08 5.9809317e-09 1.9612648e-08 -408.63464 0 815500 -408.63464 -408.63464 7.4880118e-10 2.4444882e-10 7.8263918e-10 1.2193155e-09 -408.63464 0 815503 -408.63464 -408.63464 -4.3034202e-09 -4.0793528e-09 -3.349242e-09 -5.481666e-09 -408.63464 0 Loop time of 0.776283 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.633597935 -408.634636731 -408.634636731 Force two-norm initial, final = 0.526179 6.63453e-12 Force max component initial, final = 0.39897 4.68804e-12 Final line search alpha, max atom move = 1 4.68804e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66448 | 0.66448 | 0.66448 | 0.0 | 85.60 Neigh | 0.027318 | 0.027318 | 0.027318 | 0.0 | 3.52 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.06214 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 815503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815503 -408.599 -408.599 135.68656 -207.58806 210.2373 404.41046 -408.599 0 815600 -408.59977 -408.59977 -13.141035 -16.722444 -13.387581 -9.3130796 -408.59977 0 815700 -408.59977 -408.59977 0.23821828 0.18291796 0.26319232 0.26854457 -408.59977 0 815800 -408.59977 -408.59977 0.76884598 0.088395772 1.8640358 0.35410639 -408.59977 0 815900 -408.59977 -408.59977 0.1503414 0.41667791 0.075615291 -0.041268998 -408.59977 0 816000 -408.59977 -408.59977 4.7235992e-05 0.00024314937 -0.00021082147 0.00010938008 -408.59977 0 816076 -408.59977 -408.59977 2.5051713e-05 -3.2544396e-06 4.0051712e-05 3.8357866e-05 -408.59977 0 Loop time of 0.707368 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.599002352 -408.599771929 -408.599771929 Force two-norm initial, final = 0.44167 9.2792e-08 Force max component initial, final = 0.345936 3.4261e-08 Final line search alpha, max atom move = 1 3.4261e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59617 | 0.59617 | 0.59617 | 0.0 | 84.28 Neigh | 0.032948 | 0.032948 | 0.032948 | 0.0 | 4.66 Comm | 0.020181 | 0.020181 | 0.020181 | 0.0 | 2.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.05734 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 816076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816076 -408.57349 -408.57349 99.838004 -152.54853 148.78565 303.27689 -408.57349 0 816100 -408.57388 -408.57388 5.250821 -10.070887 12.263417 13.559934 -408.57388 0 816200 -408.57392 -408.57392 2.0505191 3.068956 1.3803302 1.7022712 -408.57392 0 816300 -408.57392 -408.57392 -0.065589939 -0.43321132 0.2578207 -0.021379194 -408.57392 0 816400 -408.57392 -408.57392 0.0054911472 0.27166607 -0.27104221 0.015849575 -408.57392 0 816500 -408.57392 -408.57392 -4.6665729e-05 -0.049206642 0.013271955 0.03579469 -408.57392 0 816600 -408.57392 -408.57392 9.526011e-06 4.3976069e-05 -3.7242744e-05 2.1844707e-05 -408.57392 0 816618 -408.57392 -408.57392 1.2614242e-06 -0.0004223111 0.00029678838 0.00012930699 -408.57392 0 Loop time of 0.621322 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.573488234 -408.573923002 -408.573923002 Force two-norm initial, final = 0.327213 4.59616e-07 Force max component initial, final = 0.259454 3.61361e-07 Final line search alpha, max atom move = 1 3.61361e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54014 | 0.54014 | 0.54014 | 0.0 | 86.93 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 2.15 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.73 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05018 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 816618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816618 -408.55778 -408.55778 62.545601 -88.149413 89.60697 186.17925 -408.55778 0 816700 -408.55794 -408.55794 -4.8854342 -1.005361 -3.6878536 -9.9630882 -408.55794 0 816800 -408.55795 -408.55795 -0.11302107 0.041744248 -0.73092058 0.35011313 -408.55795 0 816900 -408.55795 -408.55795 0.02744116 -0.07211774 0.1178309 0.03661032 -408.55795 0 817000 -408.55795 -408.55795 -0.00016837559 0.0053414936 0.0045996148 -0.010446235 -408.55795 0 817041 -408.55795 -408.55795 4.8455595e-06 1.3034627e-05 -3.9718031e-06 5.4738547e-06 -408.55795 0 Loop time of 0.482763 on 1 procs for 423 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 = -408.557783607 -408.55794617 -408.55794617 Force two-norm initial, final = 0.198375 1.98554e-08 Force max component initial, final = 0.159289 1.11534e-08 Final line search alpha, max atom move = 1 1.11534e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41776 | 0.41776 | 0.41776 | 0.0 | 86.53 Neigh | 0.012925 | 0.012925 | 0.012925 | 0.0 | 2.68 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 2.74 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.03839 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 817041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817041 -408.55318 -408.55318 19.003464 -24.623856 26.766427 54.867822 -408.55318 0 817100 -408.5532 -408.5532 -2.5117052 -6.7197864 -2.8079575 1.9926283 -408.5532 0 817200 -408.5532 -408.5532 -0.0058664736 0.015263478 -0.030153373 -0.0027095261 -408.5532 0 817256 -408.5532 -408.5532 -0.0051568119 -3.4258893e-06 -0.013209592 -0.0022574178 -408.5532 0 Loop time of 0.241885 on 1 procs for 215 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 = -408.553184779 -408.553199104 -408.553199104 Force two-norm initial, final = 0.0581781 1.39147e-05 Force max component initial, final = 0.0469457 1.13024e-05 Final line search alpha, max atom move = 1 1.13024e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21193 | 0.21193 | 0.21193 | 0.0 | 87.62 Neigh | 0.0032415 | 0.0032415 | 0.0032415 | 0.0 | 1.34 Comm | 0.0065448 | 0.0065448 | 0.0065448 | 0.0 | 2.71 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.08 Other | | 0.01994 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 817256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817256 -408.56098 -408.56098 -31.796236 32.983216 -36.300536 -92.071387 -408.56098 0 817300 -408.56101 -408.56101 -1.2774989 -0.94723174 -0.62223862 -2.2630264 -408.56101 0 817400 -408.56101 -408.56101 0.3356537 0.41880485 0.29007957 0.29807669 -408.56101 0 817500 -408.56101 -408.56101 0.0003819068 -0.0041621098 -0.0026735865 0.0079814167 -408.56101 0 817504 -408.56101 -408.56101 0.00048021663 0.0062601372 0.00039040724 -0.0052098946 -408.56101 0 Loop time of 0.305194 on 1 procs for 248 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 = -408.56097804 -408.561010936 -408.561010936 Force two-norm initial, final = 0.091694 7.07053e-06 Force max component initial, final = 0.0787788 5.35606e-06 Final line search alpha, max atom move = 1 5.35606e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25518 | 0.25518 | 0.25518 | 0.0 | 83.61 Neigh | 0.016124 | 0.016124 | 0.016124 | 0.0 | 5.28 Comm | 0.0087981 | 0.0087981 | 0.0087981 | 0.0 | 2.88 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.08 Other | | 0.02479 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817504 -408.5788 -408.5788 -67.976783 99.195906 -96.777017 -206.34924 -408.5788 0 817600 -408.579 -408.579 3.0565664 2.9325435 4.2724038 1.964752 -408.579 0 817700 -408.579 -408.579 0.56746445 -0.085615958 0.26034988 1.5276594 -408.579 0 817791 -408.579 -408.579 -0.044332684 -0.046960387 -0.0092678405 -0.076769823 -408.579 0 Loop time of 0.339419 on 1 procs for 287 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.578796633 -408.578998163 -408.578998163 Force two-norm initial, final = 0.219366 7.82615e-05 Force max component initial, final = 0.176554 6.56874e-05 Final line search alpha, max atom move = 1 6.56874e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28341 | 0.28341 | 0.28341 | 0.0 | 83.50 Neigh | 0.019844 | 0.019844 | 0.019844 | 0.0 | 5.85 Comm | 0.0097227 | 0.0097227 | 0.0097227 | 0.0 | 2.86 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.08 Other | | 0.02613 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 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 : 817791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817791 -408.6065 -408.6065 -104.9526 158.09913 -155.08463 -317.87229 -408.6065 0 817800 -408.60684 -408.60684 24.483226 11.602104 78.359472 -16.511897 -408.60684 0 817900 -408.60698 -408.60698 1.3724445 0.97248428 2.4468515 0.6979978 -408.60698 0 818000 -408.60699 -408.60699 -0.014659451 0.3306278 -0.29787862 -0.076727538 -408.60699 0 818100 -408.60699 -408.60699 -0.07615689 -0.4296867 -0.4065797 0.60779573 -408.60699 0 818200 -408.60699 -408.60699 0.011975857 -0.013930363 0.20571655 -0.15585862 -408.60699 0 818246 -408.60699 -408.60699 0.0059069872 0.010414215 0.0058292586 0.0014774882 -408.60699 0 Loop time of 0.535181 on 1 procs for 455 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.60649982 -408.606986545 -408.606986545 Force two-norm initial, final = 0.341746 1.08571e-05 Force max component initial, final = 0.271958 8.90799e-06 Final line search alpha, max atom move = 1 8.90799e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45715 | 0.45715 | 0.45715 | 0.0 | 85.42 Neigh | 0.019967 | 0.019967 | 0.019967 | 0.0 | 3.73 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 2.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.08 Other | | 0.04276 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 818246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818246 -408.64239 -408.64239 -134.74755 209.64284 -209.12384 -404.76164 -408.64239 0 818300 -408.64316 -408.64316 7.6197556 24.522049 -28.212007 26.549224 -408.64316 0 818400 -408.6432 -408.6432 -1.4643455 -2.3483271 -0.66130655 -1.3834029 -408.6432 0 818500 -408.6432 -408.6432 -0.30760167 -0.052755852 -0.51996151 -0.35008764 -408.6432 0 818600 -408.6432 -408.6432 -0.030997162 -0.032031571 -0.04486584 -0.016094075 -408.6432 0 818700 -408.6432 -408.6432 0.078415702 0.067999848 0.085275381 0.081971877 -408.6432 0 818800 -408.6432 -408.6432 0.00011248441 0.00010815609 7.3546718e-05 0.00015575043 -408.6432 0 818900 -408.6432 -408.6432 -2.5965928e-07 8.1466216e-09 -2.0593958e-07 -5.8118489e-07 -408.6432 0 818969 -408.6432 -408.6432 -2.448296e-09 -3.3544524e-09 2.4176316e-09 -6.4080672e-09 -408.6432 0 Loop time of 0.877128 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.642392193 -408.643196879 -408.643196879 Force two-norm initial, final = 0.442075 1.17144e-11 Force max component initial, final = 0.346267 5.48246e-12 Final line search alpha, max atom move = 1 5.48246e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74106 | 0.74106 | 0.74106 | 0.0 | 84.49 Neigh | 0.03954 | 0.03954 | 0.03954 | 0.0 | 4.51 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 2.85 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.08 Other | | 0.07066 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 818969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818969 -408.68295 -408.68295 -148.95672 263.63684 -255.58437 -454.92263 -408.68295 0 819000 -408.68389 -408.68389 -28.174061 -41.352033 23.457066 -66.627217 -408.68389 0 819100 -408.68398 -408.68398 -1.4114407 -3.1796374 -7.4849949 6.4303103 -408.68398 0 819200 -408.68399 -408.68399 -1.0668503 -0.83296615 -0.67182673 -1.695758 -408.68399 0 819300 -408.68399 -408.68399 -0.95255278 -0.70769128 -0.12934995 -2.0206171 -408.68399 0 819347 -408.68399 -408.68399 0.076597533 0.10530251 0.10045715 0.024032938 -408.68399 0 Loop time of 0.484457 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.682946279 -408.683986955 -408.683986955 Force two-norm initial, final = 0.514387 0.000143525 Force max component initial, final = 0.389135 9.00417e-05 Final line search alpha, max atom move = 1 9.00417e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38852 | 0.38852 | 0.38852 | 0.0 | 80.20 Neigh | 0.04403 | 0.04403 | 0.04403 | 0.0 | 9.09 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 3.01 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.08 Other | | 0.03687 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 819347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819347 -408.72491 -408.72491 -153.07062 298.48854 -296.27687 -461.42353 -408.72491 0 819400 -408.72598 -408.72598 -52.793339 -24.372433 -64.535593 -69.471992 -408.72598 0 819500 -408.72601 -408.72601 -0.35183283 0.7882487 1.4338223 -3.2775694 -408.72601 0 819600 -408.72601 -408.72601 -0.31343197 0.43875095 -1.2872317 -0.091815185 -408.72601 0 819700 -408.72601 -408.72601 0.072640528 -0.88404051 0.2190805 0.8828816 -408.72601 0 819800 -408.72601 -408.72601 0.037893276 0.020871431 0.054009982 0.038798414 -408.72601 0 819838 -408.72601 -408.72601 0.01398748 0.01156516 0.015504152 0.014893128 -408.72601 0 Loop time of 0.569266 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.724912875 -408.726006909 -408.726006909 Force two-norm initial, final = 0.547836 2.14245e-05 Force max component initial, final = 0.394649 1.32613e-05 Final line search alpha, max atom move = 1 1.32613e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48568 | 0.48568 | 0.48568 | 0.0 | 85.32 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 3.93 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 2.81 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.08 Other | | 0.04473 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819838 -408.76184 -408.76184 -131.53978 329.16015 -321.26682 -402.51268 -408.76184 0 819900 -408.7627 -408.7627 -1.7058144 -2.0612514 -1.0068977 -2.0492941 -408.7627 0 820000 -408.76272 -408.76272 -0.064554141 -0.11758459 -0.082929879 0.0068520454 -408.76272 0 820100 -408.76272 -408.76272 -0.13429899 -0.28915036 -0.22178691 0.10804031 -408.76272 0 820200 -408.76272 -408.76272 -0.059728992 -0.1568104 -0.012958567 -0.0094180093 -408.76272 0 820300 -408.76272 -408.76272 -0.032480444 -0.047145146 -0.062095069 0.011798884 -408.76272 0 820400 -408.76272 -408.76272 -0.0020001368 -0.0026300651 -0.00036708279 -0.0030032626 -408.76272 0 820500 -408.76272 -408.76272 0.0017818637 0.0019298625 0.002055485 0.0013602436 -408.76272 0 820593 -408.76272 -408.76272 -3.0992331e-06 -1.6925818e-06 -6.0744016e-06 -1.5307159e-06 -408.76272 0 Loop time of 0.879881 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.761841672 -408.76271782 -408.76271782 Force two-norm initial, final = 0.533728 2.51524e-08 Force max component initial, final = 0.344221 5.32416e-09 Final line search alpha, max atom move = 1 5.32416e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75349 | 0.75349 | 0.75349 | 0.0 | 85.64 Neigh | 0.029662 | 0.029662 | 0.029662 | 0.0 | 3.37 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.79 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.07127 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 820593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820593 -408.78711 -408.78711 -87.088925 342.30763 -329.00353 -274.57088 -408.78711 0 820600 -408.78747 -408.78747 -23.049039 -45.829165 -8.4584332 -14.85952 -408.78747 0 820700 -408.78758 -408.78758 -2.589178 -0.98830153 -0.64466314 -6.1345695 -408.78758 0 820800 -408.78758 -408.78758 -0.66391331 -0.84878452 -0.90896635 -0.23398906 -408.78758 0 820900 -408.78758 -408.78758 0.025868596 -0.12916265 -0.16756854 0.37433698 -408.78758 0 821000 -408.78758 -408.78758 0.0097651425 0.010765116 0.00029648807 0.018233824 -408.78758 0 821100 -408.78758 -408.78758 7.4378166e-06 -0.00010121496 0.00020045097 -7.6922563e-05 -408.78758 0 821200 -408.78758 -408.78758 -1.3624433e-07 -1.4290238e-07 -1.4475347e-07 -1.2107713e-07 -408.78758 0 821300 -408.78758 -408.78758 -1.9391323e-09 -1.9642389e-09 -3.0310515e-09 -8.2210645e-10 -408.78758 0 821366 -408.78758 -408.78758 2.2782734e-09 3.1772665e-09 1.7079258e-09 1.9496279e-09 -408.78758 0 Loop time of 0.858111 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.78711449 -408.787578464 -408.787578464 Force two-norm initial, final = 0.474891 3.84049e-12 Force max component initial, final = 0.292705 2.71578e-12 Final line search alpha, max atom move = 1 2.71578e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7517 | 0.7517 | 0.7517 | 0.0 | 87.60 Neigh | 0.012014 | 0.012014 | 0.012014 | 0.0 | 1.40 Comm | 0.023163 | 0.023163 | 0.023163 | 0.0 | 2.70 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.08 Other | | 0.07036 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 821366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821366 -408.79519 -408.79519 -27.326453 323.01149 -320.22947 -84.761378 -408.79519 0 821400 -408.7953 -408.7953 -0.98522789 -0.76266867 -1.2767407 -0.9162743 -408.7953 0 821500 -408.7953 -408.7953 0.29790295 -0.72660447 0.06807153 1.5522418 -408.7953 0 821600 -408.7953 -408.7953 0.75080378 1.2397649 -0.025655897 1.0383024 -408.7953 0 821700 -408.7953 -408.7953 0.11785747 0.37882596 0.44231358 -0.46756714 -408.7953 0 821800 -408.7953 -408.7953 -0.0095908609 -0.1050931 0.017772334 0.058548182 -408.7953 0 821900 -408.7953 -408.7953 1.3682013e-05 1.4978603e-07 0.00010109493 -6.0198675e-05 -408.7953 0 822000 -408.7953 -408.7953 -5.4108704e-07 -7.0169646e-07 -2.2023107e-07 -7.0133361e-07 -408.7953 0 822100 -408.7953 -408.7953 -3.5245204e-10 -2.1282309e-10 1.8605011e-09 -2.7050341e-09 -408.7953 0 822123 -408.7953 -408.7953 -1.8568295e-09 -5.1242572e-09 -5.100368e-09 4.6541368e-09 -408.7953 0 Loop time of 0.822383 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.79518838 -408.795302121 -408.795302121 Force two-norm initial, final = 0.396242 7.73078e-12 Force max component initial, final = 0.276187 4.38004e-12 Final line search alpha, max atom move = 1 4.38004e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72817 | 0.72817 | 0.72817 | 0.0 | 88.54 Neigh | 0.0036051 | 0.0036051 | 0.0036051 | 0.0 | 0.44 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 2.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06785 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 822123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822123 -408.77938 -408.77938 59.019732 291.05624 -288.1828 174.18575 -408.77938 0 822200 -408.77958 -408.77958 -1.1887075 -1.8541887 -3.6456205 1.9336868 -408.77958 0 822300 -408.77958 -408.77958 0.47373622 0.23570948 0.64964947 0.53584969 -408.77958 0 822400 -408.77958 -408.77958 0.19618641 -0.068125471 0.26039319 0.39629152 -408.77958 0 822442 -408.77958 -408.77958 -0.065425442 -0.10296499 -0.026436227 -0.066875107 -408.77958 0 Loop time of 0.380438 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.779376853 -408.779581351 -408.779581351 Force two-norm initial, final = 0.383459 0.000113567 Force max component initial, final = 0.248859 8.80215e-05 Final line search alpha, max atom move = 1 8.80215e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32381 | 0.32381 | 0.32381 | 0.0 | 85.12 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 3.75 Comm | 0.010829 | 0.010829 | 0.010829 | 0.0 | 2.85 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.08 Other | | 0.03117 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 822442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822442 -408.73739 -408.73739 154.37253 234.12404 -238.54504 467.53859 -408.73739 0 822500 -408.73842 -408.73842 4.2741794 -2.2200713 -1.9208648 16.963474 -408.73842 0 822600 -408.73845 -408.73845 0.17168568 0.96011553 0.26680586 -0.71186435 -408.73845 0 822700 -408.73845 -408.73845 0.36375218 0.20136283 0.2371836 0.65271011 -408.73845 0 822787 -408.73845 -408.73845 0.0079884095 0.042263069 0.00012498306 -0.018422824 -408.73845 0 Loop time of 0.389747 on 1 procs for 345 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 = -408.737392334 -408.738451435 -408.738451435 Force two-norm initial, final = 0.50726 4.05401e-05 Force max component initial, final = 0.399772 3.61374e-05 Final line search alpha, max atom move = 1 3.61374e-05 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33047 | 0.33047 | 0.33047 | 0.0 | 84.79 Neigh | 0.017238 | 0.017238 | 0.017238 | 0.0 | 4.42 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 2.82 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.08 Other | | 0.03069 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 822787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822787 -408.67126 -408.67126 245.30591 160.43485 -178.13585 753.61874 -408.67126 0 822800 -408.67342 -408.67342 46.349782 66.228519 43.438807 29.382019 -408.67342 0 822900 -408.67389 -408.67389 -3.9518453 -17.721131 7.8663954 -2.0008004 -408.67389 0 823000 -408.67389 -408.67389 -1.2350156 -0.8387182 -1.3890646 -1.4772641 -408.67389 0 823100 -408.67389 -408.67389 0.0017582586 -0.0034133859 0.0074419939 0.0012461679 -408.67389 0 823200 -408.67389 -408.67389 9.0124931e-06 0.00045107171 -2.889046e-06 -0.00042114518 -408.67389 0 823300 -408.67389 -408.67389 5.2493868e-08 5.3206153e-08 7.2723157e-08 3.1552293e-08 -408.67389 0 823400 -408.67389 -408.67389 9.6962026e-11 -4.1676186e-10 -5.8832029e-09 6.5908508e-09 -408.67389 0 Loop time of 0.733723 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.671264334 -408.673886728 -408.673886728 Force two-norm initial, final = 0.70598 7.79489e-12 Force max component initial, final = 0.64446 5.63519e-12 Final line search alpha, max atom move = 1 5.63519e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62141 | 0.62141 | 0.62141 | 0.0 | 84.69 Neigh | 0.031368 | 0.031368 | 0.031368 | 0.0 | 4.28 Comm | 0.020835 | 0.020835 | 0.020835 | 0.0 | 2.84 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.08 Other | | 0.0594 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 823400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823400 -408.58606 -408.58606 323.20456 82.990479 -115.06918 1001.6924 -408.58606 0 823500 -408.59031 -408.59031 -11.843527 -27.586754 -5.0892171 -2.8546099 -408.59031 0 823600 -408.59035 -408.59035 2.1345408 2.5852271 2.5605969 1.2577984 -408.59035 0 823700 -408.59035 -408.59035 -0.41326994 -0.19086182 -0.68245807 -0.36648994 -408.59035 0 823800 -408.59035 -408.59035 0.0010845892 -0.49105577 0.62572465 -0.13141511 -408.59035 0 823900 -408.59035 -408.59035 0.0023810484 0.00077700831 0.0061694161 0.00019672095 -408.59035 0 824000 -408.59035 -408.59035 0.03814125 0.03740107 0.034982656 0.042040024 -408.59035 0 824100 -408.59035 -408.59035 0.0023385034 -0.0011962567 0.0080820583 0.00012970863 -408.59035 0 824200 -408.59035 -408.59035 1.7864538e-07 7.3245394e-06 3.4483772e-07 -7.133441e-06 -408.59035 0 824300 -408.59035 -408.59035 -4.8918599e-09 -4.0962583e-09 -3.7383304e-09 -6.840991e-09 -408.59035 0 824301 -408.59035 -408.59035 1.9487074e-09 4.026276e-09 4.5964862e-09 -2.7766401e-09 -408.59035 0 Loop time of 1.00357 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.58606394 -408.590348177 -408.590348177 Force two-norm initial, final = 0.905565 6.79501e-12 Force max component initial, final = 0.856759 3.93282e-12 Final line search alpha, max atom move = 1 3.93282e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86016 | 0.86016 | 0.86016 | 0.0 | 85.71 Neigh | 0.034333 | 0.034333 | 0.034333 | 0.0 | 3.42 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 2.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.08008 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 824301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824301 -408.48896 -408.48896 377.93127 11.256778 -57.96315 1180.5002 -408.48896 0 824400 -408.49494 -408.49494 13.310945 33.028402 -46.938633 53.843067 -408.49494 0 824500 -408.49499 -408.49499 0.12235657 0.095545256 0.31927267 -0.047748223 -408.49499 0 824600 -408.49499 -408.49499 -0.049786476 0.17010369 -0.15948399 -0.15997912 -408.49499 0 824700 -408.49499 -408.49499 -0.10123297 -0.51496897 0.030813187 0.18045686 -408.49499 0 824800 -408.49499 -408.49499 -0.020526889 -0.023566748 -0.019117865 -0.018896053 -408.49499 0 824900 -408.49499 -408.49499 -3.4766822e-06 -9.4334991e-06 -6.9393173e-06 5.9427697e-06 -408.49499 0 825000 -408.49499 -408.49499 7.7985394e-07 1.7352177e-07 1.2250966e-06 9.4094347e-07 -408.49499 0 825073 -408.49499 -408.49499 7.9860417e-09 -1.6385261e-09 1.1681197e-08 1.3915454e-08 -408.49499 0 Loop time of 1.01965 on 1 procs for 772 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 = -408.488964858 -408.494988294 -408.494988294 Force two-norm initial, final = 1.058 2.13981e-11 Force max component initial, final = 1.00995 1.19023e-11 Final line search alpha, max atom move = 1 1.19023e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86412 | 0.86412 | 0.86412 | 0.0 | 84.75 Neigh | 0.043613 | 0.043613 | 0.043613 | 0.0 | 4.28 Comm | 0.028446 | 0.028446 | 0.028446 | 0.0 | 2.79 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.08 Other | | 0.08246 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825073 -408.38715 -408.38715 410.03494 -45.886398 -11.526596 1287.5178 -408.38715 0 825100 -408.39355 -408.39355 61.703356 268.62646 31.064257 -114.58065 -408.39355 0 825200 -408.39404 -408.39404 -4.1270213 -1.1504756 -11.530608 0.30001942 -408.39404 0 825300 -408.39406 -408.39406 -0.97395665 -1.281449 -0.13811862 -1.5023023 -408.39406 0 825400 -408.39406 -408.39406 0.74508928 -0.4061654 2.2384055 0.40302769 -408.39406 0 825500 -408.39406 -408.39406 -0.22789925 0.3407543 -0.074855005 -0.94959706 -408.39406 0 825600 -408.39406 -408.39406 -0.039622516 -0.063716266 -0.024893908 -0.030257373 -408.39406 0 825700 -408.39406 -408.39406 -0.0035657554 -0.0034483402 -0.0048940932 -0.0023548328 -408.39406 0 825800 -408.39406 -408.39406 3.4904843e-05 -2.5692544e-06 7.4846117e-05 3.2437666e-05 -408.39406 0 825900 -408.39406 -408.39406 2.614632e-09 1.8422007e-08 -2.2288915e-08 1.1710804e-08 -408.39406 0 825933 -408.39406 -408.39406 1.4990318e-08 7.4639255e-09 2.4200519e-08 1.330651e-08 -408.39406 0 Loop time of 1.03718 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.387149167 -408.394059805 -408.394059805 Force two-norm initial, final = 1.15173 2.46224e-11 Force max component initial, final = 1.10184 2.07177e-11 Final line search alpha, max atom move = 1 2.07177e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87053 | 0.87053 | 0.87053 | 0.0 | 83.93 Neigh | 0.05201 | 0.05201 | 0.05201 | 0.0 | 5.01 Comm | 0.029795 | 0.029795 | 0.029795 | 0.0 | 2.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.08 Other | | 0.08383 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 825933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825933 -408.28722 -408.28722 413.79745 -83.664537 25.03473 1300.0222 -408.28722 0 826000 -408.29401 -408.29401 2.7139355 36.870971 -8.6109006 -20.118264 -408.29401 0 826100 -408.29416 -408.29416 -0.56164761 -2.6549822 1.3736068 -0.40356745 -408.29416 0 826200 -408.29417 -408.29417 -0.21904102 -0.22449864 -0.20107489 -0.23154952 -408.29417 0 826300 -408.29417 -408.29417 0.044215362 -0.0052731212 -0.18111219 0.3190314 -408.29417 0 826400 -408.29417 -408.29417 9.6555821e-05 -0.0010887459 0.001277508 0.00010090541 -408.29417 0 826424 -408.29417 -408.29417 0.00034580121 0.00037604653 0.00027622497 0.00038513213 -408.29417 0 Loop time of 0.586136 on 1 procs for 491 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 = -408.287216624 -408.294167219 -408.294167219 Force two-norm initial, final = 1.16415 5.18814e-07 Force max component initial, final = 1.11292 3.29642e-07 Final line search alpha, max atom move = 1 3.29642e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47971 | 0.47971 | 0.47971 | 0.0 | 81.84 Neigh | 0.043837 | 0.043837 | 0.043837 | 0.0 | 7.48 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 2.93 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.04486 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 826424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826424 -408.19413 -408.19413 393.73294 -112.0523 43.234513 1250.0166 -408.19413 0 826500 -408.20038 -408.20038 -4.6427588 31.51707 -73.740136 28.294789 -408.20038 0 Loop time of 0.138181 on 1 procs for 76 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.194129548 -408.200375754 -408.200375754 Force two-norm initial, final = 1.12107 0.0736024 Force max component initial, final = 1.0705 0.0631671 Final line search alpha, max atom move = 1.43995e-06 9.09578e-08 Iterations, force evaluations = 76 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09627 | 0.09627 | 0.09627 | 0.0 | 69.67 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 20.25 Comm | 0.0047538 | 0.0047538 | 0.0047538 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.06 Other | | 0.009086 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 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 : 826500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826500 -408.21947 -408.21947 -80.607139 8.6989078 -33.482559 -217.03777 -408.21947 0 826600 -408.21972 -408.21972 0.061441942 -1.4977607 0.40015478 1.2819318 -408.21972 0 826700 -408.21972 -408.21972 -0.099644992 1.3520824 0.12622895 -1.7772463 -408.21972 0 826800 -408.21972 -408.21972 -0.04512044 -0.012197201 -0.028238098 -0.094926021 -408.21972 0 826900 -408.21972 -408.21972 0.0018935155 -0.0079344898 0.0043525182 0.009262518 -408.21972 0 827000 -408.21972 -408.21972 -5.3328333e-07 -4.3119053e-07 -4.7533738e-07 -6.9332207e-07 -408.21972 0 827100 -408.21972 -408.21972 -6.0312977e-09 -4.403581e-09 -1.0028421e-08 -3.6618913e-09 -408.21972 0 827119 -408.21972 -408.21972 -5.9056738e-11 7.7816974e-10 1.62855e-09 -2.58389e-09 -408.21972 0 Loop time of 0.738277 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.219474073 -408.219723762 -408.219723762 Force two-norm initial, final = 0.197033 3.48491e-12 Force max component initial, final = 0.185936 2.21366e-12 Final line search alpha, max atom move = 1 2.21366e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63771 | 0.63771 | 0.63771 | 0.0 | 86.38 Neigh | 0.017687 | 0.017687 | 0.017687 | 0.0 | 2.40 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 2.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.06161 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 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 : 827119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827119 -408.13058 -408.13058 356.13927 -126.79009 61.212378 1133.9955 -408.13058 0 827200 -408.13575 -408.13575 -19.399981 -65.325746 11.289393 -4.1635891 -408.13575 0 827300 -408.13577 -408.13577 0.24333278 0.39467748 0.34618512 -0.010864254 -408.13577 0 827400 -408.13577 -408.13577 0.1813635 -0.23591526 0.22568178 0.55432397 -408.13577 0 827500 -408.13577 -408.13577 0.09582656 0.20557689 0.17195298 -0.090050188 -408.13577 0 827600 -408.13577 -408.13577 8.2526251e-05 -0.00082909292 8.495193e-05 0.00099171974 -408.13577 0 827676 -408.13577 -408.13577 1.2823395e-07 -2.002357e-07 4.3370113e-07 1.5123643e-07 -408.13577 0 Loop time of 0.67328 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.130581241 -408.135772574 -408.135772574 Force two-norm initial, final = 1.01933 1.37993e-09 Force max component initial, final = 0.97142 3.7163e-10 Final line search alpha, max atom move = 1 3.7163e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56907 | 0.56907 | 0.56907 | 0.0 | 84.52 Neigh | 0.028118 | 0.028118 | 0.028118 | 0.0 | 4.18 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.08 Other | | 0.05573 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 827676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827676 -408.0579 -408.0579 317.24132 -120.53091 63.228807 1009.0261 -408.0579 0 827700 -408.06146 -408.06146 6.7320017 -132.75509 32.573284 120.37781 -408.06146 0 827771 -408.06193 -408.06193 -26.104924 -39.024468 5.2599563 -44.550261 -408.06193 0 Loop time of 0.167909 on 1 procs for 95 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.057897308 -408.061927162 -408.061927162 Force two-norm initial, final = 0.907599 0.0512249 Force max component initial, final = 0.864658 0.038172 Final line search alpha, max atom move = 3.8147e-06 1.45615e-07 Iterations, force evaluations = 95 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11354 | 0.11354 | 0.11354 | 0.0 | 67.62 Neigh | 0.037198 | 0.037198 | 0.037198 | 0.0 | 22.15 Comm | 0.006201 | 0.006201 | 0.006201 | 0.0 | 3.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.07 Other | | 0.01084 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 827771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827771 -407.99586 -407.99586 248.99238 -146.64253 66.688316 826.93134 -407.99586 0 827800 -407.99874 -407.99874 -12.504768 32.861081 -16.892682 -53.482701 -407.99874 0 827900 -407.99911 -407.99911 15.347803 29.254718 2.0252484 14.763441 -407.99911 0 828000 -407.99912 -407.99912 0.41768167 -3.2579442 2.1657697 2.3452195 -407.99912 0 828100 -407.99912 -407.99912 0.41683257 0.24559879 1.1266673 -0.12176835 -407.99912 0 828200 -407.99912 -407.99912 0.17353754 -0.056161794 0.40582227 0.17095214 -407.99912 0 828300 -407.99912 -407.99912 0.014084709 0.0099719351 -0.0041726142 0.036454807 -407.99912 0 828400 -407.99912 -407.99912 0.0097821594 0.012507556 0.015904154 0.0009347682 -407.99912 0 828500 -407.99912 -407.99912 -5.0881846e-05 -2.7245698e-05 -3.5565067e-05 -8.9834772e-05 -407.99912 0 828600 -407.99912 -407.99912 1.0736267e-07 1.2220214e-07 4.417664e-07 -2.4188053e-07 -407.99912 0 828666 -407.99912 -407.99912 8.044459e-09 5.9979973e-09 9.6014788e-09 8.5339009e-09 -407.99912 0 Loop time of 1.06207 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.995855876 -407.999123867 -407.999123867 Force two-norm initial, final = 0.752906 1.23827e-11 Force max component initial, final = 0.708847 8.232e-12 Final line search alpha, max atom move = 1 8.232e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88814 | 0.88814 | 0.88814 | 0.0 | 83.62 Neigh | 0.053939 | 0.053939 | 0.053939 | 0.0 | 5.08 Comm | 0.031746 | 0.031746 | 0.031746 | 0.0 | 2.99 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.08719 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 828666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828666 -407.94764 -407.94764 216.12989 -93.340423 50.230024 691.50008 -407.94764 0 828700 -407.94939 -407.94939 -103.9828 -71.014276 -97.680909 -143.25321 -407.94939 0 828800 -407.94955 -407.94955 16.788404 23.690955 17.393193 9.2810627 -407.94955 0 828900 -407.94956 -407.94956 0.60138419 0.84091673 0.39844855 0.56478728 -407.94956 0 829000 -407.94956 -407.94956 0.22631888 0.25869501 0.31319668 0.10706496 -407.94956 0 829100 -407.94956 -407.94956 0.0009935072 0.095380076 0.08140288 -0.17380243 -407.94956 0 829140 -407.94956 -407.94956 0.0013352536 0.0066689663 0.0012541156 -0.0039173211 -407.94956 0 Loop time of 0.601322 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.94763676 -407.94955783 -407.94955783 Force two-norm initial, final = 0.622924 7.69239e-06 Force max component initial, final = 0.592909 5.71994e-06 Final line search alpha, max atom move = 1 5.71994e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49138 | 0.49138 | 0.49138 | 0.0 | 81.72 Neigh | 0.041017 | 0.041017 | 0.041017 | 0.0 | 6.82 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.08 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.08 Other | | 0.04986 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829140 -407.91152 -407.91152 161.68494 -71.18478 39.097693 517.14191 -407.91152 0 829200 -407.91257 -407.91257 -5.8980735 24.482458 -28.192711 -13.983968 -407.91257 0 829300 -407.9126 -407.9126 0.33973918 0.74640786 -0.44507748 0.71788715 -407.9126 0 829400 -407.9126 -407.9126 0.0041485526 0.26744817 -0.57830539 0.32330288 -407.9126 0 829500 -407.9126 -407.9126 0.031662321 -0.36497494 0.38551171 0.074450194 -407.9126 0 829528 -407.9126 -407.9126 0.0033347352 0.0235402 0.028057975 -0.041593969 -407.9126 0 Loop time of 0.463242 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 = -407.911518689 -407.91259835 -407.91259835 Force two-norm initial, final = 0.465953 6.88938e-05 Force max component initial, final = 0.443509 3.56702e-05 Final line search alpha, max atom move = 1 3.56702e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 83.66 Neigh | 0.02381 | 0.02381 | 0.02381 | 0.0 | 5.14 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.94 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03777 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 829528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829528 -407.88715 -407.88715 110.6776 -44.778447 31.723264 345.08799 -407.88715 0 829600 -407.88762 -407.88762 -2.2381785 -7.209782 -5.5635672 6.0588138 -407.88762 0 829700 -407.88763 -407.88763 -0.55651864 -1.2330064 2.2783807 -2.7149302 -407.88763 0 829800 -407.88763 -407.88763 -0.056595545 -0.50835168 0.29128276 0.047282281 -407.88763 0 829900 -407.88763 -407.88763 -0.00035934148 -0.030332266 0.039015587 -0.0097613458 -407.88763 0 830000 -407.88763 -407.88763 0.00021307691 0.0012300134 0.00074677514 -0.0013375578 -407.88763 0 830100 -407.88763 -407.88763 1.6819502e-05 1.3966993e-05 9.6913551e-06 2.6800156e-05 -407.88763 0 830157 -407.88763 -407.88763 1.4229901e-07 -4.6961146e-06 3.0553083e-06 2.0677033e-06 -407.88763 0 Loop time of 0.77132 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.887152397 -407.887628654 -407.887628654 Force two-norm initial, final = 0.310669 5.3433e-09 Force max component initial, final = 0.296003 4.02879e-09 Final line search alpha, max atom move = 1 4.02879e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65323 | 0.65323 | 0.65323 | 0.0 | 84.69 Neigh | 0.028295 | 0.028295 | 0.028295 | 0.0 | 3.67 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 2.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.08 Other | | 0.06624 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 830157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830157 -407.87605 -407.87605 50.037169 -21.957243 12.053867 160.01488 -407.87605 0 830200 -407.87615 -407.87615 -7.1582961 -17.562329 -9.4846914 5.5721319 -407.87615 0 830300 -407.87615 -407.87615 0.11405796 0.78937052 -0.028885731 -0.41831092 -407.87615 0 830400 -407.87615 -407.87615 -0.047841425 -0.16755498 0.11380871 -0.089778003 -407.87615 0 830500 -407.87615 -407.87615 0.032730032 0.039588086 0.014398142 0.044203868 -407.87615 0 830600 -407.87615 -407.87615 0.00021627106 9.8536258e-05 0.00013419993 0.00041607698 -407.87615 0 830700 -407.87615 -407.87615 7.9732279e-08 2.4777412e-07 -3.1031244e-08 2.2453956e-08 -407.87615 0 830777 -407.87615 -407.87615 1.1945685e-08 1.541847e-08 7.1088463e-09 1.330974e-08 -407.87615 0 Loop time of 0.79571 on 1 procs for 620 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 = -407.876048449 -407.876153588 -407.876153588 Force two-norm initial, final = 0.144115 1.90842e-11 Force max component initial, final = 0.137271 1.32279e-11 Final line search alpha, max atom move = 1 1.32279e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6926 | 0.6926 | 0.6926 | 0.0 | 87.04 Neigh | 0.011745 | 0.011745 | 0.011745 | 0.0 | 1.48 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 2.77 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.08 Other | | 0.06856 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 830777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830777 -407.87737 -407.87737 -5.2331677 3.1334176 -2.0126868 -16.820234 -407.87737 0 830800 -407.87738 -407.87738 -1.3987864 -2.9218516 -0.33600487 -0.93850283 -407.87738 0 830900 -407.87738 -407.87738 0.00011297737 -0.10879501 0.14433119 -0.035197253 -407.87738 0 831000 -407.87738 -407.87738 -1.039765e-05 -1.176084e-05 -1.1078395e-05 -8.3537147e-06 -407.87738 0 831100 -407.87738 -407.87738 -1.794894e-08 -1.2709795e-09 -4.1386388e-08 -1.1189452e-08 -407.87738 0 831200 -407.87738 -407.87738 8.043723e-10 8.590474e-10 -1.2611872e-09 2.8152567e-09 -407.87738 0 831257 -407.87738 -407.87738 7.0243397e-11 1.9665373e-09 6.0274256e-10 -2.3585497e-09 -407.87738 0 Loop time of 0.937167 on 1 procs for 480 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 = -407.877374851 -407.877376042 -407.877376042 Force two-norm initial, final = 0.0153238 3.06731e-12 Force max component initial, final = 0.0144302 2.02343e-12 Final line search alpha, max atom move = 1 2.02343e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82065 | 0.82065 | 0.82065 | 0.0 | 87.57 Neigh | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.14 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 2.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.05 Other | | 0.08787 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 831257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831257 -407.89057 -407.89057 -56.021941 27.680777 -15.621867 -180.12473 -407.89057 0 831300 -407.89128 -407.89128 4.6678068 10.007103 -12.973771 16.970089 -407.89128 0 831400 -407.89129 -407.89129 0.19435776 -0.092928864 0.45184059 0.22416157 -407.89129 0 831500 -407.89129 -407.89129 0.061857902 0.008377952 0.13884825 0.0383475 -407.89129 0 831600 -407.89129 -407.89129 0.4229967 0.59030033 0.16381086 0.51487889 -407.89129 0 831700 -407.89129 -407.89129 -0.0062539051 -0.017276184 -0.0090471204 0.0075615895 -407.89129 0 831800 -407.89129 -407.89129 -0.00013005508 -0.00013693334 -0.00018200234 -7.1229546e-05 -407.89129 0 831821 -407.89129 -407.89129 3.6428566e-05 -0.00012617674 0.00028499599 -4.9533551e-05 -407.89129 0 Loop time of 0.673622 on 1 procs for 564 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 = -407.890569862 -407.891294949 -407.891294949 Force two-norm initial, final = 0.1633 3.0071e-07 Force max component initial, final = 0.15453 2.44486e-07 Final line search alpha, max atom move = 1 2.44486e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56116 | 0.56116 | 0.56116 | 0.0 | 83.30 Neigh | 0.01964 | 0.01964 | 0.01964 | 0.0 | 2.92 Comm | 0.018549 | 0.018549 | 0.018549 | 0.0 | 2.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.08 Other | | 0.07362 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 831821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831821 -407.9174 -407.9174 -112.78115 50.340243 -28.705004 -359.97869 -407.9174 0 831900 -407.91794 -407.91794 -9.2224142 -2.8642321 -27.913543 3.1105325 -407.91794 0 832000 -407.91795 -407.91795 -1.5368405 -3.1880054 0.85661508 -2.2791312 -407.91795 0 832100 -407.91795 -407.91795 -0.94533023 -0.79046258 4.7065406e-05 -2.0455752 -407.91795 0 832200 -407.91795 -407.91795 -0.0047856725 0.05480423 -0.081597044 0.012435797 -407.91795 0 832300 -407.91795 -407.91795 -0.0011772769 -0.014897784 0.0039398121 0.0074261412 -407.91795 0 832400 -407.91795 -407.91795 -4.6442093e-06 0.00016804665 -8.3312036e-05 -9.8667239e-05 -407.91795 0 832500 -407.91795 -407.91795 -4.7669319e-08 7.8525988e-07 -1.3549992e-06 4.2673136e-07 -407.91795 0 832600 -407.91795 -407.91795 -6.5746596e-09 -2.1004096e-09 -1.2211813e-08 -5.4117564e-09 -407.91795 0 832607 -407.91795 -407.91795 4.5756958e-10 1.1840914e-09 2.4456433e-09 -2.2570259e-09 -407.91795 0 Loop time of 1.16727 on 1 procs for 786 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.917395776 -407.91794745 -407.91794745 Force two-norm initial, final = 0.324414 1.04053e-11 Force max component initial, final = 0.308807 2.90656e-12 Final line search alpha, max atom move = 1 2.90656e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99826 | 0.99826 | 0.99826 | 0.0 | 85.52 Neigh | 0.033226 | 0.033226 | 0.033226 | 0.0 | 2.85 Comm | 0.029885 | 0.029885 | 0.029885 | 0.0 | 2.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.1049 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 832607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832607 -407.95653 -407.95653 -166.54847 67.318499 -40.823682 -526.14022 -407.95653 0 832700 -407.95771 -407.95771 -1.3530808 -1.3542201 0.40355581 -3.1085781 -407.95771 0 832800 -407.95771 -407.95771 -0.54354796 -0.92467074 -0.98767899 0.28170586 -407.95771 0 832900 -407.95771 -407.95771 -1.0831744 -2.6617689 0.33532726 -0.92308151 -407.95771 0 833000 -407.95771 -407.95771 0.16935145 0.17849061 0.24521205 0.084351682 -407.95771 0 833056 -407.95771 -407.95771 0.0011024705 0.019188138 -0.0070967961 -0.0087839304 -407.95771 0 Loop time of 0.915423 on 1 procs for 449 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 = -407.956526536 -407.957714727 -407.957714727 Force two-norm initial, final = 0.473318 2.13346e-05 Force max component initial, final = 0.451292 1.64543e-05 Final line search alpha, max atom move = 1 1.64543e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75946 | 0.75946 | 0.75946 | 0.0 | 82.96 Neigh | 0.027818 | 0.027818 | 0.027818 | 0.0 | 3.04 Comm | 0.044937 | 0.044937 | 0.044937 | 0.0 | 4.91 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.05 Other | | 0.08263 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 833056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833056 -408.00767 -408.00767 -212.84924 88.760875 -50.394114 -676.91448 -408.00767 0 833059 -408.00819 -408.00819 58.075196 92.341872 57.522399 24.361316 -408.00819 0 Loop time of 0.0350859 on 1 procs for 3 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.007671894 -408.008185716 -408.008185716 Force two-norm initial, final = 0.60938 0.187481 Force max component initial, final = 0.580511 0.0791659 Final line search alpha, max atom move = 2.40931e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029442 | 0.029442 | 0.029442 | 0.0 | 83.91 Neigh | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 4.11 Comm | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.003133 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833059 -408.06546 -408.06546 -188.01783 180.19402 0.71408655 -744.96158 -408.06546 0 833100 -408.07438 -408.07438 -49.089158 -19.692359 42.84187 -170.41699 -408.07438 0 833171 -408.07486 -408.07486 79.908833 92.408437 58.547078 88.770985 -408.07486 0 Loop time of 0.190555 on 1 procs for 112 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.06545965 -408.074858961 -408.074858961 Force two-norm initial, final = 0.743062 0.120898 Force max component initial, final = 0.638741 0.0791968 Final line search alpha, max atom move = 4.70913e-07 3.72948e-08 Iterations, force evaluations = 112 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13281 | 0.13281 | 0.13281 | 0.0 | 69.69 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 19.97 Comm | 0.0067029 | 0.0067029 | 0.0067029 | 0.0 | 3.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.06 Other | | 0.01285 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833171 -408.14629 -408.14629 -217.27063 197.37401 -1.5929531 -847.59294 -408.14629 0 833200 -408.15004 -408.15004 7.1039344 20.479704 2.7180216 -1.8859222 -408.15004 0 833300 -408.15125 -408.15125 -19.665444 -11.850419 -16.487003 -30.65891 -408.15125 0 833400 -408.15126 -408.15126 -0.56781093 0.6859703 0.81466582 -3.2040689 -408.15126 0 833500 -408.15126 -408.15126 0.17432181 0.079554558 0.011456894 0.43195398 -408.15126 0 833600 -408.15126 -408.15126 0.075506211 0.064689618 0.34510709 -0.18327808 -408.15126 0 833700 -408.15126 -408.15126 0.21150316 0.038016956 0.32917686 0.26731565 -408.15126 0 833800 -408.15126 -408.15126 -0.01814635 -0.11687352 0.025979895 0.036454572 -408.15126 0 833900 -408.15126 -408.15126 0.015750739 -0.0028210115 0.007491381 0.042581848 -408.15126 0 834000 -408.15126 -408.15126 0.00011821656 5.0521568e-05 8.933582e-05 0.00021479231 -408.15126 0 834005 -408.15126 -408.15126 4.3287114e-06 1.3078021e-05 1.996566e-05 -2.0057547e-05 -408.15126 0 Loop time of 1.31241 on 1 procs for 834 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 = -408.146294976 -408.151264203 -408.151264203 Force two-norm initial, final = 0.781189 7.36454e-08 Force max component initial, final = 0.726468 1.71935e-08 Final line search alpha, max atom move = 1 1.71935e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 86.47 Neigh | 0.048644 | 0.048644 | 0.048644 | 0.0 | 3.71 Comm | 0.032107 | 0.032107 | 0.032107 | 0.0 | 2.45 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.08 Other | | 0.09549 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 834005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834005 -408.23145 -408.23145 -326.68098 107.99003 -56.895344 -1031.1376 -408.23145 0 834100 -408.23714 -408.23714 7.9604326 10.844961 8.3515421 4.6847952 -408.23714 0 834200 -408.2372 -408.2372 -5.7124162 -1.9006266 -8.7519878 -6.4846341 -408.2372 0 834300 -408.2372 -408.2372 1.8054889 3.1176428 0.43744235 1.8613814 -408.2372 0 834400 -408.2372 -408.2372 0.056832148 -0.26765653 -0.057450579 0.49560355 -408.2372 0 834500 -408.2372 -408.2372 0.030229866 0.056431644 0.047938398 -0.013680443 -408.2372 0 834600 -408.2372 -408.2372 -0.00019110095 -7.4378534e-05 -0.0003941058 -0.00010481851 -408.2372 0 834700 -408.2372 -408.2372 2.0520056e-05 3.8781628e-06 3.2858127e-05 2.4823877e-05 -408.2372 0 834800 -408.2372 -408.2372 -5.4448222e-09 -1.4718096e-08 -1.7569473e-08 1.5953102e-08 -408.2372 0 834815 -408.2372 -408.2372 -2.9587916e-09 -7.8827057e-09 -9.7507014e-09 8.7570324e-09 -408.2372 0 Loop time of 1.29693 on 1 procs for 810 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 = -408.231446698 -408.237203812 -408.237203812 Force two-norm initial, final = 0.926357 3.59636e-11 Force max component initial, final = 0.883549 8.35266e-12 Final line search alpha, max atom move = 1 8.35266e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 84.93 Neigh | 0.067243 | 0.067243 | 0.067243 | 0.0 | 5.18 Comm | 0.029441 | 0.029441 | 0.029441 | 0.0 | 2.27 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.07 Other | | 0.09776 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 834815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834815 -408.32418 -408.32418 -348.2193 97.259557 -46.48349 -1095.434 -408.32418 0 834900 -408.33034 -408.33034 5.0597282 -30.069499 43.099124 2.1495586 -408.33034 0 835000 -408.33049 -408.33049 0.42714455 -0.42829153 -0.24963652 1.9593617 -408.33049 0 835100 -408.3305 -408.3305 0.30588121 0.42387792 0.27399238 0.21977332 -408.3305 0 835200 -408.3305 -408.3305 0.0016882882 0.0039564319 -0.0055928869 0.0067013198 -408.3305 0 835203 -408.3305 -408.3305 -0.0012781904 -0.0075278977 -0.0051111963 0.0088045229 -408.3305 0 Loop time of 0.500082 on 1 procs for 388 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 = -408.324181668 -408.330495378 -408.330495378 Force two-norm initial, final = 0.98277 2.14889e-05 Force max component initial, final = 0.938323 7.543e-06 Final line search alpha, max atom move = 1 7.543e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38621 | 0.38621 | 0.38621 | 0.0 | 77.23 Neigh | 0.060671 | 0.060671 | 0.060671 | 0.0 | 12.13 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 3.22 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.07 Other | | 0.03668 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 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 : 835203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835203 -408.42116 -408.42116 -356.76906 73.630203 -26.452687 -1117.4847 -408.42116 0 835300 -408.42755 -408.42755 44.618707 72.28269 29.221461 32.35197 -408.42755 0 835400 -408.4276 -408.4276 -0.59685864 -0.27987825 -1.7071311 0.19643341 -408.4276 0 835500 -408.4276 -408.4276 0.71361293 1.5553265 0.73862254 -0.15311024 -408.4276 0 835600 -408.4276 -408.4276 0.5857646 0.92651824 0.86298899 -0.032213437 -408.4276 0 835700 -408.4276 -408.4276 0.19419989 0.18651953 0.2869564 0.10912374 -408.4276 0 835800 -408.4276 -408.4276 0.083933638 0.081557386 0.17607315 -0.0058296245 -408.4276 0 835900 -408.4276 -408.4276 0.043952919 0.073091124 0.031544974 0.027222661 -408.4276 0 836000 -408.4276 -408.4276 -2.1448851e-05 -4.3412539e-05 -0.00011803995 9.7105933e-05 -408.4276 0 836100 -408.4276 -408.4276 5.822966e-08 4.8445923e-08 6.8383643e-08 5.7859414e-08 -408.4276 0 836200 -408.4276 -408.4276 -3.7960205e-09 -5.5159136e-09 -6.0125187e-09 1.4037083e-10 -408.4276 0 836234 -408.4276 -408.4276 8.4615903e-10 3.3006628e-10 1.9603015e-09 2.4810928e-10 -408.4276 0 Loop time of 1.21087 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.421162318 -408.427598242 -408.427598242 Force two-norm initial, final = 1.00085 2.13687e-12 Force max component initial, final = 0.956875 1.67803e-12 Final line search alpha, max atom move = 1 1.67803e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 84.98 Neigh | 0.049264 | 0.049264 | 0.049264 | 0.0 | 4.07 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.85 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.09 Other | | 0.09686 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 836234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836234 -408.5176 -408.5176 -348.54519 35.2044 4.8466776 -1085.6867 -408.5176 0 836300 -408.52321 -408.52321 30.685841 18.906314 16.930116 56.221092 -408.52321 0 836400 -408.52333 -408.52333 -4.5612234 -5.6073386 -12.10397 4.0276382 -408.52333 0 836500 -408.52334 -408.52334 -0.1272998 -0.56635943 0.22338434 -0.038924317 -408.52334 0 836600 -408.52334 -408.52334 0.1690959 0.75741457 0.53493147 -0.78505835 -408.52334 0 836700 -408.52334 -408.52334 0.0003062644 0.00041535202 1.6029811e-05 0.00048741138 -408.52334 0 836800 -408.52334 -408.52334 4.5980913e-05 -6.2484372e-06 -1.2179244e-06 0.0001454091 -408.52334 0 836900 -408.52334 -408.52334 2.9437819e-07 2.5047423e-07 3.5690152e-07 2.7575882e-07 -408.52334 0 837000 -408.52334 -408.52334 -1.0040857e-09 -4.5173807e-09 5.8787933e-09 -4.3736697e-09 -408.52334 0 837014 -408.52334 -408.52334 -6.0081286e-11 6.2275432e-09 -6.0332125e-10 -5.8044658e-09 -408.52334 0 Loop time of 0.889528 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.517598215 -408.523335983 -408.523335983 Force two-norm initial, final = 0.971059 1.02336e-11 Force max component initial, final = 0.929328 5.32785e-12 Final line search alpha, max atom move = 1 5.32785e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74128 | 0.74128 | 0.74128 | 0.0 | 83.33 Neigh | 0.053338 | 0.053338 | 0.053338 | 0.0 | 6.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 2.94 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.08 Other | | 0.06787 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837014 -408.6065 -408.6065 -316.59337 -17.704909 48.451288 -980.52649 -408.6065 0 837100 -408.6112 -408.6112 -9.5091964 -12.400063 -37.531262 21.403736 -408.6112 0 837200 -408.61124 -408.61124 -2.9814847 -2.9490375 -3.1278447 -2.867572 -408.61124 0 837300 -408.61124 -408.61124 -0.21273323 -0.12470658 -0.43011063 -0.083382487 -408.61124 0 837400 -408.61124 -408.61124 0.26907499 0.28066884 0.41438554 0.1121706 -408.61124 0 837500 -408.61124 -408.61124 -0.019566417 -0.016084385 -0.037542052 -0.0050728148 -408.61124 0 837600 -408.61124 -408.61124 -0.0014992389 -0.0014376968 -0.0043386935 0.0012786736 -408.61124 0 837700 -408.61124 -408.61124 -4.9809811e-06 -9.8341497e-06 -2.1152209e-05 1.6043416e-05 -408.61124 0 837800 -408.61124 -408.61124 8.5447242e-09 -5.5080984e-08 5.1218252e-08 2.9496905e-08 -408.61124 0 837887 -408.61124 -408.61124 1.4991006e-08 5.3776435e-08 -2.2682604e-08 1.3879188e-08 -408.61124 0 Loop time of 0.975892 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.606502344 -408.611243718 -408.611243718 Force two-norm initial, final = 0.878414 5.18549e-11 Force max component initial, final = 0.839045 4.59967e-11 Final line search alpha, max atom move = 1 4.59967e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82811 | 0.82811 | 0.82811 | 0.0 | 84.86 Neigh | 0.043666 | 0.043666 | 0.043666 | 0.0 | 4.47 Comm | 0.027787 | 0.027787 | 0.027787 | 0.0 | 2.85 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.07535 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 837887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837887 -408.68167 -408.68167 -265.73202 -84.568851 96.745563 -809.37277 -408.68167 0 837900 -408.68436 -408.68436 10.072042 56.523206 10.134141 -36.44122 -408.68436 0 838000 -408.68491 -408.68491 -11.423085 -9.6497514 -15.563172 -9.0563326 -408.68491 0 838100 -408.68492 -408.68492 1.0858426 2.4304253 0.8382127 -0.011110062 -408.68492 0 838200 -408.68492 -408.68492 0.1369455 -0.19882342 0.06420977 0.54545014 -408.68492 0 838300 -408.68492 -408.68492 -0.021134759 0.031205736 -0.015080946 -0.079529067 -408.68492 0 838400 -408.68492 -408.68492 0.024872805 0.018578293 0.030208552 0.02583157 -408.68492 0 838500 -408.68492 -408.68492 -0.0016842537 -0.0010236591 -0.0019609749 -0.0020681272 -408.68492 0 838508 -408.68492 -408.68492 0.0031616138 0.012769282 -0.00099214617 -0.0022922942 -408.68492 0 Loop time of 0.724559 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.68167465 -408.684921447 -408.684921447 Force two-norm initial, final = 0.732884 1.15119e-05 Force max component initial, final = 0.692396 1.09204e-05 Final line search alpha, max atom move = 1 1.09204e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59949 | 0.59949 | 0.59949 | 0.0 | 82.74 Neigh | 0.0471 | 0.0471 | 0.0471 | 0.0 | 6.50 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 2.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.08 Other | | 0.05577 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 838508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838508 -408.73542 -408.73542 -187.72232 -155.24159 163.76188 -571.68725 -408.73542 0 838600 -408.73704 -408.73704 -2.6313064 -2.6730918 -2.4557425 -2.7650849 -408.73704 0 838700 -408.73706 -408.73706 0.19159275 -0.76513841 1.5448917 -0.20497506 -408.73706 0 838800 -408.73706 -408.73706 -0.67193364 0.30750261 -2.3317094 0.0084058549 -408.73706 0 838900 -408.73706 -408.73706 0.27969608 0.51030515 0.10116034 0.22762276 -408.73706 0 839000 -408.73706 -408.73706 -0.011392879 -0.015401296 -0.0086397306 -0.01013761 -408.73706 0 839051 -408.73706 -408.73706 6.8166369e-06 0.00086604851 -0.00068776379 -0.00015783481 -408.73706 0 Loop time of 0.630458 on 1 procs for 543 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 = -408.735419033 -408.737057734 -408.737057734 Force two-norm initial, final = 0.547436 9.61592e-07 Force max component initial, final = 0.488955 7.40625e-07 Final line search alpha, max atom move = 1 7.40625e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5336 | 0.5336 | 0.5336 | 0.0 | 84.64 Neigh | 0.028543 | 0.028543 | 0.028543 | 0.0 | 4.53 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.88 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.04962 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 839051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839051 -408.76299 -408.76299 -93.688985 -218.001 225.3898 -288.45576 -408.76299 0 839100 -408.76344 -408.76344 6.251814 5.1143726 6.9571757 6.6838938 -408.76344 0 839200 -408.76346 -408.76346 -1.9063098 -2.4293375 0.12201017 -3.4116022 -408.76346 0 839300 -408.76346 -408.76346 -0.82089611 -0.88378955 -0.72512791 -0.85377088 -408.76346 0 839400 -408.76346 -408.76346 0.62025181 -0.013138391 0.97614098 0.89775283 -408.76346 0 839500 -408.76346 -408.76346 -0.0072796614 -0.012262233 0.00086074217 -0.010437493 -408.76346 0 839600 -408.76346 -408.76346 -0.0021633117 -0.0030720616 -0.0024359482 -0.00098192524 -408.76346 0 839632 -408.76346 -408.76346 -0.014845667 -0.021547511 -0.0066261886 -0.016363301 -408.76346 0 Loop time of 0.652819 on 1 procs for 581 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 = -408.76299167 -408.76345686 -408.76345686 Force two-norm initial, final = 0.373134 2.4277e-05 Force max component initial, final = 0.246675 1.84277e-05 Final line search alpha, max atom move = 1 1.84277e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56048 | 0.56048 | 0.56048 | 0.0 | 85.86 Neigh | 0.02142 | 0.02142 | 0.02142 | 0.0 | 3.28 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 2.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05199 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 839632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839632 -408.76747 -408.76747 -19.680083 -287.24026 270.30319 -42.103172 -408.76747 0 839635 -408.76753 -408.76753 -1.3893142 4.1515843 -13.171591 4.8520645 -408.76753 0 Loop time of 0.0247688 on 1 procs for 3 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.767473623 -408.767532045 -408.767532045 Force two-norm initial, final = 0.339293 0.0148175 Force max component initial, final = 0.245618 0.0112599 Final line search alpha, max atom move = 3.05176e-05 3.43626e-07 Iterations, force evaluations = 3 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020676 | 0.020676 | 0.020676 | 0.0 | 83.47 Neigh | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 5.62 Comm | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001959 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839635 -408.74856 -408.74856 67.336805 -307.83926 294.16819 215.68149 -408.74856 0 839638 -408.74858 -408.74858 33.773398 -283.49973 230.92073 153.89919 -408.74858 0 Loop time of 0.0286031 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.748559705 -408.748582613 -408.748582613 Force two-norm initial, final = 0.411022 0.342686 Force max component initial, final = 0.263229 0.242432 Final line search alpha, max atom move = 7.86757e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025277 | 0.025277 | 0.025277 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002503 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839638 -408.71294 -408.71294 163.83974 -622.64185 557.90465 556.25644 -408.71294 0 839700 -408.71471 -408.71471 7.5974748 -7.3592039 22.255464 7.8961639 -408.71471 0 839800 -408.71473 -408.71473 5.3261414 6.9118755 5.9360165 3.1305322 -408.71473 0 839900 -408.71473 -408.71473 -0.014226281 -0.050858268 0.041781732 -0.033602308 -408.71473 0 840000 -408.71473 -408.71473 -0.17292822 -0.0076501826 -0.27202433 -0.23911016 -408.71473 0 840100 -408.71473 -408.71473 -0.0026618295 -0.0028611156 -0.0024337816 -0.0026905914 -408.71473 0 840200 -408.71473 -408.71473 5.3490787e-06 -0.00017792391 0.00012411467 6.985648e-05 -408.71473 0 840300 -408.71473 -408.71473 5.1613741e-06 6.9188952e-06 3.6826598e-06 4.8825673e-06 -408.71473 0 840400 -408.71473 -408.71473 6.8086911e-08 4.7371978e-08 -5.1938215e-07 6.7627091e-07 -408.71473 0 840415 -408.71473 -408.71473 -5.7065068e-10 3.39344e-09 -1.3443131e-10 -4.9709607e-09 -408.71473 0 Loop time of 0.852706 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.712944014 -408.714734244 -408.714734244 Force two-norm initial, final = 0.872553 8.85963e-12 Force max component initial, final = 0.532424 4.25003e-12 Final line search alpha, max atom move = 1 4.25003e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73317 | 0.73317 | 0.73317 | 0.0 | 85.98 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 3.21 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.79 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.08 Other | | 0.0675 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840415 -408.67136 -408.67136 159.18771 -321.85412 310.12797 489.28928 -408.67136 0 840500 -408.67254 -408.67254 -2.4090212 -13.795547 -0.89573714 7.4642205 -408.67254 0 840600 -408.67254 -408.67254 0.94386786 0.53477229 2.623453 -0.3266217 -408.67254 0 840700 -408.67254 -408.67254 0.8140267 0.97113223 1.994876 -0.52392815 -408.67254 0 840800 -408.67254 -408.67254 -0.30163193 0.15284553 -0.16260278 -0.89513854 -408.67254 0 840900 -408.67254 -408.67254 -0.00055771294 -0.00080067016 -0.00036945657 -0.00050301209 -408.67254 0 841000 -408.67254 -408.67254 -1.6087013e-05 -0.00016822495 -1.2963703e-05 0.00013292761 -408.67254 0 841019 -408.67254 -408.67254 9.8412328e-05 -0.00013473075 0.00034131706 8.8650669e-05 -408.67254 0 Loop time of 0.69079 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 = -408.671363918 -408.672541281 -408.672541281 Force two-norm initial, final = 0.581754 3.24135e-07 Force max component initial, final = 0.418445 2.91876e-07 Final line search alpha, max atom move = 1 2.91876e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59318 | 0.59318 | 0.59318 | 0.0 | 85.87 Neigh | 0.020899 | 0.020899 | 0.020899 | 0.0 | 3.03 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 2.84 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.05645 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841019 -408.62713 -408.62713 167.44596 -293.20016 282.79062 512.74741 -408.62713 0 841100 -408.6284 -408.6284 -2.7355106 -0.30647375 -2.3731772 -5.526881 -408.6284 0 841200 -408.62841 -408.62841 -0.29726864 -0.76771094 -0.37395266 0.24985767 -408.62841 0 841300 -408.62841 -408.62841 -0.24646737 -0.052147193 -0.32632166 -0.36093325 -408.62841 0 841400 -408.62841 -408.62841 0.11913923 0.081124209 0.24460355 0.031689938 -408.62841 0 841500 -408.62841 -408.62841 0.30452026 0.30736368 -0.075894955 0.68209205 -408.62841 0 841600 -408.62841 -408.62841 0.0206362 0.0092576556 0.041831944 0.010819001 -408.62841 0 841700 -408.62841 -408.62841 0.0057802253 0.0081250346 -0.0058778922 0.015093533 -408.62841 0 841800 -408.62841 -408.62841 -6.4126985e-08 -5.0994101e-06 -4.7454857e-07 5.3815777e-06 -408.62841 0 841900 -408.62841 -408.62841 -4.8551914e-08 -4.007571e-08 -5.8818213e-08 -4.676182e-08 -408.62841 0 841959 -408.62841 -408.62841 -3.8375011e-08 -6.5309434e-08 -1.7567894e-08 -3.2247706e-08 -408.62841 0 Loop time of 1.03039 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.62713069 -408.628414378 -408.628414378 Force two-norm initial, final = 0.577117 6.61568e-11 Force max component initial, final = 0.438559 5.58823e-11 Final line search alpha, max atom move = 1 5.58823e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88943 | 0.88943 | 0.88943 | 0.0 | 86.32 Neigh | 0.029272 | 0.029272 | 0.029272 | 0.0 | 2.84 Comm | 0.028818 | 0.028818 | 0.028818 | 0.0 | 2.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.08179 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 841959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841959 -408.58535 -408.58535 161.74187 -251.11761 241.3063 495.03691 -408.58535 0 842000 -408.58645 -408.58645 28.02991 41.394099 11.760431 30.935199 -408.58645 0 842100 -408.58649 -408.58649 -1.5409308 -1.6075194 -1.2536902 -1.761583 -408.58649 0 842200 -408.5865 -408.5865 -0.11632268 -0.13551703 -0.11175125 -0.10169977 -408.5865 0 Loop time of 0.286755 on 1 procs for 241 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 = -408.585349668 -408.586495258 -408.586495258 Force two-norm initial, final = 0.534153 0.000201314 Force max component initial, final = 0.423467 0.000115965 Final line search alpha, max atom move = 1 0.000115965 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23358 | 0.23358 | 0.23358 | 0.0 | 81.45 Neigh | 0.02242 | 0.02242 | 0.02242 | 0.0 | 7.82 Comm | 0.0086222 | 0.0086222 | 0.0086222 | 0.0 | 3.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.07 Other | | 0.02189 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 842200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842200 -408.54977 -408.54977 140.29323 -194.72288 193.18948 422.4131 -408.54977 0 842300 -408.55059 -408.55059 -4.3415726 0.28626833 -4.5294609 -8.7815251 -408.55059 0 842400 -408.5506 -408.5506 -0.34685045 -0.29966622 -0.56931425 -0.17157088 -408.5506 0 842500 -408.5506 -408.5506 -1.6321988 -2.1644336 -2.2635793 -0.46858364 -408.5506 0 842600 -408.5506 -408.5506 -0.0059797939 -0.020373084 0.0055142079 -0.0030805052 -408.5506 0 842687 -408.5506 -408.5506 -0.00044984204 -0.0027185188 -0.0014992109 0.0028682036 -408.5506 0 Loop time of 0.55408 on 1 procs for 487 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 = -408.549770246 -408.55059585 -408.55059585 Force two-norm initial, final = 0.445081 3.63887e-06 Force max component initial, final = 0.361389 2.45365e-06 Final line search alpha, max atom move = 1 2.45365e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47215 | 0.47215 | 0.47215 | 0.0 | 85.21 Neigh | 0.021094 | 0.021094 | 0.021094 | 0.0 | 3.81 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 2.86 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.08 Other | | 0.04447 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 842687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842687 -408.52341 -408.52341 104.71235 -140.97907 138.77734 316.33879 -408.52341 0 842700 -408.52379 -408.52379 -6.7153551 -1.6708887 -15.400258 -3.074919 -408.52379 0 842800 -408.52387 -408.52387 -5.0307847 1.5371207 -3.4906769 -13.138798 -408.52387 0 842900 -408.52387 -408.52387 -0.0071931982 0.013111829 0.020358777 -0.055050201 -408.52387 0 843000 -408.52387 -408.52387 -0.045276338 -0.012840963 -0.065223253 -0.057764797 -408.52387 0 843100 -408.52387 -408.52387 0.0016363477 0.0015483684 0.0015335358 0.0018271389 -408.52387 0 843200 -408.52387 -408.52387 -3.3198176e-07 5.9122346e-05 -5.538994e-05 -4.7283519e-06 -408.52387 0 843300 -408.52387 -408.52387 -3.7376647e-08 8.4377869e-08 -7.9754236e-08 -1.1675357e-07 -408.52387 0 843400 -408.52387 -408.52387 4.6970539e-08 4.4800392e-08 6.5514839e-08 3.0596388e-08 -408.52387 0 843424 -408.52387 -408.52387 1.3236101e-08 2.3468167e-08 -2.2681929e-09 1.8508328e-08 -408.52387 0 Loop time of 0.817266 on 1 procs for 737 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 = -408.523413297 -408.523874055 -408.523874055 Force two-norm initial, final = 0.329861 2.58182e-11 Force max component initial, final = 0.27067 2.00842e-11 Final line search alpha, max atom move = 1 2.00842e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70998 | 0.70998 | 0.70998 | 0.0 | 86.87 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 2.18 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.78 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.06598 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 843424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843424 -408.50801 -408.50801 60.864575 -83.135107 78.698349 187.03048 -408.50801 0 843500 -408.50817 -408.50817 0.57168753 0.71131872 2.0234464 -1.0197025 -408.50817 0 843600 -408.50818 -408.50818 0.13715445 0.43584406 -0.075871171 0.05149047 -408.50818 0 843700 -408.50818 -408.50818 0.20202883 0.15490155 0.046449164 0.40473578 -408.50818 0 843800 -408.50818 -408.50818 0.0057700658 0.089044294 0.048539392 -0.12027349 -408.50818 0 843827 -408.50818 -408.50818 -0.034723307 -0.1286116 0.13406332 -0.10962164 -408.50818 0 Loop time of 0.44648 on 1 procs for 403 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.508011509 -408.508175387 -408.508175387 Force two-norm initial, final = 0.194073 0.000186712 Force max component initial, final = 0.160043 0.000114721 Final line search alpha, max atom move = 1 0.000114721 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38545 | 0.38545 | 0.38545 | 0.0 | 86.33 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 2.83 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 2.80 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.08 Other | | 0.03542 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 843827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843827 -408.50361 -408.50361 18.265047 -21.825084 23.354097 53.266129 -408.50361 0 843900 -408.50362 -408.50362 0.2718653 0.10958865 -0.95422869 1.6602359 -408.50362 0 844000 -408.50362 -408.50362 0.62905226 1.1320088 0.32009866 0.43504935 -408.50362 0 844100 -408.50362 -408.50362 0.0075388162 7.286752e-05 -0.019037097 0.041580678 -408.50362 0 844200 -408.50362 -408.50362 8.5821391e-05 8.9775337e-05 9.6468385e-05 7.1220452e-05 -408.50362 0 844300 -408.50362 -408.50362 -1.5346778e-08 -1.2162194e-07 -8.0434538e-09 8.3625061e-08 -408.50362 0 844400 -408.50362 -408.50362 -8.3730132e-10 2.3831856e-10 -1.4514705e-09 -1.298752e-09 -408.50362 0 844409 -408.50362 -408.50362 1.2123043e-09 7.3329199e-10 2.1604524e-09 7.431686e-10 -408.50362 0 Loop time of 0.613976 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.503606774 -408.503620148 -408.503620148 Force two-norm initial, final = 0.0549918 3.25597e-12 Force max component initial, final = 0.0455825 1.84882e-12 Final line search alpha, max atom move = 1 1.84882e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5443 | 0.5443 | 0.5443 | 0.0 | 88.65 Neigh | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.31 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.67 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.11 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.08 Other | | 0.05021 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 844409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844409 -408.51122 -408.51122 -29.833991 32.909224 -34.483869 -87.927329 -408.51122 0 844500 -408.51125 -408.51125 -1.9515223 -1.6103326 -4.0189549 -0.22527947 -408.51125 0 844600 -408.51125 -408.51125 -0.015562907 -0.5763046 0.67320906 -0.14359318 -408.51125 0 844700 -408.51125 -408.51125 0.12867225 -0.25826222 0.43662232 0.20765664 -408.51125 0 844800 -408.51125 -408.51125 -0.020369347 -0.016031331 -0.027267773 -0.017808936 -408.51125 0 844900 -408.51125 -408.51125 -1.5655235e-06 -2.1814458e-06 -1.4987091e-06 -1.0164157e-06 -408.51125 0 845000 -408.51125 -408.51125 7.2829046e-09 1.4466182e-09 7.6711474e-09 1.2730948e-08 -408.51125 0 845100 -408.51125 -408.51125 -1.9724727e-10 -2.2437982e-09 6.2541472e-09 -4.6020908e-09 -408.51125 0 845135 -408.51125 -408.51125 -3.7668699e-09 -5.0921051e-09 -1.4413141e-09 -4.7671905e-09 -408.51125 0 Loop time of 0.756468 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.511215085 -408.511249402 -408.511249402 Force two-norm initial, final = 0.0883986 6.42399e-12 Force max component initial, final = 0.075245 4.35741e-12 Final line search alpha, max atom move = 1 4.35741e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66501 | 0.66501 | 0.66501 | 0.0 | 87.91 Neigh | 0.0091169 | 0.0091169 | 0.0091169 | 0.0 | 1.21 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 2.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.08 Other | | 0.06076 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845135 -408.53026 -408.53026 -74.463031 94.495415 -91.361418 -226.52309 -408.53026 0 845200 -408.53048 -408.53048 3.46934 3.6238628 4.2843705 2.4997866 -408.53048 0 845300 -408.53048 -408.53048 -0.04558983 -0.68443156 0.12957335 0.41808873 -408.53048 0 845400 -408.53048 -408.53048 -0.0040180884 0.23188379 -0.01683414 -0.22710391 -408.53048 0 845500 -408.53048 -408.53048 0.15357383 0.30409536 0.22669858 -0.070072467 -408.53048 0 845600 -408.53048 -408.53048 0.0012373496 0.00075376749 0.0018296586 0.0011286228 -408.53048 0 845700 -408.53048 -408.53048 5.4246112e-06 -4.0900192e-06 4.970369e-06 1.5393484e-05 -408.53048 0 845710 -408.53048 -408.53048 -1.5333254e-05 6.6733979e-05 -5.3258359e-07 -0.00011220116 -408.53048 0 Loop time of 0.632439 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.530257836 -408.530484735 -408.530484735 Force two-norm initial, final = 0.231127 1.1272e-07 Force max component initial, final = 0.193845 9.60194e-08 Final line search alpha, max atom move = 1 9.60194e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54174 | 0.54174 | 0.54174 | 0.0 | 85.66 Neigh | 0.021846 | 0.021846 | 0.021846 | 0.0 | 3.45 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.05012 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 845710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845710 -408.55897 -408.55897 -109.26689 150.41843 -144.61416 -333.60494 -408.55897 0 845800 -408.55949 -408.55949 1.9854616 -0.97496135 2.3369829 4.5943631 -408.55949 0 845900 -408.5595 -408.5595 -0.31788846 -0.2572472 -0.2735804 -0.42283777 -408.5595 0 846000 -408.5595 -408.5595 -0.16360535 -0.20464966 -0.05617937 -0.22998702 -408.5595 0 846100 -408.5595 -408.5595 0.015090733 -0.59455345 -0.011727219 0.65155286 -408.5595 0 846200 -408.5595 -408.5595 -0.0021449186 0.00055328695 -0.0068296058 -0.00015843711 -408.5595 0 846300 -408.5595 -408.5595 -1.3277082e-07 1.8023077e-06 -4.5559202e-06 2.3553e-06 -408.5595 0 846354 -408.5595 -408.5595 3.7220821e-08 -1.0828195e-06 3.3580379e-07 8.5867818e-07 -408.5595 0 Loop time of 0.725306 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.558969748 -408.559498909 -408.559498909 Force two-norm initial, final = 0.347722 1.2317e-09 Force max component initial, final = 0.285462 9.26352e-10 Final line search alpha, max atom move = 1 9.26352e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6195 | 0.6195 | 0.6195 | 0.0 | 85.41 Neigh | 0.026056 | 0.026056 | 0.026056 | 0.0 | 3.59 Comm | 0.020888 | 0.020888 | 0.020888 | 0.0 | 2.88 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.08 Other | | 0.05816 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846354 -408.59615 -408.59615 -139.72963 200.42864 -193.14713 -426.47041 -408.59615 0 846400 -408.59716 -408.59716 48.18527 63.583521 45.746416 35.225872 -408.59716 0 846500 -408.59722 -408.59722 -2.7976251 -5.215107 -1.9281419 -1.2496266 -408.59722 0 846600 -408.59722 -408.59722 0.20305115 -0.18459958 0.23904163 0.55471141 -408.59722 0 846700 -408.59722 -408.59722 0.1759806 0.085852361 0.47513724 -0.033047804 -408.59722 0 846800 -408.59722 -408.59722 -0.048501215 -0.076108576 -0.059915651 -0.0094794192 -408.59722 0 846900 -408.59722 -408.59722 0.00048006087 0.00047582167 0.00034539208 0.00061896886 -408.59722 0 847000 -408.59722 -408.59722 -1.7677395e-06 4.6080689e-06 -4.4189613e-06 -5.4923261e-06 -408.59722 0 847100 -408.59722 -408.59722 2.1332214e-08 6.464885e-08 1.926598e-08 -1.9918189e-08 -408.59722 0 847172 -408.59722 -408.59722 7.5594878e-09 1.133109e-08 -8.5110369e-09 1.985841e-08 -408.59722 0 Loop time of 0.946058 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.596149381 -408.597222408 -408.597222408 Force two-norm initial, final = 0.449802 2.13579e-11 Force max component initial, final = 0.364892 1.69925e-11 Final line search alpha, max atom move = 1 1.69925e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79933 | 0.79933 | 0.79933 | 0.0 | 84.49 Neigh | 0.043077 | 0.043077 | 0.043077 | 0.0 | 4.55 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 2.90 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.07531 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847172 -408.63907 -408.63907 -157.66852 249.2808 -237.42809 -484.85826 -408.63907 0 847200 -408.64011 -408.64011 -4.0784155 10.933739 -16.37773 -6.7912557 -408.64011 0 847300 -408.64023 -408.64023 2.9532276 -0.047349167 7.3256049 1.5814272 -408.64023 0 847400 -408.64024 -408.64024 -0.55523219 -0.78744221 0.364968 -1.2432224 -408.64024 0 847500 -408.64024 -408.64024 -0.24777691 -0.75611993 0.17690502 -0.16411581 -408.64024 0 847600 -408.64024 -408.64024 -0.066553405 -0.067133609 -0.059169477 -0.07335713 -408.64024 0 847700 -408.64024 -408.64024 0.0017409308 0.00050793161 0.00099683976 0.0037180209 -408.64024 0 847800 -408.64024 -408.64024 -8.8512394e-05 -7.1583463e-05 -6.2655165e-05 -0.00013129855 -408.64024 0 847900 -408.64024 -408.64024 4.3821598e-07 7.1905622e-07 4.1939195e-07 1.7619976e-07 -408.64024 0 848000 -408.64024 -408.64024 -3.7013785e-10 -1.887505e-09 -1.3497135e-08 1.4274226e-08 -408.64024 0 Loop time of 0.959903 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.639073341 -408.640235987 -408.640235987 Force two-norm initial, final = 0.524494 2.49055e-11 Force max component initial, final = 0.4148 1.2213e-11 Final line search alpha, max atom move = 1 1.2213e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82891 | 0.82891 | 0.82891 | 0.0 | 86.35 Neigh | 0.024213 | 0.024213 | 0.024213 | 0.0 | 2.52 Comm | 0.026961 | 0.026961 | 0.026961 | 0.0 | 2.81 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.0788 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 848000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848000 -408.68414 -408.68414 -164.97583 281.45351 -275.26143 -501.11957 -408.68414 0 848100 -408.6854 -408.6854 8.4107153 10.245108 13.982443 1.0045945 -408.6854 0 848200 -408.6854 -408.6854 0.31520228 1.3187644 0.63407886 -1.0072364 -408.6854 0 848300 -408.6854 -408.6854 -0.10148575 -0.299725 -0.74767214 0.74293989 -408.6854 0 848400 -408.6854 -408.6854 0.00087521879 -0.014456704 0.05967086 -0.0425885 -408.6854 0 848500 -408.6854 -408.6854 -3.9209154e-05 -7.4396361e-05 -3.4607195e-05 -8.6239042e-06 -408.6854 0 848600 -408.6854 -408.6854 2.2401805e-06 2.7650876e-06 2.4654356e-06 1.4900182e-06 -408.6854 0 848700 -408.6854 -408.6854 -2.330629e-08 -4.348161e-08 -1.7078933e-08 -9.3583255e-09 -408.6854 0 848715 -408.6854 -408.6854 7.1161672e-09 1.134141e-08 7.7573556e-09 2.2497362e-09 -408.6854 0 Loop time of 0.836752 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.684140112 -408.685404356 -408.685404356 Force two-norm initial, final = 0.560927 1.25342e-11 Force max component initial, final = 0.428655 9.6974e-12 Final line search alpha, max atom move = 1 9.6974e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71609 | 0.71609 | 0.71609 | 0.0 | 85.58 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 3.35 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 2.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.09 Other | | 0.06808 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848715 -408.72533 -408.72533 -147.1877 310.35137 -298.37407 -453.54041 -408.72533 0 848719 -408.72549 -408.72549 54.560255 -122.80353 206.67416 79.810129 -408.72549 0 Loop time of 0.0299399 on 1 procs for 4 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.725330846 -408.725493674 -408.725493674 Force two-norm initial, final = 0.548356 0.24488 Force max component initial, final = 0.387904 0.176801 Final line search alpha, max atom move = 1.5176e-07 2.68313e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024381 | 0.024381 | 0.024381 | 0.0 | 81.43 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 7.11 Comm | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002456 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848719 -408.75422 -408.75422 -50.307086 182.10388 -86.113049 -246.91209 -408.75422 0 848800 -408.75702 -408.75702 12.166844 23.137824 -1.5145784 14.877285 -408.75702 0 848900 -408.75705 -408.75705 -1.0889389 -0.15421053 -2.5429752 -0.56963083 -408.75705 0 849000 -408.75705 -408.75705 -0.083713828 -0.044747997 -0.19212613 -0.014267358 -408.75705 0 849100 -408.75705 -408.75705 0.01954233 0.012331119 0.042104584 0.0041912862 -408.75705 0 849200 -408.75705 -408.75705 0.00014468899 -0.0015584448 0.0015539538 0.00043855801 -408.75705 0 849300 -408.75705 -408.75705 1.2874328e-07 3.3073509e-08 -8.0115853e-07 1.1543149e-06 -408.75705 0 849357 -408.75705 -408.75705 1.6427098e-07 1.7810839e-07 1.6060154e-07 1.54103e-07 -408.75705 0 Loop time of 0.736847 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.754219041 -408.757049756 -408.757049756 Force two-norm initial, final = 0.339155 2.59592e-10 Force max component initial, final = 0.211149 1.52277e-10 Final line search alpha, max atom move = 1 1.52277e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62613 | 0.62613 | 0.62613 | 0.0 | 84.97 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 3.78 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.94 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.08 Other | | 0.0605 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 849357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849357 -408.77129 -408.77129 -51.229127 304.3511 -298.08223 -159.95624 -408.77129 0 849400 -408.77148 -408.77148 -2.5792282 -6.5969636 3.7134573 -4.8541782 -408.77148 0 849500 -408.77148 -408.77148 0.48064339 -0.43601873 0.7689907 1.1089582 -408.77148 0 849600 -408.77148 -408.77148 0.14165595 0.13409102 0.2940846 -0.0032077769 -408.77148 0 849700 -408.77148 -408.77148 0.19395591 0.15478945 -0.036934022 0.46401229 -408.77148 0 849800 -408.77148 -408.77148 0.0014786125 0.0012286435 0.00113835 0.002068844 -408.77148 0 849900 -408.77148 -408.77148 8.412878e-06 4.9807114e-05 2.3521576e-05 -4.8090056e-05 -408.77148 0 850000 -408.77148 -408.77148 -6.725795e-08 -1.7620671e-07 5.650296e-09 -3.1217441e-08 -408.77148 0 850100 -408.77148 -408.77148 -5.6934444e-09 -4.5923279e-09 -6.1135526e-09 -6.3744529e-09 -408.77148 0 850172 -408.77148 -408.77148 -5.5354817e-09 -6.2628437e-09 -3.8305159e-09 -6.5130855e-09 -408.77148 0 Loop time of 0.910939 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.771286879 -408.77148243 -408.77148243 Force two-norm initial, final = 0.391453 8.81247e-12 Force max component initial, final = 0.260253 5.56965e-12 Final line search alpha, max atom move = 1 5.56965e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79204 | 0.79204 | 0.79204 | 0.0 | 86.95 Neigh | 0.016272 | 0.016272 | 0.016272 | 0.0 | 1.79 Comm | 0.02567 | 0.02567 | 0.02567 | 0.0 | 2.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.08 Other | | 0.07603 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 850172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850172 -408.76301 -408.76301 32.950465 275.09082 -266.33053 90.091106 -408.76301 0 850200 -408.7631 -408.7631 0.99944827 -2.0951462 4.8191553 0.27433566 -408.7631 0 850300 -408.7631 -408.7631 -0.19784099 -0.43656295 -0.27616134 0.1192013 -408.7631 0 850400 -408.7631 -408.7631 -0.00017626067 -0.0016288879 0.00046462857 0.00063547734 -408.7631 0 850415 -408.7631 -408.7631 0.0063312359 2.5537411e-05 0.0034067997 0.015561371 -408.7631 0 Loop time of 0.267619 on 1 procs for 243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.763009154 -408.763100482 -408.763100482 Force two-norm initial, final = 0.33721 1.36977e-05 Force max component initial, final = 0.235224 1.33059e-05 Final line search alpha, max atom move = 1 1.33059e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23386 | 0.23386 | 0.23386 | 0.0 | 87.39 Neigh | 0.003706 | 0.003706 | 0.003706 | 0.0 | 1.38 Comm | 0.0075264 | 0.0075264 | 0.0075264 | 0.0 | 2.81 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.08 Other | | 0.02224 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850415 -408.72895 -408.72895 125.89294 218.37413 -220.11726 379.42196 -408.72895 0 850500 -408.72965 -408.72965 1.344893 1.1418464 0.89770289 1.9951299 -408.72965 0 850600 -408.72965 -408.72965 -1.4451816 -1.2605699 -0.31421162 -2.7607634 -408.72965 0 850700 -408.72965 -408.72965 0.57904677 0.57552043 0.67544217 0.48617771 -408.72965 0 850800 -408.72965 -408.72965 -0.00052640046 -0.0074140117 -0.00064843614 0.0064832465 -408.72965 0 850900 -408.72965 -408.72965 8.0160004e-05 0.00016500359 0.00010595991 -3.0483487e-05 -408.72965 0 851000 -408.72965 -408.72965 1.0299338e-06 2.6868577e-06 -3.6686609e-06 4.0716047e-06 -408.72965 0 851065 -408.72965 -408.72965 -1.2921369e-07 -7.3063005e-08 -3.395656e-07 2.4987521e-08 -408.72965 0 Loop time of 0.685738 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.728946729 -408.729650383 -408.729650383 Force two-norm initial, final = 0.431146 6.47665e-10 Force max component initial, final = 0.324442 2.90449e-10 Final line search alpha, max atom move = 1 2.90449e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58823 | 0.58823 | 0.58823 | 0.0 | 85.78 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 3.41 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 2.85 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.05388 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 851065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851065 -408.67021 -408.67021 217.45363 146.61288 -162.19623 667.94425 -408.67021 0 851100 -408.67216 -408.67216 -4.1126712 1.6687876 -7.6449923 -6.3618088 -408.67216 0 851200 -408.67227 -408.67227 2.8309589 0.41609706 -3.3080697 11.384849 -408.67227 0 851300 -408.67227 -408.67227 2.9840868 -2.23688 -2.9434417 14.132582 -408.67227 0 851400 -408.67228 -408.67228 0.024394184 0.17780022 0.34008268 -0.44470035 -408.67228 0 851500 -408.67228 -408.67228 0.00020424724 -0.00091845859 0.00096630509 0.00056489522 -408.67228 0 851600 -408.67228 -408.67228 1.2556522e-06 1.745389e-06 1.112345e-06 9.0922269e-07 -408.67228 0 851700 -408.67228 -408.67228 4.499012e-10 3.6006371e-10 -2.1312269e-09 3.1208668e-09 -408.67228 0 851732 -408.67228 -408.67228 1.3102994e-08 9.0044165e-09 1.8216584e-08 1.208798e-08 -408.67228 0 Loop time of 0.690497 on 1 procs for 667 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 = -408.670208586 -408.672276322 -408.672276322 Force two-norm initial, final = 0.627216 2.05442e-11 Force max component initial, final = 0.57121 1.55834e-11 Final line search alpha, max atom move = 1 1.55834e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59512 | 0.59512 | 0.59512 | 0.0 | 86.19 Neigh | 0.021685 | 0.021685 | 0.021685 | 0.0 | 3.14 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 2.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.05347 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 851732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851732 -408.59108 -408.59108 299.27917 72.134012 -99.094933 924.79844 -408.59108 0 851800 -408.59488 -408.59488 10.462393 10.277652 9.2063903 11.903137 -408.59488 0 851900 -408.59491 -408.59491 0.87919019 1.8805727 0.96440223 -0.20740435 -408.59491 0 852000 -408.59491 -408.59491 0.2663001 -0.39169547 1.2043894 -0.013793613 -408.59491 0 852100 -408.59491 -408.59491 -0.26255939 0.91191647 -3.3831069 1.6835123 -408.59491 0 852200 -408.59491 -408.59491 0.092449453 0.15233405 0.020894234 0.10412008 -408.59491 0 852300 -408.59491 -408.59491 0.0042757546 0.0046757698 0.0056616181 0.0024898757 -408.59491 0 852301 -408.59491 -408.59491 -0.00062629187 0.00053243762 -0.001173585 -0.0012377283 -408.59491 0 Loop time of 0.614582 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.591082947 -408.594914244 -408.594914244 Force two-norm initial, final = 0.835105 2.77009e-06 Force max component initial, final = 0.790996 1.05844e-06 Final line search alpha, max atom move = 1 1.05844e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52181 | 0.52181 | 0.52181 | 0.0 | 84.90 Neigh | 0.026219 | 0.026219 | 0.026219 | 0.0 | 4.27 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 2.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.04812 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852301 -408.49903 -408.49903 356.95763 1.1959676 -45.710014 1115.3869 -408.49903 0 852400 -408.50442 -408.50442 5.0497047 16.398129 -19.609917 18.360902 -408.50442 0 852500 -408.50444 -408.50444 -2.461266 -1.2513946 -3.9571988 -2.1752045 -408.50444 0 852600 -408.50444 -408.50444 0.52242807 0.95429376 1.2981815 -0.6851911 -408.50444 0 852700 -408.50444 -408.50444 0.068036235 0.046717622 0.065905309 0.091485774 -408.50444 0 852800 -408.50444 -408.50444 -0.057461262 -0.069113907 -0.02487929 -0.07839059 -408.50444 0 852900 -408.50444 -408.50444 -0.0024692125 0.0005234924 -0.0012442613 -0.0066868685 -408.50444 0 852933 -408.50444 -408.50444 -5.0615532e-05 0.00015785761 7.9161472e-05 -0.00038886568 -408.50444 0 Loop time of 0.684336 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.499032497 -408.504440134 -408.504440134 Force two-norm initial, final = 0.999309 8.3895e-07 Force max component initial, final = 0.954231 3.32608e-07 Final line search alpha, max atom move = 1 3.32608e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56976 | 0.56976 | 0.56976 | 0.0 | 83.26 Neigh | 0.041218 | 0.041218 | 0.041218 | 0.0 | 6.02 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 3.00 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.05212 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852933 -408.40075 -408.40075 393.40482 -54.71706 -0.57763087 1235.5091 -408.40075 0 853000 -408.40706 -408.40706 -78.364186 -99.208103 -27.96261 -107.92185 -408.40706 0 853100 -408.40715 -408.40715 7.4483927 2.6569645 13.445719 6.2424945 -408.40715 0 853200 -408.40715 -408.40715 -0.61118195 -2.1219881 -0.18015322 0.46859542 -408.40715 0 853300 -408.40715 -408.40715 -0.10244125 -0.11839885 -0.26290752 0.073982636 -408.40715 0 853400 -408.40715 -408.40715 -0.094772298 -0.075041019 -0.020124102 -0.18915177 -408.40715 0 853500 -408.40715 -408.40715 -0.039822395 0.083243523 -0.012931001 -0.1897797 -408.40715 0 853600 -408.40715 -408.40715 -0.041130512 -0.033988976 -0.055931832 -0.033470727 -408.40715 0 853700 -408.40715 -408.40715 0.00096405376 0.00089794691 0.0020134657 -1.9251278e-05 -408.40715 0 853800 -408.40715 -408.40715 7.2515168e-08 3.2500184e-07 1.8690792e-07 -2.9436426e-07 -408.40715 0 853900 -408.40715 -408.40715 6.1710274e-09 5.7526685e-09 3.5395605e-09 9.2208531e-09 -408.40715 0 853948 -408.40715 -408.40715 7.0245214e-09 3.3051327e-08 -3.1142152e-08 1.9164389e-08 -408.40715 0 Loop time of 1.16248 on 1 procs for 1015 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 = -408.400753364 -408.407151085 -408.407151085 Force two-norm initial, final = 1.10559 4.28844e-11 Force max component initial, final = 1.0573 2.82994e-11 Final line search alpha, max atom move = 1 2.82994e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99496 | 0.99496 | 0.99496 | 0.0 | 85.59 Neigh | 0.036562 | 0.036562 | 0.036562 | 0.0 | 3.15 Comm | 0.033257 | 0.033257 | 0.033257 | 0.0 | 2.86 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.08 Other | | 0.09654 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853948 -408.30346 -408.30346 399.98502 -91.660113 31.841072 1259.7741 -408.30346 0 854000 -408.30974 -408.30974 -62.71454 -83.045739 -41.084439 -64.013444 -408.30974 0 854100 -408.31002 -408.31002 -4.9234828 -4.3118152 9.3432989 -19.801932 -408.31002 0 854200 -408.31002 -408.31002 -1.4599971 -3.2103052 -1.3514598 0.18177349 -408.31002 0 854300 -408.31002 -408.31002 -0.071235733 0.29094289 -0.2115632 -0.29308689 -408.31002 0 854400 -408.31002 -408.31002 0.030640894 0.027618056 0.23933974 -0.17503511 -408.31002 0 854427 -408.31002 -408.31002 -0.012569721 -0.0078725439 -0.01954299 -0.01029363 -408.31002 0 Loop time of 0.522595 on 1 procs for 479 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.303458028 -408.310019901 -408.310019901 Force two-norm initial, final = 1.12895 2.1045e-05 Force max component initial, final = 1.07842 1.6735e-05 Final line search alpha, max atom move = 1 1.6735e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44169 | 0.44169 | 0.44169 | 0.0 | 84.52 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 4.73 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 2.88 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.08 Other | | 0.04058 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 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 : 854427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854427 -408.21162 -408.21162 386.78372 -117.54748 54.627437 1223.2712 -408.21162 0 854439 -408.21663 -408.21663 31.367526 -15.37644 98.67805 10.800968 -408.21663 0 Loop time of 0.036911 on 1 procs for 12 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.211622254 -408.216629127 -408.216629127 Force two-norm initial, final = 1.09806 0.104922 Force max component initial, final = 1.04754 0.084533 Final line search alpha, max atom move = 7.04333e-07 5.95394e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029337 | 0.029337 | 0.029337 | 0.0 | 79.48 Neigh | 0.0037682 | 0.0037682 | 0.0037682 | 0.0 | 10.21 Comm | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.11 Other | | 0.002619 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854439 -408.24056 -408.24056 -63.950207 -44.618643 144.12596 -291.35794 -408.24056 0 854500 -408.2411 -408.2411 3.9819028 -11.485458 2.9274006 20.503766 -408.2411 0 854600 -408.24116 -408.24116 8.1175285 12.669121 5.3594929 6.3239719 -408.24116 0 854700 -408.24116 -408.24116 0.23526258 0.43141698 -0.053621808 0.32799256 -408.24116 0 854800 -408.24116 -408.24116 0.15757413 -1.0346029 1.8970939 -0.38976862 -408.24116 0 854900 -408.24116 -408.24116 -0.0040186369 -0.011614499 -0.023296065 0.022854653 -408.24116 0 855000 -408.24116 -408.24116 -0.0015180249 -0.022767942 0.032483169 -0.014269302 -408.24116 0 855100 -408.24116 -408.24116 -0.0033863621 -0.00074177903 -0.0073220886 -0.0020952185 -408.24116 0 855200 -408.24116 -408.24116 3.7308223e-06 4.870915e-05 7.815937e-05 -0.00011567605 -408.24116 0 855300 -408.24116 -408.24116 7.8101407e-09 -1.0959132e-07 1.7953422e-07 -4.6512472e-08 -408.24116 0 855313 -408.24116 -408.24116 7.3197589e-10 1.3454358e-08 3.665081e-08 -4.790924e-08 -408.24116 0 Loop time of 1.0274 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.240561685 -408.241159168 -408.241159168 Force two-norm initial, final = 0.286453 5.99531e-11 Force max component initial, final = 0.249578 4.10443e-11 Final line search alpha, max atom move = 1 4.10443e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87872 | 0.87872 | 0.87872 | 0.0 | 85.53 Neigh | 0.032596 | 0.032596 | 0.032596 | 0.0 | 3.17 Comm | 0.029493 | 0.029493 | 0.029493 | 0.0 | 2.87 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.08 Other | | 0.08556 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 855313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855313 -408.1536 -408.1536 348.18 -134.02021 70.431356 1108.1288 -408.1536 0 855400 -408.15851 -408.15851 -2.5967926 -16.125788 1.8605055 6.4749043 -408.15851 0 855500 -408.15859 -408.15859 -2.7508084 -2.8729645 -4.6984886 -0.68097211 -408.15859 0 855600 -408.15859 -408.15859 -2.5344827 -2.3585255 -1.7074219 -3.5375008 -408.15859 0 855700 -408.15859 -408.15859 -1.7025601 -0.93411422 -2.0596117 -2.1139545 -408.15859 0 855800 -408.15859 -408.15859 0.11200611 -0.31415554 0.92325757 -0.2730837 -408.15859 0 855900 -408.15859 -408.15859 -0.32471785 -0.41781006 -0.34402329 -0.21232022 -408.15859 0 856000 -408.15859 -408.15859 -0.014903782 -0.0055125616 -0.032952971 -0.0062458139 -408.15859 0 856025 -408.15859 -408.15859 0.0075293951 0.0097737849 0.0090888927 0.0037255076 -408.15859 0 Loop time of 0.82681 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 = -408.153603363 -408.158587488 -408.158587488 Force two-norm initial, final = 0.997701 1.42087e-05 Force max component initial, final = 0.949183 8.37615e-06 Final line search alpha, max atom move = 1 8.37615e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69827 | 0.69827 | 0.69827 | 0.0 | 84.45 Neigh | 0.036669 | 0.036669 | 0.036669 | 0.0 | 4.43 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.06684 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856025 -408.08155 -408.08155 312.71917 -126.47469 73.982798 990.64939 -408.08155 0 856047 -408.08499 -408.08499 -70.367765 167.81347 -248.75708 -130.15969 -408.08499 0 Loop time of 0.057194 on 1 procs for 22 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.0815473 -408.084991966 -408.084991966 Force two-norm initial, final = 0.892697 0.28385 Force max component initial, final = 0.848831 0.213173 Final line search alpha, max atom move = 8.51993e-08 1.81622e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042253 | 0.042253 | 0.042253 | 0.0 | 73.88 Neigh | 0.0087395 | 0.0087395 | 0.0087395 | 0.0 | 15.28 Comm | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.07 Other | | 0.004173 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856047 -408.01857 -408.01857 203.16586 51.258335 -182.1667 740.40595 -408.01857 0 856100 -408.02313 -408.02313 -68.734208 -18.12809 -104.65231 -83.422224 -408.02313 0 856200 -408.0234 -408.0234 -1.2590686 -0.96584441 -0.50078886 -2.3105725 -408.0234 0 856300 -408.02341 -408.02341 -1.5571168 -1.2206113 -2.9799899 -0.47074905 -408.02341 0 856400 -408.02341 -408.02341 13.152601 14.378812 23.897971 1.1810202 -408.02341 0 856500 -408.02341 -408.02341 0.0012224119 -0.055734015 -0.089522862 0.14892411 -408.02341 0 856600 -408.02341 -408.02341 -6.7779759e-05 0.00070444369 -0.0003797604 -0.00052802257 -408.02341 0 856700 -408.02341 -408.02341 7.9125338e-08 -1.0150161e-05 -1.2089006e-05 2.2476543e-05 -408.02341 0 856800 -408.02341 -408.02341 5.6333447e-08 -6.4839305e-07 -1.3742524e-06 2.1916457e-06 -408.02341 0 856900 -408.02341 -408.02341 -2.183065e-10 -7.6585462e-09 1.8558062e-08 -1.1554435e-08 -408.02341 0 856981 -408.02341 -408.02341 -4.7539947e-10 -7.2697884e-10 3.3095205e-10 -1.0301716e-09 -408.02341 0 Loop time of 1.11635 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.018569961 -408.023409264 -408.023409264 Force two-norm initial, final = 0.700202 1.84562e-12 Force max component initial, final = 0.634624 8.8296e-13 Final line search alpha, max atom move = 1 8.8296e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92126 | 0.92126 | 0.92126 | 0.0 | 82.52 Neigh | 0.06794 | 0.06794 | 0.06794 | 0.0 | 6.09 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 3.06 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.08 Other | | 0.09185 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 856981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856981 -407.97218 -407.97218 214.30451 -95.719155 56.981214 681.65147 -407.97218 0 857000 -407.97376 -407.97376 -33.401411 -48.722043 -13.648705 -37.833484 -407.97376 0 857100 -407.97405 -407.97405 -0.90243905 -1.5451369 -1.225481 0.063300739 -407.97405 0 857200 -407.97405 -407.97405 -0.053348706 -0.19724499 0.080233224 -0.043034351 -407.97405 0 857300 -407.97405 -407.97405 -0.027097878 -0.044629259 -0.015560879 -0.021103497 -407.97405 0 857400 -407.97405 -407.97405 -4.4682503e-05 -6.9967168e-06 -0.00023800193 0.00011095113 -407.97405 0 857500 -407.97405 -407.97405 3.4379515e-07 4.527981e-07 -9.8213562e-07 1.560723e-06 -407.97405 0 857519 -407.97405 -407.97405 3.9048351e-08 3.4399477e-07 -9.6361111e-07 7.3676139e-07 -407.97405 0 Loop time of 0.639432 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.972179985 -407.974053953 -407.974053953 Force two-norm initial, final = 0.615038 1.08589e-09 Force max component initial, final = 0.584401 8.26286e-10 Final line search alpha, max atom move = 1 8.26286e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53687 | 0.53687 | 0.53687 | 0.0 | 83.96 Neigh | 0.029236 | 0.029236 | 0.029236 | 0.0 | 4.57 Comm | 0.019075 | 0.019075 | 0.019075 | 0.0 | 2.98 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.09 Other | | 0.05355 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 857519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857519 -407.93637 -407.93637 159.3109 -73.765145 42.534239 509.16362 -407.93637 0 857600 -407.93741 -407.93741 0.48681707 4.7430872 -0.46166801 -2.8209679 -407.93741 0 857700 -407.93742 -407.93742 1.8141888 2.0514229 1.0672761 2.3238673 -407.93742 0 857800 -407.93742 -407.93742 -0.40324063 0.67849247 -0.82609637 -1.062118 -407.93742 0 857900 -407.93742 -407.93742 -0.38857964 -0.57259596 -0.34233901 -0.25080396 -407.93742 0 858000 -407.93742 -407.93742 -0.00096609854 0.0017915286 -0.010366014 0.0056761895 -407.93742 0 858100 -407.93742 -407.93742 -4.3183436e-05 -0.00025969382 -3.3292515e-05 0.00016343603 -407.93742 0 858200 -407.93742 -407.93742 -4.2762923e-06 1.1499289e-06 -1.9842473e-05 5.8636674e-06 -407.93742 0 858300 -407.93742 -407.93742 1.4889619e-08 1.7604902e-09 3.0179516e-08 1.272885e-08 -407.93742 0 858381 -407.93742 -407.93742 1.3865486e-09 2.3338889e-10 1.1336578e-09 2.792599e-09 -407.93742 0 Loop time of 1.02511 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.936366997 -407.937417261 -407.937417261 Force two-norm initial, final = 0.459518 4.02256e-12 Force max component initial, final = 0.436618 2.39461e-12 Final line search alpha, max atom move = 1 2.39461e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87771 | 0.87771 | 0.87771 | 0.0 | 85.62 Neigh | 0.027085 | 0.027085 | 0.027085 | 0.0 | 2.64 Comm | 0.030054 | 0.030054 | 0.030054 | 0.0 | 2.93 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.08 Other | | 0.08921 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 858381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858381 -407.91301 -407.91301 104.21631 -48.388563 28.326199 332.7113 -407.91301 0 858392 -407.91332 -407.91332 85.063091 -71.154082 179.50141 146.84195 -407.91332 0 Loop time of 0.040036 on 1 procs for 11 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.913007568 -407.913323516 -407.913323516 Force two-norm initial, final = 0.300253 0.209206 Force max component initial, final = 0.285354 0.153974 Final line search alpha, max atom move = 1.49713e-07 2.30519e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030617 | 0.030617 | 0.030617 | 0.0 | 76.47 Neigh | 0.0049624 | 0.0049624 | 0.0049624 | 0.0 | 12.39 Comm | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.003069 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858392 -407.90147 -407.90147 136.57939 -91.864926 194.59976 307.00332 -407.90147 0 858400 -407.90169 -407.90169 -0.056300393 7.321268 10.517463 -18.007632 -407.90169 0 858433 -407.90184 -407.90184 -7.8915456 -6.4762027 -5.6905219 -11.507912 -407.90184 0 Loop time of 0.0834291 on 1 procs for 41 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.901474289 -407.9018437 -407.9018437 Force two-norm initial, final = 0.326154 0.0176258 Force max component initial, final = 0.263315 0.00987044 Final line search alpha, max atom move = 3.05176e-05 3.01222e-07 Iterations, force evaluations = 41 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057292 | 0.057292 | 0.057292 | 0.0 | 68.67 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 20.78 Comm | 0.003031 | 0.003031 | 0.003031 | 0.0 | 3.63 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.07 Other | | 0.005693 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858433 -407.90301 -407.90301 -12.091003 -2.2257832 -4.5194261 -29.527801 -407.90301 0 858500 -407.90305 -407.90305 -4.4149443 3.6170298 -9.3155253 -7.5463374 -407.90305 0 858600 -407.90305 -407.90305 1.0153966 1.8987815 0.82984522 0.3175632 -407.90305 0 858700 -407.90305 -407.90305 0.0018375182 -0.0049325656 0.017013234 -0.0065681144 -407.90305 0 858800 -407.90305 -407.90305 4.7940124e-05 -0.0016640185 0.0016215617 0.00018627717 -407.90305 0 858900 -407.90305 -407.90305 2.3382826e-07 -3.7521551e-06 -2.3963166e-06 6.8499565e-06 -407.90305 0 858978 -407.90305 -407.90305 3.3158736e-07 1.5709736e-07 3.3411368e-07 5.0355104e-07 -407.90305 0 Loop time of 0.58911 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.903010503 -407.903054466 -407.903054466 Force two-norm initial, final = 0.0299176 5.37296e-10 Force max component initial, final = 0.0253292 4.31953e-10 Final line search alpha, max atom move = 1 4.31953e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51238 | 0.51238 | 0.51238 | 0.0 | 86.98 Neigh | 0.011105 | 0.011105 | 0.011105 | 0.0 | 1.89 Comm | 0.016496 | 0.016496 | 0.016496 | 0.0 | 2.80 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04849 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 858978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858978 -407.91716 -407.91716 -60.689969 29.343843 -17.546497 -193.86725 -407.91716 0 859000 -407.9173 -407.9173 -2.7730264 -12.148561 -2.5943661 6.4238478 -407.9173 0 859100 -407.9179 -407.9179 -0.33735093 -0.59002645 1.1102194 -1.5322457 -407.9179 0 859200 -407.9179 -407.9179 0.093756105 0.10445651 0.086483348 0.090328455 -407.9179 0 859300 -407.9179 -407.9179 -0.027106437 -0.017959918 0.0042681657 -0.06762756 -407.9179 0 859400 -407.9179 -407.9179 -8.1495495e-05 8.6353876e-05 -0.00072970225 0.00039886189 -407.9179 0 859500 -407.9179 -407.9179 -1.9789662e-07 -4.5175062e-07 6.781487e-08 -2.0975411e-07 -407.9179 0 859600 -407.9179 -407.9179 -2.842108e-09 -3.9585427e-10 -1.0638409e-09 -7.066629e-09 -407.9179 0 859624 -407.9179 -407.9179 5.045214e-10 3.2957259e-09 -1.6359076e-09 -1.4625406e-10 -407.9179 0 Loop time of 0.76193 on 1 procs for 646 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 = -407.917162622 -407.91789884 -407.91789884 Force two-norm initial, final = 0.175155 3.33058e-12 Force max component initial, final = 0.166299 2.8268e-12 Final line search alpha, max atom move = 1 2.8268e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65493 | 0.65493 | 0.65493 | 0.0 | 85.96 Neigh | 0.016163 | 0.016163 | 0.016163 | 0.0 | 2.12 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 3.27 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.06513 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 859624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859624 -407.94434 -407.94434 -113.52557 53.432223 -31.808095 -362.20084 -407.94434 0 859700 -407.94489 -407.94489 22.820197 10.705939 28.792338 28.962314 -407.94489 0 859800 -407.9449 -407.9449 -0.34640084 -1.1883515 0.40813414 -0.25898515 -407.9449 0 859900 -407.9449 -407.9449 -0.35279196 0.078607393 -0.44824572 -0.68873755 -407.9449 0 860000 -407.9449 -407.9449 0.0058376194 0.01473888 -0.0011713382 0.0039453165 -407.9449 0 860100 -407.9449 -407.9449 -0.00086061264 -0.00077104104 -0.00089575688 -0.00091503999 -407.9449 0 860200 -407.9449 -407.9449 -1.7948651e-06 1.3453518e-05 3.4582534e-06 -2.2296367e-05 -407.9449 0 860284 -407.9449 -407.9449 -2.7075397e-07 -2.9750732e-07 -2.64023e-07 -2.507316e-07 -407.9449 0 Loop time of 0.765049 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.944343508 -407.944903793 -407.944903793 Force two-norm initial, final = 0.326998 4.59398e-10 Force max component initial, final = 0.310674 2.5514e-10 Final line search alpha, max atom move = 1 2.5514e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65574 | 0.65574 | 0.65574 | 0.0 | 85.71 Neigh | 0.022362 | 0.022362 | 0.022362 | 0.0 | 2.92 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 2.91 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06389 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 860284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860284 -407.98341 -407.98341 -164.42091 71.188279 -44.705313 -519.7457 -407.98341 0 860300 -407.98479 -407.98479 -20.026958 -45.598756 -0.034295366 -14.447822 -407.98479 0 860400 -407.98498 -407.98498 1.0372473 -2.3899975 -0.25674082 5.7584801 -407.98498 0 860500 -407.98499 -407.98499 -0.51284368 -0.30200991 -0.76434415 -0.47217696 -407.98499 0 860600 -407.98499 -407.98499 -0.026543353 -0.019846182 -0.15771662 0.097932747 -407.98499 0 860700 -407.98499 -407.98499 8.9634825e-05 -0.0024812786 0.0033993129 -0.00064912984 -407.98499 0 860800 -407.98499 -407.98499 3.9725616e-07 -2.6044723e-07 -7.2610205e-07 2.1783178e-06 -407.98499 0 860834 -407.98499 -407.98499 3.0090157e-08 1.675091e-08 3.7380857e-08 3.6138704e-08 -407.98499 0 Loop time of 0.669104 on 1 procs for 550 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 = -407.983409446 -407.984987458 -407.984987458 Force two-norm initial, final = 0.468806 9.30708e-11 Force max component initial, final = 0.445751 3.20542e-11 Final line search alpha, max atom move = 1 3.20542e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5572 | 0.5572 | 0.5572 | 0.0 | 83.28 Neigh | 0.036837 | 0.036837 | 0.036837 | 0.0 | 5.51 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.98 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.05441 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 860834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860834 -408.03477 -408.03477 -209.96396 92.427976 -57.280999 -665.03887 -408.03477 0 860900 -408.03769 -408.03769 15.142651 4.3473963 10.720905 30.359651 -408.03769 0 861000 -408.03774 -408.03774 -1.7178753 -1.0019135 -3.184946 -0.96676625 -408.03774 0 861100 -408.03774 -408.03774 0.014370598 0.051613592 -0.081447634 0.072945835 -408.03774 0 861200 -408.03774 -408.03774 0.00084671986 -0.0048996527 -0.017400592 0.024840404 -408.03774 0 861300 -408.03774 -408.03774 7.3781722e-06 -2.9581512e-06 5.3807974e-07 2.4554588e-05 -408.03774 0 861400 -408.03774 -408.03774 -1.5562988e-07 -9.1677429e-08 -7.3044086e-08 -3.0216812e-07 -408.03774 0 861500 -408.03774 -408.03774 -5.4567767e-10 1.4962651e-09 9.0753572e-11 -3.2240517e-09 -408.03774 0 861503 -408.03774 -408.03774 -8.9677752e-09 -9.2196247e-09 -9.5140172e-09 -8.1696837e-09 -408.03774 0 Loop time of 0.759011 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.034769743 -408.037736794 -408.037736794 Force two-norm initial, final = 0.600476 1.34816e-11 Force max component initial, final = 0.570256 8.15647e-12 Final line search alpha, max atom move = 1 8.15647e-12 Iterations, force evaluations = 669 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64221 | 0.64221 | 0.64221 | 0.0 | 84.61 Neigh | 0.032304 | 0.032304 | 0.032304 | 0.0 | 4.26 Comm | 0.022211 | 0.022211 | 0.022211 | 0.0 | 2.93 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.0615 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861503 -408.09865 -408.09865 -254.23157 104.10742 -63.507331 -803.29479 -408.09865 0 861600 -408.10216 -408.10216 14.234562 20.490514 9.4060329 12.807139 -408.10216 0 861700 -408.10217 -408.10217 1.5098248 0.72276761 3.3307712 0.47593564 -408.10217 0 861800 -408.10218 -408.10218 1.4629666 -1.5535264 1.9159982 4.0264281 -408.10218 0 861900 -408.10218 -408.10218 -0.010301828 -0.25009972 0.11290303 0.10629121 -408.10218 0 862000 -408.10218 -408.10218 -7.0353559e-05 8.9091273e-05 -0.00015878634 -0.00014136561 -408.10218 0 862100 -408.10218 -408.10218 2.2207016e-05 2.2615009e-05 2.2004218e-05 2.2001819e-05 -408.10218 0 862200 -408.10218 -408.10218 -4.9426335e-08 -9.8975794e-08 -2.6916905e-08 -2.2386307e-08 -408.10218 0 862300 -408.10218 -408.10218 1.6368387e-09 2.459144e-09 -1.4318784e-09 3.8832505e-09 -408.10218 0 862335 -408.10218 -408.10218 -6.7423271e-09 -1.0654986e-08 -3.0659103e-09 -6.5060853e-09 -408.10218 0 Loop time of 1.01987 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.098646912 -408.102176471 -408.102176471 Force two-norm initial, final = 0.724207 1.35534e-11 Force max component initial, final = 0.688647 9.13059e-12 Final line search alpha, max atom move = 1 9.13059e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86511 | 0.86511 | 0.86511 | 0.0 | 84.83 Neigh | 0.041536 | 0.041536 | 0.041536 | 0.0 | 4.07 Comm | 0.029127 | 0.029127 | 0.029127 | 0.0 | 2.86 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.08305 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862335 -408.17353 -408.17353 -294.61702 111.86487 -70.35043 -925.3655 -408.17353 0 862400 -408.1778 -408.1778 -66.019236 -16.450998 -53.15136 -128.45535 -408.1778 0 862500 -408.17786 -408.17786 -5.6967106 -2.2407758 -8.4966933 -6.3526627 -408.17786 0 862600 -408.17786 -408.17786 -0.17451349 -0.23101836 0.0083815424 -0.30090367 -408.17786 0 862700 -408.17786 -408.17786 0.27001785 1.0218143 -0.20127453 -0.010486193 -408.17786 0 862790 -408.17786 -408.17786 -0.030415973 -0.018610904 -0.042312448 -0.030324568 -408.17786 0 Loop time of 0.522522 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 = -408.17352629 -408.177861236 -408.177861236 Force two-norm initial, final = 0.833309 5.03956e-05 Force max component initial, final = 0.793077 3.62542e-05 Final line search alpha, max atom move = 1 3.62542e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43238 | 0.43238 | 0.43238 | 0.0 | 82.75 Neigh | 0.034806 | 0.034806 | 0.034806 | 0.0 | 6.66 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.93 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.08 Other | | 0.03951 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862790 -408.25768 -408.25768 -324.44453 114.42886 -65.196692 -1022.5658 -408.25768 0 862800 -408.26116 -408.26116 163.0936 247.00408 462.81183 -220.53512 -408.26116 0 862900 -408.26251 -408.26251 -1.8783092 -4.3433922 0.29439849 -1.5859339 -408.26251 0 863000 -408.26252 -408.26252 -0.33141283 -0.65219497 0.63219944 -0.97424296 -408.26252 0 863100 -408.26252 -408.26252 0.65868361 0.53311685 0.60821754 0.83471645 -408.26252 0 863200 -408.26252 -408.26252 0.091044936 0.069599907 0.11831913 0.085215766 -408.26252 0 863300 -408.26252 -408.26252 -0.0031115184 -0.0032275691 -0.002490871 -0.0036161151 -408.26252 0 863400 -408.26252 -408.26252 -5.7135103e-06 -0.00010402879 -5.9823135e-06 9.2870568e-05 -408.26252 0 863488 -408.26252 -408.26252 4.5358673e-06 7.4103503e-06 2.6281472e-06 3.5691043e-06 -408.26252 0 Loop time of 0.793474 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.257680283 -408.262522366 -408.262522366 Force two-norm initial, final = 0.919315 7.44236e-09 Force max component initial, final = 0.876111 6.3457e-09 Final line search alpha, max atom move = 1 6.3457e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66768 | 0.66768 | 0.66768 | 0.0 | 84.15 Neigh | 0.040583 | 0.040583 | 0.040583 | 0.0 | 5.11 Comm | 0.022993 | 0.022993 | 0.022993 | 0.0 | 2.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.06143 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 863488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863488 -408.3483 -408.3483 -342.6498 104.01246 -55.207969 -1076.7539 -408.3483 0 863500 -408.35281 -408.35281 -47.650079 -22.714371 -171.84076 51.604896 -408.35281 0 863600 -408.35376 -408.35376 13.690364 47.513504 -9.6602819 3.2178704 -408.35376 0 863700 -408.35377 -408.35377 3.2836961 5.5557183 3.394071 0.90129909 -408.35377 0 863800 -408.35377 -408.35377 1.8151564 0.6782116 3.262807 1.5044507 -408.35377 0 863900 -408.35377 -408.35377 0.05311181 0.33833222 0.24070413 -0.41970091 -408.35377 0 864000 -408.35377 -408.35377 0.0015154145 -0.00098206902 0.0032760982 0.0022522144 -408.35377 0 864100 -408.35377 -408.35377 0.00026086203 0.00072281823 -0.00087855423 0.0009383221 -408.35377 0 864200 -408.35377 -408.35377 -3.4514337e-09 -4.6446423e-07 -5.3664447e-07 9.9075439e-07 -408.35377 0 864270 -408.35377 -408.35377 -2.0036196e-08 1.8214946e-09 -4.2839211e-08 -1.9090872e-08 -408.35377 0 Loop time of 0.883611 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.348304707 -408.353772646 -408.353772646 Force two-norm initial, final = 0.966601 4.39553e-11 Force max component initial, final = 0.922233 3.66808e-11 Final line search alpha, max atom move = 1 3.66808e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7465 | 0.7465 | 0.7465 | 0.0 | 84.48 Neigh | 0.041964 | 0.041964 | 0.041964 | 0.0 | 4.75 Comm | 0.025348 | 0.025348 | 0.025348 | 0.0 | 2.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.06887 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864270 -408.44192 -408.44192 -345.80157 80.721478 -35.55277 -1082.5734 -408.44192 0 864300 -408.44716 -408.44716 87.759601 80.670705 89.139946 93.468153 -408.44716 0 864400 -408.44754 -408.44754 -0.78550396 -0.77475923 -0.61126196 -0.9704907 -408.44754 0 864500 -408.44754 -408.44754 1.5455301 2.758656 1.4864997 0.39143448 -408.44754 0 864600 -408.44754 -408.44754 1.0014399 2.0837644 0.5709138 0.34964147 -408.44754 0 864700 -408.44754 -408.44754 -0.2400849 -0.36399719 -0.045338875 -0.31091863 -408.44754 0 864800 -408.44754 -408.44754 -0.15129496 -0.17433351 -0.074654628 -0.20489675 -408.44754 0 864900 -408.44754 -408.44754 -0.47927515 -0.34080426 -1.0077047 -0.089316537 -408.44754 0 865000 -408.44754 -408.44754 0.070863296 -0.017069509 0.050654317 0.17900508 -408.44754 0 865094 -408.44754 -408.44754 0.0027281402 0.014605592 -0.017998721 0.011577549 -408.44754 0 Loop time of 0.935059 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.441918154 -408.447542441 -408.447542441 Force two-norm initial, final = 0.97016 2.23094e-05 Force max component initial, final = 0.926904 1.5406e-05 Final line search alpha, max atom move = 1 1.5406e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79091 | 0.79091 | 0.79091 | 0.0 | 84.58 Neigh | 0.042548 | 0.042548 | 0.042548 | 0.0 | 4.55 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 2.89 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.07369 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 865094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865094 -408.53317 -408.53317 -330.02806 42.82166 -4.4890248 -1028.4168 -408.53317 0 865100 -408.53677 -408.53677 54.976676 -72.917695 224.29286 13.554868 -408.53677 0 865200 -408.53831 -408.53831 -6.9626953 -11.619758 -17.155869 7.8875407 -408.53831 0 865300 -408.53832 -408.53832 -1.4622769 -2.222496 -2.3685291 0.2041945 -408.53832 0 865400 -408.53832 -408.53832 -2.0190574 -1.3893669 -2.1669473 -2.5008581 -408.53832 0 865500 -408.53832 -408.53832 0.031753822 0.10699016 -0.069227738 0.05749905 -408.53832 0 865600 -408.53832 -408.53832 0.051477979 -0.010936225 0.34018456 -0.1748144 -408.53832 0 865685 -408.53832 -408.53832 -0.095638381 -0.13438494 -0.10737673 -0.045153475 -408.53832 0 Loop time of 0.678238 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.533169399 -408.538322508 -408.538322508 Force two-norm initial, final = 0.920289 0.000152955 Force max component initial, final = 0.880246 0.000114965 Final line search alpha, max atom move = 1 0.000114965 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57357 | 0.57357 | 0.57357 | 0.0 | 84.57 Neigh | 0.030697 | 0.030697 | 0.030697 | 0.0 | 4.53 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 2.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.08 Other | | 0.05319 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 865685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865685 -408.6158 -408.6158 -294.93981 -10.588787 34.772418 -909.00307 -408.6158 0 865700 -408.61927 -408.61927 0.21303432 -198.55604 43.971575 155.22356 -408.61927 0 865800 -408.61985 -408.61985 -2.18225 -7.603796 3.3456125 -2.2885665 -408.61985 0 865900 -408.61986 -408.61986 -2.7882799 -2.2045405 -6.7358721 0.57557298 -408.61986 0 866000 -408.61986 -408.61986 -0.10512824 -0.69668457 0.52356237 -0.1422625 -408.61986 0 866100 -408.61986 -408.61986 0.0040636262 0.045432069 -0.09009089 0.056849699 -408.61986 0 866200 -408.61986 -408.61986 0.0048267703 0.00092113397 0.00538448 0.008174697 -408.61986 0 866300 -408.61986 -408.61986 -6.1828728e-06 1.5047431e-05 -1.0467548e-05 -2.3128501e-05 -408.61986 0 866400 -408.61986 -408.61986 -5.608185e-07 -6.1678407e-07 -4.3623675e-07 -6.2943468e-07 -408.61986 0 866452 -408.61986 -408.61986 -3.3422026e-10 1.3584894e-08 -4.5698233e-09 -1.0017732e-08 -408.61986 0 Loop time of 0.865375 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.615804438 -408.619861561 -408.619861561 Force two-norm initial, final = 0.813858 1.98362e-11 Force max component initial, final = 0.777805 1.16194e-11 Final line search alpha, max atom move = 1 1.16194e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73107 | 0.73107 | 0.73107 | 0.0 | 84.48 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 4.84 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 2.87 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.06668 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 866452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866452 -408.68194 -408.68194 -232.53181 -74.584697 92.04439 -715.05513 -408.68194 0 866500 -408.6844 -408.6844 2.808375 17.29464 -5.8759355 -2.9935799 -408.6844 0 866600 -408.68445 -408.68445 3.723026 0.26709946 5.5615221 5.3404565 -408.68445 0 866700 -408.68446 -408.68446 4.070021 1.6851606 1.7009448 8.8239577 -408.68446 0 866800 -408.68447 -408.68447 3.97275 5.5540983 8.1500157 -1.7858639 -408.68447 0 866900 -408.68448 -408.68448 2.2121435 3.9055857 1.7278292 1.0030156 -408.68448 0 867000 -408.68448 -408.68448 -0.0026710755 -0.011522344 0.0061626267 -0.0026535091 -408.68448 0 867090 -408.68448 -408.68448 -0.0010334155 -0.0012332328 0.0037213143 -0.005588328 -408.68448 0 Loop time of 0.740301 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.68194246 -408.684475802 -408.684475802 Force two-norm initial, final = 0.648328 5.87395e-06 Force max component initial, final = 0.611694 4.78135e-06 Final line search alpha, max atom move = 1 4.78135e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61347 | 0.61347 | 0.61347 | 0.0 | 82.87 Neigh | 0.047658 | 0.047658 | 0.047658 | 0.0 | 6.44 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.05661 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 867090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867090 -408.72543 -408.72543 -151.5034 -139.67248 150.07771 -464.91544 -408.72543 0 867100 -408.72663 -408.72663 22.67531 65.620214 -186.06313 188.46884 -408.72663 0 867200 -408.72748 -408.72748 -4.7808794 19.134412 -19.887141 -13.589909 -408.72748 0 867300 -408.72749 -408.72749 -2.4157487 -0.66685052 -2.7077591 -3.8726366 -408.72749 0 867400 -408.72749 -408.72749 -0.2060306 -0.0897716 -0.2743936 -0.25392659 -408.72749 0 867500 -408.72749 -408.72749 -0.0085236901 -0.0080203718 -0.0094495538 -0.0081011446 -408.72749 0 867600 -408.72749 -408.72749 -1.3229672e-07 -1.1048453e-06 -1.3102366e-06 2.0181918e-06 -408.72749 0 867662 -408.72749 -408.72749 3.7532545e-09 -1.8451387e-08 1.0878033e-07 -7.9069178e-08 -408.72749 0 Loop time of 0.682214 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.725432907 -408.727490309 -408.727490309 Force two-norm initial, final = 0.452176 1.4009e-10 Force max component initial, final = 0.397636 9.30128e-11 Final line search alpha, max atom move = 1 9.30128e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5573 | 0.5573 | 0.5573 | 0.0 | 81.69 Neigh | 0.052096 | 0.052096 | 0.052096 | 0.0 | 7.64 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 3.03 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.05146 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 867662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867662 -408.74387 -408.74387 -59.533763 -208.41136 209.5264 -179.71633 -408.74387 0 867700 -408.74445 -408.74445 -9.6269866 -4.407402 -19.437592 -5.0359661 -408.74445 0 867800 -408.74446 -408.74446 0.034519754 0.66336022 0.24840656 -0.80820752 -408.74446 0 867900 -408.74446 -408.74446 0.42075424 0.10002715 0.038547515 1.1236881 -408.74446 0 868000 -408.74446 -408.74446 0.12530068 0.25513629 0.12367595 -0.0029102017 -408.74446 0 868100 -408.74446 -408.74446 0.006922745 0.0095010525 0.0053035359 0.0059636467 -408.74446 0 868200 -408.74446 -408.74446 0.00051449568 -0.0010366141 0.0021831919 0.00039690926 -408.74446 0 868300 -408.74446 -408.74446 0.00059784918 -0.0010346908 7.63791e-05 0.0027518593 -408.74446 0 868400 -408.74446 -408.74446 -1.5689129e-06 -1.338123e-05 -1.5170419e-05 2.3844911e-05 -408.74446 0 868462 -408.74446 -408.74446 3.1937086e-08 7.0478816e-08 5.0632905e-09 2.026915e-08 -408.74446 0 Loop time of 0.869945 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.743871576 -408.744457343 -408.744457343 Force two-norm initial, final = 0.300184 6.8268e-11 Force max component initial, final = 0.179183 6.02783e-11 Final line search alpha, max atom move = 1 6.02783e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76286 | 0.76286 | 0.76286 | 0.0 | 87.69 Neigh | 0.012091 | 0.012091 | 0.012091 | 0.0 | 1.39 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.08 Other | | 0.07037 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 868462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868462 -408.73815 -408.73815 20.138773 -270.07872 254.85299 75.642047 -408.73815 0 868500 -408.73823 -408.73823 -3.7490472 -2.0512948 -2.5773951 -6.6184517 -408.73823 0 868600 -408.73823 -408.73823 -0.34246171 0.65239994 -1.1993229 -0.48046219 -408.73823 0 868700 -408.73823 -408.73823 -0.15811379 0.13139906 -0.9061934 0.30045298 -408.73823 0 868800 -408.73823 -408.73823 0.43768235 0.18924186 0.63749193 0.48631326 -408.73823 0 868900 -408.73823 -408.73823 0.00148142 0.0012319341 0.0021070878 0.001105238 -408.73823 0 869000 -408.73823 -408.73823 6.4327989e-05 0.00011284019 0.00010130871 -2.1164928e-05 -408.73823 0 869100 -408.73823 -408.73823 1.2368217e-06 2.9220761e-06 3.8012548e-06 -3.0128658e-06 -408.73823 0 869143 -408.73823 -408.73823 -9.4079023e-08 5.162694e-07 6.672999e-07 -1.4658064e-06 -408.73823 0 Loop time of 0.748931 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.738146423 -408.738227048 -408.738227048 Force two-norm initial, final = 0.324715 1.52591e-09 Force max component initial, final = 0.230955 1.25344e-09 Final line search alpha, max atom move = 1 1.25344e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66105 | 0.66105 | 0.66105 | 0.0 | 88.27 Neigh | 0.0059187 | 0.0059187 | 0.0059187 | 0.0 | 0.79 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 2.69 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.06106 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 869143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869143 -408.71117 -408.71117 97.636933 -298.06788 285.94321 305.03547 -408.71117 0 869200 -408.71166 -408.71166 -1.4803482 -7.3615549 -2.9847054 5.9052156 -408.71166 0 869300 -408.71168 -408.71168 -0.1446065 -0.91099323 -0.087044864 0.5642186 -408.71168 0 869400 -408.71168 -408.71168 -0.019292888 -0.091180492 -0.076312283 0.10961411 -408.71168 0 869496 -408.71168 -408.71168 -0.00030311844 -0.0069345171 0.0045784167 0.001446745 -408.71168 0 Loop time of 0.372729 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.711174946 -408.711678935 -408.711678935 Force two-norm initial, final = 0.446632 7.31837e-06 Force max component initial, final = 0.260852 5.93227e-06 Final line search alpha, max atom move = 1 5.93227e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31869 | 0.31869 | 0.31869 | 0.0 | 85.50 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.95 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 2.81 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.08 Other | | 0.02852 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 869496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869496 -408.67069 -408.67069 149.44111 -310.4917 295.71957 463.09547 -408.67069 0 869500 -408.6709 -408.6709 -261.37654 -393.10853 -402.47537 11.454276 -408.6709 0 869506 -408.67109 -408.67109 -12.440369 79.681948 -212.37136 95.368302 -408.67109 0 Loop time of 0.03177 on 1 procs for 10 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.670694806 -408.671094401 -408.671094401 Force two-norm initial, final = 0.553867 0.214859 Force max component initial, final = 0.396047 0.181579 Final line search alpha, max atom move = 1.80615e-07 3.2796e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026551 | 0.026551 | 0.026551 | 0.0 | 83.57 Neigh | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 5.94 Comm | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 2.87 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002379 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 869506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869506 -408.62257 -408.62257 165.91528 -226.10586 75.691997 648.1597 -408.62257 0 869600 -408.6245 -408.6245 6.1952151 1.953618 0.18345446 16.448573 -408.6245 0 869700 -408.62452 -408.62452 -1.1766261 -0.71246768 -1.7452756 -1.0721349 -408.62452 0 869800 -408.62452 -408.62452 -0.44804349 -0.25976803 -0.53834229 -0.54602017 -408.62452 0 869900 -408.62452 -408.62452 -0.51439312 -0.079401912 -1.0215047 -0.44227277 -408.62452 0 870000 -408.62452 -408.62452 -0.15882807 -0.36244751 -0.15562631 0.041589613 -408.62452 0 870100 -408.62452 -408.62452 -0.23454832 -0.22433557 -0.19505332 -0.28425608 -408.62452 0 870200 -408.62452 -408.62452 -0.24093994 -0.17201829 -0.4013436 -0.14945793 -408.62452 0 870300 -408.62452 -408.62452 0.022607117 0.037929068 -0.0098276381 0.03971992 -408.62452 0 870366 -408.62452 -408.62452 4.8648626e-05 5.8098866e-05 3.4949267e-05 5.2897746e-05 -408.62452 0 Loop time of 0.911627 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.622574311 -408.624521197 -408.624521197 Force two-norm initial, final = 0.606352 7.85803e-08 Force max component initial, final = 0.554386 4.97097e-08 Final line search alpha, max atom move = 1 4.97097e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77702 | 0.77702 | 0.77702 | 0.0 | 85.23 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 4.19 Comm | 0.026088 | 0.026088 | 0.026088 | 0.0 | 2.86 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.06944 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 870366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870366 -408.57593 -408.57593 180.19626 -274.59267 259.06586 556.11558 -408.57593 0 870386 -408.57721 -408.57721 86.685145 87.905231 79.575156 92.575048 -408.57721 0 Loop time of 0.0761759 on 1 procs for 20 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.575931979 -408.57720918 -408.57720918 Force two-norm initial, final = 0.59413 0.130377 Force max component initial, final = 0.475721 0.0791793 Final line search alpha, max atom move = 4.81779e-07 3.8147e-08 Iterations, force evaluations = 20 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059704 | 0.059704 | 0.059704 | 0.0 | 78.38 Neigh | 0.0084038 | 0.0084038 | 0.0084038 | 0.0 | 11.03 Comm | 0.0024428 | 0.0024428 | 0.0024428 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.06 Other | | 0.005578 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870386 -408.53153 -408.53153 259.22425 -147.57879 303.26557 621.98598 -408.53153 0 870400 -408.53285 -408.53285 4.4424552 288.0578 -183.58574 -91.144697 -408.53285 0 870500 -408.53344 -408.53344 -11.187409 -24.111875 5.4657496 -14.916102 -408.53344 0 870600 -408.53345 -408.53345 0.27174169 -1.0963622 -3.1612005 5.0727879 -408.53345 0 870700 -408.53345 -408.53345 0.19005978 0.18601631 0.096326986 0.28783605 -408.53345 0 870800 -408.53345 -408.53345 -0.023079351 -0.10127597 0.039563966 -0.0075260532 -408.53345 0 870900 -408.53345 -408.53345 -0.00082124507 -0.00088004653 -0.0006583825 -0.00092530617 -408.53345 0 871000 -408.53345 -408.53345 -8.881614e-07 2.3457874e-06 -1.0025548e-06 -4.0077168e-06 -408.53345 0 871100 -408.53345 -408.53345 -1.1437781e-08 -3.5179457e-08 5.9617073e-09 -5.0955919e-09 -408.53345 0 871192 -408.53345 -408.53345 1.0576205e-08 6.4449986e-09 1.0699069e-08 1.4584548e-08 -408.53345 0 Loop time of 0.860207 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.531531777 -408.53345422 -408.53345422 Force two-norm initial, final = 0.620985 1.75844e-11 Force max component initial, final = 0.532111 1.24764e-11 Final line search alpha, max atom move = 1 1.24764e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73227 | 0.73227 | 0.73227 | 0.0 | 85.13 Neigh | 0.036692 | 0.036692 | 0.036692 | 0.0 | 4.27 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 2.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.08 Other | | 0.06564 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 871192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871192 -408.49586 -408.49586 144.0784 -182.85364 174.45119 440.63766 -408.49586 0 871200 -408.49647 -408.49647 -26.940125 -17.438009 53.818995 -117.20136 -408.49647 0 871300 -408.49674 -408.49674 -3.8128113 -0.52086178 -12.9853 2.067728 -408.49674 0 871400 -408.49674 -408.49674 -0.020522232 0.15774745 0.12655806 -0.34587221 -408.49674 0 871500 -408.49674 -408.49674 0.0047971091 -0.019747374 0.029787278 0.0043514232 -408.49674 0 871600 -408.49674 -408.49674 3.9182626e-05 1.2235471e-05 1.621446e-05 8.9097948e-05 -408.49674 0 871698 -408.49674 -408.49674 -7.2635525e-09 6.6038082e-09 -6.894296e-09 -2.150017e-08 -408.49674 0 Loop time of 0.558287 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.495857992 -408.496739677 -408.496739677 Force two-norm initial, final = 0.44971 3.18763e-11 Force max component initial, final = 0.377044 1.83958e-11 Final line search alpha, max atom move = 1 1.83958e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47816 | 0.47816 | 0.47816 | 0.0 | 85.65 Neigh | 0.019534 | 0.019534 | 0.019534 | 0.0 | 3.50 Comm | 0.01588 | 0.01588 | 0.01588 | 0.0 | 2.84 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.08 Other | | 0.04416 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 871698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871698 -408.4691 -408.4691 107.07797 -130.81495 125.64198 326.40687 -408.4691 0 871700 -408.46914 -408.46914 -3.1524864 23.972512 19.846509 -53.276481 -408.46914 0 871800 -408.46958 -408.46958 5.9431928 15.971114 2.4759828 -0.6175189 -408.46958 0 871900 -408.46958 -408.46958 0.87746326 1.7587833 1.2686909 -0.39508443 -408.46958 0 872000 -408.46958 -408.46958 -0.12046262 -0.33186544 0.55184332 -0.58136574 -408.46958 0 872100 -408.46958 -408.46958 0.00092999802 0.0062981429 -0.0005058257 -0.0030023231 -408.46958 0 872200 -408.46958 -408.46958 -0.000105554 -7.8125384e-05 -1.9006003e-05 -0.0002195306 -408.46958 0 872300 -408.46958 -408.46958 -3.4755534e-08 -4.0291942e-08 -4.1749377e-08 -2.2225284e-08 -408.46958 0 872308 -408.46958 -408.46958 3.8039604e-08 4.2737988e-08 3.9032765e-08 3.2348059e-08 -408.46958 0 Loop time of 0.650202 on 1 procs for 610 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 = -408.469099348 -408.469582008 -408.469582008 Force two-norm initial, final = 0.33069 6.61259e-11 Force max component initial, final = 0.279333 3.65816e-11 Final line search alpha, max atom move = 1 3.65816e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56048 | 0.56048 | 0.56048 | 0.0 | 86.20 Neigh | 0.019946 | 0.019946 | 0.019946 | 0.0 | 3.07 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 2.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.051 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 872308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872308 -408.45326 -408.45326 63.953224 -75.047138 73.226099 193.68071 -408.45326 0 872400 -408.45343 -408.45343 4.2173099 6.8664704 4.6633526 1.1221066 -408.45343 0 872500 -408.45343 -408.45343 -0.28110388 -0.84338691 -0.36699966 0.36707493 -408.45343 0 872600 -408.45343 -408.45343 0.282162 0.49834051 0.14263642 0.20550909 -408.45343 0 872700 -408.45343 -408.45343 0.0019793464 0.0053872434 0.0030795501 -0.0025287542 -408.45343 0 872800 -408.45343 -408.45343 2.4041575e-05 1.9298927e-05 4.1099925e-05 1.1725874e-05 -408.45343 0 872900 -408.45343 -408.45343 2.9313876e-07 4.3281911e-07 4.8803497e-07 -4.1437788e-08 -408.45343 0 872950 -408.45343 -408.45343 -1.0053764e-08 4.5258984e-08 -1.1491419e-07 3.9493919e-08 -408.45343 0 Loop time of 0.67789 on 1 procs for 642 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 = -408.45325619 -408.453426552 -408.453426552 Force two-norm initial, final = 0.195097 1.19239e-10 Force max component initial, final = 0.165763 9.83531e-11 Final line search alpha, max atom move = 1 9.83531e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59119 | 0.59119 | 0.59119 | 0.0 | 87.21 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 2.03 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 2.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05361 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 872950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872950 -408.44943 -408.44943 15.262823 -20.26813 17.177207 48.879392 -408.44943 0 873000 -408.44944 -408.44944 -4.4115326 -4.6721147 0.76095792 -9.3234409 -408.44944 0 873100 -408.44944 -408.44944 -0.47600289 -0.78695717 0.066905815 -0.70795732 -408.44944 0 873200 -408.44944 -408.44944 -0.27462086 -0.55887735 0.080450681 -0.34543591 -408.44944 0 873300 -408.44944 -408.44944 -0.064538691 -0.12996868 -0.03215104 -0.031496347 -408.44944 0 873339 -408.44944 -408.44944 0.019740894 0.08422742 -0.0060230969 -0.018981642 -408.44944 0 Loop time of 0.413064 on 1 procs for 389 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.449430854 -408.449442507 -408.449442507 Force two-norm initial, final = 0.0494452 7.56197e-05 Force max component initial, final = 0.0418362 7.20929e-05 Final line search alpha, max atom move = 1 7.20929e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36399 | 0.36399 | 0.36399 | 0.0 | 88.12 Neigh | 0.0037651 | 0.0037651 | 0.0037651 | 0.0 | 0.91 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 2.71 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.08 Other | | 0.03368 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873339 -408.45746 -408.45746 -31.665084 32.185714 -32.902608 -94.278357 -408.45746 0 873400 -408.4575 -408.4575 -0.52584948 0.035815701 -2.1875211 0.57415694 -408.4575 0 873500 -408.4575 -408.4575 -0.12802948 -0.6014952 0.18323285 0.034173917 -408.4575 0 873600 -408.4575 -408.4575 -0.082282897 0.15810381 -0.093919712 -0.31103279 -408.4575 0 873687 -408.4575 -408.4575 0.023524454 0.084598615 0.032795416 -0.046820668 -408.4575 0 Loop time of 0.362658 on 1 procs for 348 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 = -408.457457477 -408.4574966 -408.4574966 Force two-norm initial, final = 0.0928484 9.62095e-05 Force max component initial, final = 0.0806945 7.24056e-05 Final line search alpha, max atom move = 1 7.24056e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31226 | 0.31226 | 0.31226 | 0.0 | 86.10 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 3.28 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 2.83 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.08 Other | | 0.02788 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 873687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873687 -408.47658 -408.47658 -73.868776 90.315589 -84.247525 -227.67439 -408.47658 0 873700 -408.47677 -408.47677 15.397916 45.281917 19.373624 -18.461792 -408.47677 0 873800 -408.47682 -408.47682 -1.0258873 -2.6393424 4.4409171 -4.8792367 -408.47682 0 873900 -408.47682 -408.47682 -0.25357489 0.5996608 -0.64531529 -0.71507019 -408.47682 0 874000 -408.47682 -408.47682 -0.35702811 -0.44416884 -0.26478441 -0.36213109 -408.47682 0 874100 -408.47682 -408.47682 0.0018671446 0.059396223 0.094448415 -0.1482432 -408.47682 0 874200 -408.47682 -408.47682 -0.00081552571 -0.00040527647 -0.00065437789 -0.0013869228 -408.47682 0 874300 -408.47682 -408.47682 -2.5378003e-07 3.2198231e-06 -7.9010007e-06 3.9198375e-06 -408.47682 0 874327 -408.47682 -408.47682 2.0021781e-07 1.24358e-07 2.816313e-07 1.9466414e-07 -408.47682 0 Loop time of 0.676957 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.476584563 -408.476824193 -408.476824193 Force two-norm initial, final = 0.229325 7.54176e-10 Force max component initial, final = 0.194865 2.41039e-10 Final line search alpha, max atom move = 1 2.41039e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58413 | 0.58413 | 0.58413 | 0.0 | 86.29 Neigh | 0.02076 | 0.02076 | 0.02076 | 0.0 | 3.07 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 2.80 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.08 Other | | 0.05246 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874327 -408.50685 -408.50685 -117.32007 141.65212 -133.99397 -359.61836 -408.50685 0 874400 -408.50742 -408.50742 2.7584379 2.1165201 -0.40265806 6.5614515 -408.50742 0 874500 -408.50744 -408.50744 0.11207584 1.7071254 -0.04705096 -1.3238469 -408.50744 0 874600 -408.50744 -408.50744 0.62138054 0.92089512 -0.16197036 1.1052169 -408.50744 0 874700 -408.50744 -408.50744 0.063728658 0.045250259 0.060957304 0.084978411 -408.50744 0 874800 -408.50744 -408.50744 0.00082583707 0.00049199853 0.00065774692 0.0013277658 -408.50744 0 874900 -408.50744 -408.50744 2.5339677e-05 2.4370525e-05 2.5760158e-05 2.5888346e-05 -408.50744 0 874924 -408.50744 -408.50744 -1.0549067e-05 5.8438152e-06 1.2333696e-05 -4.9824713e-05 -408.50744 0 Loop time of 0.658938 on 1 procs for 597 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 = -408.506849118 -408.507435375 -408.507435375 Force two-norm initial, final = 0.361697 4.43977e-08 Force max component initial, final = 0.307775 4.26448e-08 Final line search alpha, max atom move = 1 4.26448e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5551 | 0.5551 | 0.5551 | 0.0 | 84.24 Neigh | 0.033274 | 0.033274 | 0.033274 | 0.0 | 5.05 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 2.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.07 Other | | 0.05101 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 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 : 874924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874924 -408.54556 -408.54556 -146.34883 188.44153 -177.71956 -449.76846 -408.54556 0 875000 -408.54651 -408.54651 12.353423 23.875205 -6.9573693 20.142434 -408.54651 0 875100 -408.54653 -408.54653 0.95095264 1.1720745 1.5271985 0.1535849 -408.54653 0 875200 -408.54653 -408.54653 0.027097187 0.037726732 0.042503131 0.001061698 -408.54653 0 875300 -408.54653 -408.54653 -5.9145869e-05 0.00051592285 0.00050139557 -0.001194756 -408.54653 0 875400 -408.54653 -408.54653 -2.3896429e-07 7.4934396e-07 -1.4994435e-06 3.3206636e-08 -408.54653 0 875417 -408.54653 -408.54653 2.1537647e-07 -1.2132079e-05 4.1629109e-07 1.2361917e-05 -408.54653 0 Loop time of 0.556214 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.545563544 -408.546529151 -408.546529151 Force two-norm initial, final = 0.459289 1.48895e-08 Force max component initial, final = 0.38489 1.05797e-08 Final line search alpha, max atom move = 1 1.05797e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46785 | 0.46785 | 0.46785 | 0.0 | 84.11 Neigh | 0.028091 | 0.028091 | 0.028091 | 0.0 | 5.05 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 2.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.08 Other | | 0.04354 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 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 : 875417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875417 -408.59072 -408.59072 -168.0285 232.29629 -219.43027 -516.95152 -408.59072 0 875500 -408.592 -408.592 45.072286 7.0688518 68.651188 59.496817 -408.592 0 875600 -408.59202 -408.59202 1.054474 1.9777645 0.1453975 1.04026 -408.59202 0 875700 -408.59202 -408.59202 -0.5832788 -0.8704306 -0.71705137 -0.16235442 -408.59202 0 875800 -408.59202 -408.59202 0.023029045 0.031830197 0.019163496 0.018093443 -408.59202 0 875900 -408.59202 -408.59202 0.001044364 0.0013757606 0.0009137262 0.00084360519 -408.59202 0 876000 -408.59202 -408.59202 1.3590951e-07 1.2215689e-07 -1.2910222e-08 2.9848186e-07 -408.59202 0 876091 -408.59202 -408.59202 -5.8014777e-09 -5.5978995e-09 -5.4515435e-09 -6.3549901e-09 -408.59202 0 Loop time of 0.754594 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.59071771 -408.592018695 -408.592018695 Force two-norm initial, final = 0.537306 1.27466e-11 Force max component initial, final = 0.442326 5.43819e-12 Final line search alpha, max atom move = 1 5.43819e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63739 | 0.63739 | 0.63739 | 0.0 | 84.47 Neigh | 0.035927 | 0.035927 | 0.035927 | 0.0 | 4.76 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 2.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.05871 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 876091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876091 -408.63903 -408.63903 -177.65798 263.4157 -252.82143 -543.5682 -408.63903 0 876100 -408.64006 -408.64006 54.765261 21.79049 169.54405 -27.03876 -408.64006 0 876200 -408.64049 -408.64049 6.5203022 12.199628 1.8913742 5.4699046 -408.64049 0 876300 -408.64049 -408.64049 -2.5952775 -1.9175437 -2.717376 -3.1509128 -408.64049 0 876400 -408.64049 -408.64049 -0.34870423 -0.11795263 -1.5968147 0.66865459 -408.64049 0 876500 -408.64049 -408.64049 -0.19534286 -0.2810991 -0.10338164 -0.20154783 -408.64049 0 876600 -408.64049 -408.64049 0.00071411942 0.0099822072 -0.0076602219 -0.000179627 -408.64049 0 876700 -408.64049 -408.64049 4.6631214e-05 -0.00052305072 0.00068462383 -2.1679465e-05 -408.64049 0 876789 -408.64049 -408.64049 1.4475116e-05 7.9967271e-05 5.0679194e-05 -8.7221116e-05 -408.64049 0 Loop time of 0.744165 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.639031311 -408.640492151 -408.640492151 Force two-norm initial, final = 0.578063 1.1098e-07 Force max component initial, final = 0.465034 7.46284e-08 Final line search alpha, max atom move = 1 7.46284e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62449 | 0.62449 | 0.62449 | 0.0 | 83.92 Neigh | 0.041731 | 0.041731 | 0.041731 | 0.0 | 5.61 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 2.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.05588 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 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 : 876789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876789 -408.68439 -408.68439 -161.86437 293.07283 -272.67901 -505.98692 -408.68439 0 876800 -408.68536 -408.68536 -192.93917 -84.19559 -336.27924 -158.3427 -408.68536 0 876900 -408.6857 -408.6857 -6.0574243 -11.54243 -2.7631084 -3.8667347 -408.6857 0 877000 -408.68571 -408.68571 -0.3204457 -1.8613917 0.6543429 0.24571174 -408.68571 0 877100 -408.68571 -408.68571 0.019166235 0.028948698 0.012831212 0.015718795 -408.68571 0 877200 -408.68571 -408.68571 1.1216624e-05 -2.1535137e-06 -2.4319785e-05 6.012317e-05 -408.68571 0 877300 -408.68571 -408.68571 6.6977151e-09 -4.6311793e-08 -1.5456425e-08 8.1861363e-08 -408.68571 0 877307 -408.68571 -408.68571 -4.3257359e-09 -6.2970013e-09 -7.4419813e-09 7.6177481e-10 -408.68571 0 Loop time of 0.62323 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.684394213 -408.685707392 -408.685707392 Force two-norm initial, final = 0.568097 1.19887e-11 Force max component initial, final = 0.432818 6.36613e-12 Final line search alpha, max atom move = 1 6.36613e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5214 | 0.5214 | 0.5214 | 0.0 | 83.66 Neigh | 0.03266 | 0.03266 | 0.03266 | 0.0 | 5.24 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 2.94 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.08 Other | | 0.0502 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 877307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877307 -408.72188 -408.72188 -132.6293 294.99856 -282.09527 -410.79118 -408.72188 0 877400 -408.72276 -408.72276 -13.363805 -0.58448159 -13.211187 -26.295745 -408.72276 0 877500 -408.72277 -408.72277 0.60417496 -0.79848218 -0.76080698 3.3718141 -408.72277 0 877600 -408.72277 -408.72277 0.15663414 0.11179114 1.2733697 -0.91525848 -408.72277 0 877700 -408.72277 -408.72277 -0.13017137 -0.42187505 -0.10652426 0.13788522 -408.72277 0 877740 -408.72277 -408.72277 -0.0098489569 0.0032630056 -0.013664367 -0.01914551 -408.72277 0 Loop time of 0.496788 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.721875569 -408.722769962 -408.722769962 Force two-norm initial, final = 0.507295 3.22334e-05 Force max component initial, final = 0.351342 1.63765e-05 Final line search alpha, max atom move = 1 1.63765e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40175 | 0.40175 | 0.40175 | 0.0 | 80.87 Neigh | 0.040828 | 0.040828 | 0.040828 | 0.0 | 8.22 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.08 Other | | 0.03844 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 877740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877740 -408.74388 -408.74388 -75.441133 286.29948 -272.19113 -240.43175 -408.74388 0 877800 -408.74422 -408.74422 -6.3941111 -18.056242 -4.8538139 3.727723 -408.74422 0 877900 -408.74422 -408.74422 -0.10060351 -0.21895288 -0.10389374 0.021036093 -408.74422 0 878000 -408.74422 -408.74422 -0.094406831 0.077948748 -0.07063415 -0.29053509 -408.74422 0 878088 -408.74422 -408.74422 -0.029640109 -0.016383574 -0.017697242 -0.054839509 -408.74422 0 Loop time of 0.417802 on 1 procs for 348 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 = -408.743876341 -408.744224342 -408.744224342 Force two-norm initial, final = 0.400742 5.17938e-05 Force max component initial, final = 0.244841 4.69014e-05 Final line search alpha, max atom move = 1 4.69014e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35349 | 0.35349 | 0.35349 | 0.0 | 84.61 Neigh | 0.017646 | 0.017646 | 0.017646 | 0.0 | 4.22 Comm | 0.012011 | 0.012011 | 0.012011 | 0.0 | 2.87 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.08 Other | | 0.03426 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 878088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878088 -408.74459 -408.74459 0.09223138 252.36369 -244.74952 -7.3374759 -408.74459 0 878100 -408.74463 -408.74463 0.25868654 -0.30216385 -0.49401612 1.5722396 -408.74463 0 878200 -408.74463 -408.74463 -0.037312356 0.099071385 -0.062392132 -0.14861632 -408.74463 0 878300 -408.74463 -408.74463 -0.0090111406 -0.017142337 -0.002472582 -0.0074185027 -408.74463 0 878400 -408.74463 -408.74463 -0.016801004 -0.019902273 -0.02112463 -0.0093761095 -408.74463 0 878500 -408.74463 -408.74463 4.6097309e-05 5.2477794e-05 4.0064071e-05 4.5750062e-05 -408.74463 0 878600 -408.74463 -408.74463 -6.0871081e-08 -9.5033748e-09 -5.4318231e-08 -1.1879164e-07 -408.74463 0 878700 -408.74463 -408.74463 1.0539372e-08 5.1091343e-09 1.7555402e-08 8.9535795e-09 -408.74463 0 878727 -408.74463 -408.74463 1.4836324e-09 -1.1351552e-09 -8.7868916e-10 6.4647417e-09 -408.74463 0 Loop time of 0.739296 on 1 procs for 639 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 = -408.744585952 -408.7446326 -408.7446326 Force two-norm initial, final = 0.300698 5.86231e-12 Force max component initial, final = 0.215807 5.5283e-12 Final line search alpha, max atom move = 1 5.5283e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65048 | 0.65048 | 0.65048 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 2.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.06778 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878727 -408.71993 -408.71993 90.996642 197.26445 -200.51813 276.2436 -408.71993 0 878729 -408.71996 -408.71996 19.459527 109.21905 -202.94644 152.10597 -408.71996 0 Loop time of 0.0242958 on 1 procs for 2 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.71993364 -408.719955497 -408.719955497 Force two-norm initial, final = 0.34519 0.247389 Force max component initial, final = 0.236227 0.173563 Final line search alpha, max atom move = 1.09894e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020778 | 0.020778 | 0.020778 | 0.0 | 85.52 Neigh | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 3.72 Comm | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001879 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 878729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878729 -408.66733 -408.66733 212.76146 248.47961 -348.83241 738.63718 -408.66733 0 878800 -408.67063 -408.67063 -19.597534 -76.748827 -8.4681301 26.424355 -408.67063 0 878900 -408.67072 -408.67072 0.96392835 0.97276657 1.7329938 0.18602469 -408.67072 0 879000 -408.67072 -408.67072 -0.36442825 -0.73461594 0.4032709 -0.7619397 -408.67072 0 879100 -408.67072 -408.67072 -0.038934187 -0.081835286 -0.0025991163 -0.03236816 -408.67072 0 879200 -408.67072 -408.67072 -0.0016196155 -0.0018277835 -0.00039074278 -0.0026403201 -408.67072 0 879300 -408.67072 -408.67072 -4.0014471e-06 -8.2576093e-06 5.758199e-06 -9.5049312e-06 -408.67072 0 879362 -408.67072 -408.67072 -4.3740748e-07 -3.3668636e-06 -9.8818323e-07 3.0428244e-06 -408.67072 0 Loop time of 0.68744 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 = -408.667325989 -408.670716673 -408.670716673 Force two-norm initial, final = 0.765836 4.0448e-09 Force max component initial, final = 0.631671 2.8795e-09 Final line search alpha, max atom move = 1 2.8795e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58047 | 0.58047 | 0.58047 | 0.0 | 84.44 Neigh | 0.032807 | 0.032807 | 0.032807 | 0.0 | 4.77 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 2.90 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05358 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 879362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879362 -408.59764 -408.59764 268.87683 57.985472 -85.639445 834.28447 -408.59764 0 879400 -408.60057 -408.60057 58.24061 51.114073 41.70512 81.902639 -408.60057 0 879500 -408.60078 -408.60078 -0.26404712 0.52488822 2.8124549 -4.1294845 -408.60078 0 879600 -408.60078 -408.60078 -0.21679548 -0.34033832 -0.077168877 -0.23287923 -408.60078 0 879700 -408.60078 -408.60078 -0.010741389 -0.017870373 -0.0097528848 -0.0046009077 -408.60078 0 879800 -408.60078 -408.60078 -5.6023259e-07 -1.4670601e-06 6.2010822e-06 -6.4147198e-06 -408.60078 0 879900 -408.60078 -408.60078 1.2950716e-07 1.8614326e-07 6.9271411e-08 1.3310682e-07 -408.60078 0 879905 -408.60078 -408.60078 -1.4824992e-07 -1.7688314e-07 -1.5600461e-07 -1.1186201e-07 -408.60078 0 Loop time of 0.604728 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.597643534 -408.600779887 -408.600779887 Force two-norm initial, final = 0.752613 2.24467e-10 Force max component initial, final = 0.713582 1.51339e-10 Final line search alpha, max atom move = 1 1.51339e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 84.46 Neigh | 0.027696 | 0.027696 | 0.027696 | 0.0 | 4.58 Comm | 0.017599 | 0.017599 | 0.017599 | 0.0 | 2.91 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.04806 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 879905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879905 -408.51139 -408.51139 332.24363 -10.386637 -31.541368 1038.6589 -408.51139 0 880000 -408.51609 -408.51609 -1.332601 -10.038294 11.845546 -5.8050552 -408.51609 0 880100 -408.51611 -408.51611 -1.0348536 3.6048222 -0.42139596 -6.287987 -408.51611 0 880200 -408.51611 -408.51611 -0.089434034 0.025399879 -0.084149591 -0.20955239 -408.51611 0 880300 -408.51611 -408.51611 0.0022021236 -0.015372892 0.015936134 0.0060431284 -408.51611 0 880400 -408.51611 -408.51611 0.00017500613 8.9282782e-05 8.4206938e-05 0.00035152867 -408.51611 0 880500 -408.51611 -408.51611 -5.9592777e-08 -3.0611456e-07 1.5753469e-06 -1.4480107e-06 -408.51611 0 880600 -408.51611 -408.51611 -7.2690055e-09 -1.052793e-08 -1.4568824e-09 -9.8222035e-09 -408.51611 0 880627 -408.51611 -408.51611 -2.4090539e-09 5.8029915e-09 -1.4210321e-09 -1.1609121e-08 -408.51611 0 Loop time of 0.821912 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.511387403 -408.516108572 -408.516108572 Force two-norm initial, final = 0.930337 1.16148e-11 Force max component initial, final = 0.888573 9.92956e-12 Final line search alpha, max atom move = 1 9.92956e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7021 | 0.7021 | 0.7021 | 0.0 | 85.42 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 3.31 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 3.00 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.06706 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 880627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880627 -408.41736 -408.41736 373.69184 -65.029983 12.260535 1173.845 -408.41736 0 880700 -408.42311 -408.42311 33.253982 6.1165081 16.219877 77.425561 -408.42311 0 880800 -408.42317 -408.42317 -13.716311 -22.582572 -8.6700612 -9.8962992 -408.42317 0 880900 -408.42317 -408.42317 -0.02388731 1.2829302 -0.37063446 -0.9839577 -408.42317 0 881000 -408.42317 -408.42317 0.92172347 1.0043755 0.62615104 1.1346438 -408.42317 0 881100 -408.42317 -408.42317 0.050570932 0.049250102 0.043216273 0.059246421 -408.42317 0 881200 -408.42317 -408.42317 0.0012590724 0.0080205353 -0.0083557517 0.0041124337 -408.42317 0 881300 -408.42317 -408.42317 0.00010460807 0.00030060275 -9.811832e-05 0.00011133978 -408.42317 0 881400 -408.42317 -408.42317 -2.3065332e-08 -2.1239223e-09 -4.4296072e-08 -2.2776e-08 -408.42317 0 881441 -408.42317 -408.42317 6.1685139e-09 1.3334574e-08 -1.2000866e-09 6.3710546e-09 -408.42317 0 Loop time of 0.953569 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.41735934 -408.423171822 -408.423171822 Force two-norm initial, final = 1.05107 1.37922e-11 Force max component initial, final = 1.00449 1.14168e-11 Final line search alpha, max atom move = 1 1.14168e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80733 | 0.80733 | 0.80733 | 0.0 | 84.66 Neigh | 0.039113 | 0.039113 | 0.039113 | 0.0 | 4.10 Comm | 0.027686 | 0.027686 | 0.027686 | 0.0 | 2.90 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.09 Other | | 0.07844 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881441 -408.32302 -408.32302 384.96715 -100.92728 43.442697 1212.386 -408.32302 0 881480 -408.32882 -408.32882 -83.415495 -55.679634 -58.381176 -136.18567 -408.32882 0 Loop time of 0.075644 on 1 procs for 39 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.323015625 -408.328818534 -408.328818534 Force two-norm initial, final = 1.08776 0.136884 Force max component initial, final = 1.0378 0.116552 Final line search alpha, max atom move = 5.84643e-07 6.81411e-08 Iterations, force evaluations = 39 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056304 | 0.056304 | 0.056304 | 0.0 | 74.43 Neigh | 0.011498 | 0.011498 | 0.011498 | 0.0 | 15.20 Comm | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.06 Other | | 0.005262 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 881480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881480 -408.23199 -408.23199 294.67573 -183.16965 6.6190725 1060.5778 -408.23199 0 881500 -408.23744 -408.23744 -95.319557 -103.14158 -156.01666 -26.800439 -408.23744 0 881600 -408.23894 -408.23894 -1.4402881 6.7780244 5.3782955 -16.477184 -408.23894 0 881700 -408.23895 -408.23895 -0.35452988 -0.28644596 -5.1074296 4.3302859 -408.23895 0 881800 -408.23895 -408.23895 -0.53108431 -1.1582668 -0.74206569 0.30707958 -408.23895 0 881900 -408.23895 -408.23895 -0.16452239 -0.24755234 0.0079563827 -0.25397119 -408.23895 0 882000 -408.23895 -408.23895 -0.0097913868 -0.011966511 -0.0075118357 -0.0098958133 -408.23895 0 882022 -408.23895 -408.23895 -0.0038500138 -0.0026665666 -0.0078668817 -0.0010165933 -408.23895 0 Loop time of 0.663697 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.231990507 -408.238952298 -408.238952298 Force two-norm initial, final = 0.970155 7.2003e-06 Force max component initial, final = 0.908203 6.73816e-06 Final line search alpha, max atom move = 1 6.73816e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5291 | 0.5291 | 0.5291 | 0.0 | 79.72 Neigh | 0.063551 | 0.063551 | 0.063551 | 0.0 | 9.58 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.04999 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 882022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882022 -408.26559 -408.26559 -106.65935 -32.534688 49.0407 -336.48406 -408.26559 0 882100 -408.26609 -408.26609 -6.7912247 -9.6668737 -13.949975 3.2431745 -408.26609 0 882200 -408.26609 -408.26609 -0.84678119 0.011049714 0.099861136 -2.6512544 -408.26609 0 882300 -408.26609 -408.26609 0.013600645 0.17025036 -0.26482904 0.13538062 -408.26609 0 882400 -408.26609 -408.26609 0.019643581 -0.038982515 -0.1827829 0.28069616 -408.26609 0 882500 -408.26609 -408.26609 -4.7782703e-05 -0.00010674166 -0.00013717238 0.00010056593 -408.26609 0 882600 -408.26609 -408.26609 -1.7809799e-06 -8.2614666e-06 3.3198892e-06 -4.0136242e-07 -408.26609 0 882644 -408.26609 -408.26609 -4.0804578e-08 -5.2628352e-08 -3.2639876e-08 -3.7145507e-08 -408.26609 0 Loop time of 0.667506 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.26559072 -408.266094599 -408.266094599 Force two-norm initial, final = 0.304573 8.52398e-11 Force max component initial, final = 0.288223 4.50753e-11 Final line search alpha, max atom move = 1 4.50753e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57317 | 0.57317 | 0.57317 | 0.0 | 85.87 Neigh | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.42 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 2.80 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.05216 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 882644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882644 -408.18041 -408.18041 338.90187 -142.50903 81.116137 1078.0985 -408.18041 0 882700 -408.18483 -408.18483 27.870584 87.295334 -17.461088 13.777506 -408.18483 0 882800 -408.18497 -408.18497 1.0388675 0.05648563 1.0971469 1.9629699 -408.18497 0 882900 -408.18497 -408.18497 0.9196618 1.0977739 1.1853817 0.47582983 -408.18497 0 883000 -408.18497 -408.18497 0.088339853 -1.2768419 1.2016573 0.34020415 -408.18497 0 883100 -408.18497 -408.18497 0.088607486 0.26512064 -0.0058521113 0.006553934 -408.18497 0 883200 -408.18497 -408.18497 0.054713703 0.020944357 0.068375656 0.074821097 -408.18497 0 883300 -408.18497 -408.18497 0.004806764 0.0048538143 0.0061660287 0.0034004492 -408.18497 0 883400 -408.18497 -408.18497 -4.1248009e-07 0.00019961026 0.0001629961 -0.0003638438 -408.18497 0 883500 -408.18497 -408.18497 1.1266929e-10 1.7958053e-08 -1.0263337e-08 -7.356708e-09 -408.18497 0 883519 -408.18497 -408.18497 2.3373913e-08 3.8073137e-08 5.9983788e-09 2.6050223e-08 -408.18497 0 Loop time of 0.984988 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.180409544 -408.184968827 -408.184968827 Force two-norm initial, final = 0.972801 4.00533e-11 Force max component initial, final = 0.923372 3.26254e-11 Final line search alpha, max atom move = 1 3.26254e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83309 | 0.83309 | 0.83309 | 0.0 | 84.58 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 4.62 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 2.88 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.08 Other | | 0.0771 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 883519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883519 -408.10951 -408.10951 303.70434 -136.92661 79.967219 968.07242 -408.10951 0 883532 -408.11261 -408.11261 53.823061 -39.468613 57.15295 143.78485 -408.11261 0 Loop time of 0.047317 on 1 procs for 13 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.109513785 -408.112610241 -408.112610241 Force two-norm initial, final = 0.87446 0.142992 Force max component initial, final = 0.829398 0.123173 Final line search alpha, max atom move = 3.09702e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034672 | 0.034672 | 0.034672 | 0.0 | 73.28 Neigh | 0.007529 | 0.007529 | 0.007529 | 0.0 | 15.91 Comm | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.003453 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 883532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883532 -408.0466 -408.0466 323.74701 -162.89716 131.81616 1002.322 -408.0466 0 883600 -408.05162 -408.05162 -122.10275 -119.56847 -115.52501 -131.21476 -408.05162 0 883700 -408.05189 -408.05189 -0.11561104 -0.60370261 -0.28096952 0.53783901 -408.05189 0 883800 -408.05189 -408.05189 0.29837645 1.3433482 -0.16355351 -0.28466535 -408.05189 0 883900 -408.05189 -408.05189 -0.11748214 -0.20784226 -0.25641407 0.1118099 -408.05189 0 883959 -408.05189 -408.05189 -0.056081747 -0.035000461 -0.026125262 -0.10711952 -408.05189 0 Loop time of 0.476737 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.046604025 -408.051894825 -408.051894825 Force two-norm initial, final = 0.906454 0.000150631 Force max component initial, final = 0.858943 9.17899e-05 Final line search alpha, max atom move = 1 9.17899e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38969 | 0.38969 | 0.38969 | 0.0 | 81.74 Neigh | 0.03524 | 0.03524 | 0.03524 | 0.0 | 7.39 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.08 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.08 Other | | 0.03669 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 883959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883959 -408.00115 -408.00115 210.94542 -101.24141 63.998188 670.07947 -408.00115 0 883992 -408.00278 -408.00278 13.948895 17.350472 56.547841 -32.051627 -408.00278 0 Loop time of 0.062988 on 1 procs for 33 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.001152069 -408.002779915 -408.002779915 Force two-norm initial, final = 0.606133 0.0640642 Force max component initial, final = 0.574409 0.048484 Final line search alpha, max atom move = 1.57359e-06 7.62939e-08 Iterations, force evaluations = 33 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047148 | 0.047148 | 0.047148 | 0.0 | 74.85 Neigh | 0.0091949 | 0.0091949 | 0.0091949 | 0.0 | 14.60 Comm | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.11 Other | | 0.004442 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883992 -407.96482 -407.96482 173.3684 -59.369328 105.39734 474.07718 -407.96482 0 884000 -407.96572 -407.96572 -64.729273 -259.70117 70.392008 -4.8786566 -407.96572 0 884100 -407.96648 -407.96648 -27.35886 -30.489814 -33.370504 -18.216262 -407.96648 0 884200 -407.96648 -407.96648 -0.34661225 -2.618847 2.6650823 -1.0860721 -407.96648 0 884300 -407.96649 -407.96649 1.8719218 2.3303191 1.2345814 2.0508648 -407.96649 0 884400 -407.96649 -407.96649 0.16711883 0.72386443 0.21590786 -0.4384158 -407.96649 0 884500 -407.96649 -407.96649 0.084519404 0.069860739 0.0029855177 0.18071196 -407.96649 0 884573 -407.96649 -407.96649 -0.00061064444 0.010182377 0.034368168 -0.046382479 -407.96649 0 Loop time of 0.628165 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.964815008 -407.966486206 -407.966486206 Force two-norm initial, final = 0.44308 5.3578e-05 Force max component initial, final = 0.406469 3.97687e-05 Final line search alpha, max atom move = 1 3.97687e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5243 | 0.5243 | 0.5243 | 0.0 | 83.47 Neigh | 0.035127 | 0.035127 | 0.035127 | 0.0 | 5.59 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.01 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.08 Other | | 0.04922 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 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 : 884573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884573 -407.9424 -407.9424 102.20574 -50.131298 30.883866 325.86466 -407.9424 0 884600 -407.94279 -407.94279 -23.298855 -15.891014 -49.22161 -4.7839423 -407.94279 0 884700 -407.94283 -407.94283 0.81487934 1.369281 1.4821716 -0.40681455 -407.94283 0 884800 -407.94283 -407.94283 0.23932779 0.69872226 -0.43133495 0.45059608 -407.94283 0 884900 -407.94283 -407.94283 0.17262759 -0.051230207 0.50887227 0.060240708 -407.94283 0 885000 -407.94283 -407.94283 -0.018347229 -0.0090309222 -0.041137263 -0.0048735032 -407.94283 0 885100 -407.94283 -407.94283 1.006126e-05 -0.00010676548 6.8989888e-05 6.795937e-05 -407.94283 0 885200 -407.94283 -407.94283 -4.6010914e-08 -3.6346826e-07 2.1906138e-07 6.3741297e-09 -407.94283 0 885291 -407.94283 -407.94283 1.6612162e-08 1.0525808e-08 1.5021197e-08 2.428948e-08 -407.94283 0 Loop time of 0.754224 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.942395578 -407.942830556 -407.942830556 Force two-norm initial, final = 0.294691 2.62281e-11 Force max component initial, final = 0.279445 2.08289e-11 Final line search alpha, max atom move = 1 2.08289e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65323 | 0.65323 | 0.65323 | 0.0 | 86.61 Neigh | 0.017685 | 0.017685 | 0.017685 | 0.0 | 2.34 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.81 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.06129 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885291 -407.93144 -407.93144 49.452589 -20.532978 16.003901 152.88684 -407.93144 0 885300 -407.93151 -407.93151 -5.768521 -80.319798 13.248087 49.766148 -407.93151 0 885400 -407.93154 -407.93154 -0.46607902 -0.10268719 -0.63641706 -0.65913281 -407.93154 0 885500 -407.93154 -407.93154 -0.36547104 -0.10395407 -0.44896214 -0.5434969 -407.93154 0 885600 -407.93154 -407.93154 -0.17156251 -0.022726135 -0.2241428 -0.26781858 -407.93154 0 885677 -407.93154 -407.93154 0.0011147117 -0.024097617 -0.010342979 0.037784731 -407.93154 0 Loop time of 0.407754 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.93144278 -407.931537405 -407.931537405 Force two-norm initial, final = 0.137861 4.02678e-05 Force max component initial, final = 0.131122 3.24054e-05 Final line search alpha, max atom move = 1 3.24054e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34942 | 0.34942 | 0.34942 | 0.0 | 85.69 Neigh | 0.013569 | 0.013569 | 0.013569 | 0.0 | 3.33 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 2.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.08 Other | | 0.03257 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885677 -407.9334 -407.9334 -7.8313862 4.7373458 -2.8978233 -25.333681 -407.9334 0 885700 -407.9334 -407.9334 -0.38661822 -2.2998159 0.8527319 0.28722937 -407.9334 0 885800 -407.9334 -407.9334 0.084331228 -0.010245266 -0.044188188 0.30742714 -407.9334 0 885900 -407.9334 -407.9334 0.18166799 0.063364743 0.18298439 0.29865484 -407.9334 0 886000 -407.9334 -407.9334 0.051893658 -0.11551173 0.11316788 0.15802483 -407.9334 0 886100 -407.9334 -407.9334 -0.010148408 0.0011541658 -0.0004322238 -0.031167166 -407.9334 0 886200 -407.9334 -407.9334 1.1807391e-07 6.1896998e-06 -1.2485744e-06 -4.5869037e-06 -407.9334 0 886300 -407.9334 -407.9334 4.0361163e-09 -4.7070292e-09 1.8099507e-08 -1.2841292e-09 -407.9334 0 886305 -407.9334 -407.9334 -3.6161444e-08 -8.1625546e-08 -5.8274661e-09 -2.103132e-08 -407.9334 0 Loop time of 0.703406 on 1 procs for 628 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 = -407.933397205 -407.933399927 -407.933399927 Force two-norm initial, final = 0.0230791 7.44133e-11 Force max component initial, final = 0.0217284 7.00083e-11 Final line search alpha, max atom move = 1 7.00083e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62202 | 0.62202 | 0.62202 | 0.0 | 88.43 Neigh | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.19 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 2.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.05965 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 886305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886305 -407.94842 -407.94842 -65.238474 31.053294 -19.429984 -207.33873 -407.94842 0 886400 -407.94858 -407.94858 0.41852138 1.0608322 -1.7424741 1.937206 -407.94858 0 886500 -407.94859 -407.94859 0.25610359 -0.27015976 0.83807191 0.20039862 -407.94859 0 886600 -407.94859 -407.94859 -0.059293959 -0.06607238 -0.053889264 -0.057920234 -407.94859 0 886697 -407.94859 -407.94859 -0.0013567571 -0.01209958 -0.016503611 0.024532919 -407.94859 0 Loop time of 0.443343 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.948415925 -407.948586993 -407.948586993 Force two-norm initial, final = 0.186804 2.79958e-05 Force max component initial, final = 0.17783 2.10418e-05 Final line search alpha, max atom move = 1 2.10418e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37809 | 0.37809 | 0.37809 | 0.0 | 85.28 Neigh | 0.015831 | 0.015831 | 0.015831 | 0.0 | 3.57 Comm | 0.012872 | 0.012872 | 0.012872 | 0.0 | 2.90 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.0361 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 886697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886697 -407.97498 -407.97498 -111.73236 57.230168 -31.693839 -360.73342 -407.97498 0 886700 -407.97505 -407.97505 104.82349 -95.251232 82.199982 327.52172 -407.97505 0 886800 -407.97593 -407.97593 1.3856241 1.0928451 1.1940479 1.8699794 -407.97593 0 886900 -407.97593 -407.97593 0.48449747 0.0071208536 0.71703825 0.7293333 -407.97593 0 887000 -407.97593 -407.97593 0.29875492 0.35712124 -0.062243051 0.60138657 -407.97593 0 887100 -407.97593 -407.97593 -0.00014568568 0.0092408414 -0.0065251746 -0.0031527238 -407.97593 0 887195 -407.97593 -407.97593 0.0029799023 0.0030870751 0.0028292282 0.0030234036 -407.97593 0 Loop time of 0.554 on 1 procs for 498 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 = -407.974982367 -407.975929386 -407.975929386 Force two-norm initial, final = 0.326379 4.43307e-06 Force max component initial, final = 0.309372 2.64708e-06 Final line search alpha, max atom move = 1 2.64708e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46526 | 0.46526 | 0.46526 | 0.0 | 83.98 Neigh | 0.027825 | 0.027825 | 0.027825 | 0.0 | 5.02 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 2.97 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.08 Other | | 0.04389 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 887195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887195 -408.01493 -408.01493 -165.73704 77.951178 -51.431585 -523.73073 -408.01493 0 887200 -408.01567 -408.01567 -142.90327 -322.18594 223.63013 -330.154 -408.01567 0 887300 -408.01612 -408.01612 -3.1050672 -0.51709343 -12.507692 3.7095841 -408.01612 0 887400 -408.01612 -408.01612 -0.44263468 0.20803885 -0.36643777 -1.1695051 -408.01612 0 887500 -408.01612 -408.01612 -0.04045276 -0.65311517 0.081150912 0.45060597 -408.01612 0 887600 -408.01612 -408.01612 0.0058984387 -0.024236698 0.011702337 0.030229677 -408.01612 0 887700 -408.01612 -408.01612 0.006763905 -0.033301059 -0.019443714 0.073036488 -408.01612 0 887800 -408.01612 -408.01612 0.0064687709 0.010695226 0.0035482539 0.0051628326 -408.01612 0 887900 -408.01612 -408.01612 3.8517404e-07 -2.8332435e-07 -3.7873163e-05 3.9312009e-05 -408.01612 0 888000 -408.01612 -408.01612 4.5233166e-08 4.424092e-08 6.9618854e-08 2.1839723e-08 -408.01612 0 888100 -408.01612 -408.01612 2.65344e-08 3.3768881e-08 1.2099051e-08 3.3735268e-08 -408.01612 0 888121 -408.01612 -408.01612 -1.013925e-08 1.7608367e-08 -1.1293521e-08 -3.6732595e-08 -408.01612 0 Loop time of 0.998492 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.01492872 -408.016120535 -408.016120535 Force two-norm initial, final = 0.47347 3.98668e-11 Force max component initial, final = 0.449106 3.15001e-11 Final line search alpha, max atom move = 1 3.15001e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86132 | 0.86132 | 0.86132 | 0.0 | 86.26 Neigh | 0.026949 | 0.026949 | 0.026949 | 0.0 | 2.70 Comm | 0.028331 | 0.028331 | 0.028331 | 0.0 | 2.84 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.08085 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 888121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888121 -408.06663 -408.06663 -212.68266 98.78687 -64.924008 -671.91085 -408.06663 0 888172 -408.06893 -408.06893 13.119407 27.703873 -21.334566 32.988915 -408.06893 0 Loop time of 0.0861449 on 1 procs for 51 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.066630063 -408.068933401 -408.068933401 Force two-norm initial, final = 0.60736 0.0435106 Force max component initial, final = 0.576069 0.0282854 Final line search alpha, max atom move = 5.39458e-06 1.52588e-07 Iterations, force evaluations = 51 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060385 | 0.060385 | 0.060385 | 0.0 | 70.10 Neigh | 0.017082 | 0.017082 | 0.017082 | 0.0 | 19.83 Comm | 0.0031025 | 0.0031025 | 0.0031025 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.06 Other | | 0.005521 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888172 -408.13028 -408.13028 -242.35819 137.94275 -92.673411 -772.34392 -408.13028 0 888200 -408.13293 -408.13293 26.764215 93.483574 28.133541 -41.324468 -408.13293 0 888300 -408.13329 -408.13329 -1.3006887 0.30297685 -2.3510186 -1.8540243 -408.13329 0 888400 -408.1333 -408.1333 -3.2219221 -5.0072741 -3.6060503 -1.0524419 -408.1333 0 888500 -408.1333 -408.1333 -0.26413616 -0.74165781 -0.06786442 0.017113746 -408.1333 0 888600 -408.1333 -408.1333 0.7900115 1.1772141 1.3926159 -0.19979559 -408.1333 0 888700 -408.1333 -408.1333 0.073912698 0.1340865 -0.27271751 0.36036911 -408.1333 0 888800 -408.1333 -408.1333 0.23616143 0.12094161 0.51808753 0.069455158 -408.1333 0 888900 -408.1333 -408.1333 -0.64258864 -0.71260594 -0.92567629 -0.28948369 -408.1333 0 889000 -408.1333 -408.1333 -0.0053893386 -0.01294991 -0.037144273 0.033926167 -408.1333 0 889100 -408.1333 -408.1333 -0.0012997289 -0.0028366018 -0.0010504201 -1.2164927e-05 -408.1333 0 889169 -408.1333 -408.1333 4.0829625e-06 2.0908906e-05 9.7313406e-06 -1.8391359e-05 -408.1333 0 Loop time of 1.18366 on 1 procs for 997 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 = -408.13028068 -408.133298144 -408.133298144 Force two-norm initial, final = 0.703659 4.20355e-08 Force max component initial, final = 0.662018 1.79148e-08 Final line search alpha, max atom move = 1 1.79148e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 86.73 Neigh | 0.031526 | 0.031526 | 0.031526 | 0.0 | 2.66 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 2.72 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.08 Other | | 0.09219 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 889169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889169 -408.20428 -408.20428 -291.41604 119.44037 -76.171644 -917.51685 -408.20428 0 889200 -408.20782 -408.20782 -8.0292209 -13.418269 -13.169316 2.4999225 -408.20782 0 889300 -408.20812 -408.20812 0.096162241 0.61938847 0.71302224 -1.043924 -408.20812 0 889400 -408.20812 -408.20812 0.52271203 0.65956335 1.6206699 -0.71209711 -408.20812 0 889500 -408.20812 -408.20812 0.11250961 0.076992303 0.30034124 -0.039804706 -408.20812 0 889600 -408.20812 -408.20812 -0.26577634 -0.20413772 -0.35555274 -0.23763856 -408.20812 0 889700 -408.20812 -408.20812 -0.18389038 -0.2958125 -0.11628365 -0.139575 -408.20812 0 889800 -408.20812 -408.20812 -0.026066488 -0.052657057 -0.0074397974 -0.018102608 -408.20812 0 889900 -408.20812 -408.20812 -0.032387748 -0.029781966 -0.037811976 -0.0295693 -408.20812 0 890000 -408.20812 -408.20812 -1.0410899e-05 -5.2683499e-06 -3.3733716e-06 -2.2590974e-05 -408.20812 0 890011 -408.20812 -408.20812 7.0688194e-06 2.2103895e-05 9.8688057e-06 -1.0766243e-05 -408.20812 0 Loop time of 1.07788 on 1 procs for 842 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 = -408.204280344 -408.208122887 -408.208122887 Force two-norm initial, final = 0.827332 3.04565e-08 Force max component initial, final = 0.786249 1.89327e-08 Final line search alpha, max atom move = 1 1.89327e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90058 | 0.90058 | 0.90058 | 0.0 | 83.55 Neigh | 0.047485 | 0.047485 | 0.047485 | 0.0 | 4.41 Comm | 0.029386 | 0.029386 | 0.029386 | 0.0 | 2.73 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.09937 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 890011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890011 -408.2867 -408.2867 -317.14478 122.72092 -74.670912 -999.48434 -408.2867 0 890100 -408.29132 -408.29132 18.487915 51.671765 75.334333 -71.542354 -408.29132 0 890200 -408.29134 -408.29134 1.942854 1.6684186 2.658936 1.5012075 -408.29134 0 890300 -408.29134 -408.29134 0.56839316 1.3219633 1.4782906 -1.0950744 -408.29134 0 890400 -408.29134 -408.29134 0.016208079 0.033363595 0.039725807 -0.024465165 -408.29134 0 890500 -408.29134 -408.29134 0.00021087596 0.0002027125 0.00023548202 0.00019443336 -408.29134 0 890552 -408.29134 -408.29134 0.00018906223 0.00017511475 -0.00034536967 0.00073744162 -408.29134 0 Loop time of 0.742151 on 1 procs for 541 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 = -408.286701202 -408.291344133 -408.291344133 Force two-norm initial, final = 0.900422 7.25156e-07 Force max component initial, final = 0.856232 6.31837e-07 Final line search alpha, max atom move = 1 6.31837e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6095 | 0.6095 | 0.6095 | 0.0 | 82.13 Neigh | 0.036549 | 0.036549 | 0.036549 | 0.0 | 4.92 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 2.58 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.07628 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 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 : 890552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890552 -408.3749 -408.3749 -331.53453 112.75839 -65.447603 -1041.9144 -408.3749 0 890600 -408.37984 -408.37984 -3.3183775 2.955036 8.1521362 -21.062305 -408.37984 0 890700 -408.38003 -408.38003 -1.5463166 -3.5021307 1.6468198 -2.783639 -408.38003 0 890800 -408.38004 -408.38004 -0.37658111 -0.23629797 -0.27024469 -0.62320067 -408.38004 0 890900 -408.38004 -408.38004 0.51738231 0.78589596 0.89493762 -0.12868664 -408.38004 0 891000 -408.38004 -408.38004 0.012882855 0.071466462 0.049334257 -0.082152153 -408.38004 0 891100 -408.38004 -408.38004 -0.0068327225 0.015828876 0.01471688 -0.051043923 -408.38004 0 891200 -408.38004 -408.38004 -0.028209807 -0.010927594 -0.0084652592 -0.065236566 -408.38004 0 891218 -408.38004 -408.38004 0.0032884465 0.0033634072 0.021562192 -0.01506026 -408.38004 0 Loop time of 0.91091 on 1 procs for 666 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 = -408.374901939 -408.380038438 -408.380038438 Force two-norm initial, final = 0.937106 2.47371e-05 Force max component initial, final = 0.892296 1.84609e-05 Final line search alpha, max atom move = 1 1.84609e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73035 | 0.73035 | 0.73035 | 0.0 | 80.18 Neigh | 0.067721 | 0.067721 | 0.067721 | 0.0 | 7.43 Comm | 0.029412 | 0.029412 | 0.029412 | 0.0 | 3.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.08259 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 891218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891218 -408.46462 -408.46462 -329.77556 89.717298 -46.275082 -1032.7689 -408.46462 0 891300 -408.46967 -408.46967 -20.713333 24.751686 -37.094241 -49.797443 -408.46967 0 891400 -408.46974 -408.46974 -3.3825789 -6.503254 -4.1196549 0.4751721 -408.46974 0 891500 -408.46974 -408.46974 -6.4900843 -9.9679094 -5.2916617 -4.2106819 -408.46974 0 891600 -408.46975 -408.46975 -4.0547189 -9.2710287 -1.4065777 -1.4865502 -408.46975 0 891700 -408.46975 -408.46975 0.062296151 0.011144996 -0.41873811 0.59448157 -408.46975 0 891800 -408.46975 -408.46975 0.18124709 0.098896263 0.026463962 0.41838105 -408.46975 0 891900 -408.46975 -408.46975 0.024001361 0.14557416 0.081960828 -0.1555309 -408.46975 0 892000 -408.46975 -408.46975 0.00068442098 -0.0012783887 0.00053944833 0.0027922033 -408.46975 0 892100 -408.46975 -408.46975 0.00037782034 0.00056519974 0.00025963627 0.00030862502 -408.46975 0 892200 -408.46975 -408.46975 9.1218297e-06 -2.2279728e-06 1.5643331e-05 1.3950131e-05 -408.46975 0 892228 -408.46975 -408.46975 4.8970874e-07 -4.6452537e-06 4.5604102e-06 1.5539697e-06 -408.46975 0 Loop time of 1.31669 on 1 procs for 1010 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 = -408.464622034 -408.469753078 -408.469753078 Force two-norm initial, final = 0.92696 5.77958e-09 Force max component initial, final = 0.884179 3.97479e-09 Final line search alpha, max atom move = 1 3.97479e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 84.62 Neigh | 0.062106 | 0.062106 | 0.062106 | 0.0 | 4.72 Comm | 0.034499 | 0.034499 | 0.034499 | 0.0 | 2.62 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.07 Other | | 0.1048 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 892228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892228 -408.55053 -408.55053 -310.62609 51.272071 -19.271404 -963.87892 -408.55053 0 892300 -408.55498 -408.55498 -13.92096 4.3207464 -34.405653 -11.677973 -408.55498 0 892400 -408.55505 -408.55505 0.37673476 0.4202484 0.43114858 0.27880729 -408.55505 0 892500 -408.55505 -408.55505 0.44655369 0.56984998 0.45688593 0.31292515 -408.55505 0 892600 -408.55505 -408.55505 -0.0090291718 -0.033469048 -0.01650163 0.022883162 -408.55505 0 892700 -408.55505 -408.55505 0.00010217094 8.6832704e-05 0.00012297473 9.6705385e-05 -408.55505 0 892800 -408.55505 -408.55505 -5.4999856e-09 -9.0174517e-08 -9.0967289e-08 1.6464185e-07 -408.55505 0 892843 -408.55505 -408.55505 -1.6466203e-08 -3.1297414e-08 -7.0183255e-09 -1.1082868e-08 -408.55505 0 Loop time of 0.814309 on 1 procs for 615 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 = -408.550532382 -408.555049807 -408.555049807 Force two-norm initial, final = 0.86313 3.2432e-11 Force max component initial, final = 0.824946 2.67733e-11 Final line search alpha, max atom move = 1 2.67733e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66307 | 0.66307 | 0.66307 | 0.0 | 81.43 Neigh | 0.055661 | 0.055661 | 0.055661 | 0.0 | 6.84 Comm | 0.023096 | 0.023096 | 0.023096 | 0.0 | 2.84 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.08 Other | | 0.07175 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 892843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892843 -408.62504 -408.62504 -264.43479 -0.49487078 26.815766 -819.62528 -408.62504 0 892900 -408.62826 -408.62826 55.46559 42.735353 49.640717 74.0207 -408.62826 0 893000 -408.62834 -408.62834 2.6710201 3.457052 1.9068181 2.6491902 -408.62834 0 893100 -408.62835 -408.62835 -0.83113867 0.089265954 -1.8747342 -0.70794779 -408.62835 0 893200 -408.62835 -408.62835 0.80797058 1.2393402 0.22222049 0.96235104 -408.62835 0 893300 -408.62835 -408.62835 -0.037107542 0.0042095538 0.023877455 -0.13940964 -408.62835 0 893400 -408.62835 -408.62835 0.016306607 0.057503615 -0.0064660143 -0.0021177789 -408.62835 0 893500 -408.62835 -408.62835 -0.00045893195 0.017242377 -0.016028795 -0.0025903779 -408.62835 0 893600 -408.62835 -408.62835 -0.00027898959 -0.00029111539 -0.00027947125 -0.00026638214 -408.62835 0 893678 -408.62835 -408.62835 -7.0941665e-08 3.0486797e-08 -2.3232139e-07 -1.0990404e-08 -408.62835 0 Loop time of 1.04692 on 1 procs for 835 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 = -408.625042836 -408.628346634 -408.628346634 Force two-norm initial, final = 0.733924 3.67779e-10 Force max component initial, final = 0.70129 1.98728e-10 Final line search alpha, max atom move = 1 1.98728e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88981 | 0.88981 | 0.88981 | 0.0 | 84.99 Neigh | 0.047802 | 0.047802 | 0.047802 | 0.0 | 4.57 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 2.81 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.07898 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 893678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893678 -408.68149 -408.68149 -198.66542 -64.540995 79.482613 -610.93787 -408.68149 0 893700 -408.68371 -408.68371 0.32870276 -4.6465738 18.990548 -13.357866 -408.68371 0 893800 -408.68391 -408.68391 2.8411329 3.5353557 -3.1947936 8.1828365 -408.68391 0 893900 -408.68391 -408.68391 0.072289446 -0.093496698 0.47905936 -0.16869432 -408.68391 0 894000 -408.68391 -408.68391 0.16218137 -0.14894581 0.3744981 0.26099182 -408.68391 0 894100 -408.68391 -408.68391 0.014087596 -0.021032729 0.0015089717 0.061786547 -408.68391 0 894200 -408.68391 -408.68391 5.7908968e-05 0.00086728188 -0.00039288975 -0.00030066523 -408.68391 0 894300 -408.68391 -408.68391 5.6261109e-05 7.0099306e-05 2.5990616e-05 7.2693404e-05 -408.68391 0 894400 -408.68391 -408.68391 2.1069343e-06 1.9423471e-06 1.9212183e-06 2.4572375e-06 -408.68391 0 894469 -408.68391 -408.68391 -1.8196123e-09 -2.5895821e-12 -3.549006e-09 -1.9072413e-09 -408.68391 0 Loop time of 1.23643 on 1 procs for 791 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 = -408.681486323 -408.683911832 -408.683911832 Force two-norm initial, final = 0.554143 4.96222e-12 Force max component initial, final = 0.522614 3.03517e-12 Final line search alpha, max atom move = 1 3.03517e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 85.92 Neigh | 0.049742 | 0.049742 | 0.049742 | 0.0 | 4.02 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 2.31 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.09482 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 894469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894469 -408.71447 -408.71447 -112.67487 -127.60551 138.23166 -348.65074 -408.71447 0 894500 -408.71503 -408.71503 31.455003 24.907169 34.230063 35.227777 -408.71503 0 894600 -408.71508 -408.71508 -0.62830644 -0.93206896 -0.77737306 -0.17547731 -408.71508 0 894700 -408.71508 -408.71508 -0.4284114 -0.027650486 -0.60916183 -0.64842188 -408.71508 0 894771 -408.71508 -408.71508 -0.00024438745 0.012845868 -0.00022979893 -0.013349232 -408.71508 0 Loop time of 0.368327 on 1 procs for 302 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 = -408.714467665 -408.715077873 -408.715077873 Force two-norm initial, final = 0.351586 2.10151e-05 Force max component initial, final = 0.298197 1.14184e-05 Final line search alpha, max atom move = 1 1.14184e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30333 | 0.30333 | 0.30333 | 0.0 | 82.35 Neigh | 0.025865 | 0.025865 | 0.025865 | 0.0 | 7.02 Comm | 0.011021 | 0.011021 | 0.011021 | 0.0 | 2.99 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.08 Other | | 0.02776 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 894771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894771 -408.72198 -408.72198 -28.040826 -204.05602 186.61086 -66.677319 -408.72198 0 894800 -408.72203 -408.72203 7.2168454 9.8716432 12.705978 -0.92708522 -408.72203 0 894900 -408.72203 -408.72203 -0.34883332 -0.48264051 -0.25626184 -0.30759759 -408.72203 0 895000 -408.72203 -408.72203 -0.0076093598 -0.0044467473 -0.01352022 -0.0048611126 -408.72203 0 895100 -408.72203 -408.72203 -0.012088943 -0.0093133323 -0.019190631 -0.0077628661 -408.72203 0 895200 -408.72203 -408.72203 -0.00018589669 -0.00021004997 -0.00014402569 -0.00020361441 -408.72203 0 895300 -408.72203 -408.72203 8.4913493e-08 2.9206083e-07 2.9191471e-07 -3.2923506e-07 -408.72203 0 895393 -408.72203 -408.72203 -9.8751233e-09 5.5808267e-10 -4.3030577e-08 1.2847125e-08 -408.72203 0 Loop time of 0.719187 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.721978896 -408.722030895 -408.722030895 Force two-norm initial, final = 0.244052 4.19341e-11 Force max component initial, final = 0.174511 3.67932e-11 Final line search alpha, max atom move = 1 3.67932e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63176 | 0.63176 | 0.63176 | 0.0 | 87.84 Neigh | 0.007179 | 0.007179 | 0.007179 | 0.0 | 1.00 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 2.73 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.09 Other | | 0.05989 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895393 -408.70556 -408.70556 57.638787 -251.40505 235.30069 189.02072 -408.70556 0 895400 -408.70573 -408.70573 -20.994137 -26.999201 -19.209513 -16.773696 -408.70573 0 895500 -408.70578 -408.70578 -1.6311315 -0.99704696 -1.5404914 -2.3558563 -408.70578 0 895600 -408.70578 -408.70578 -0.15683242 -0.28934093 -0.5551817 0.37402535 -408.70578 0 895700 -408.70578 -408.70578 0.33419479 0.32752861 0.40572175 0.26933402 -408.70578 0 895800 -408.70578 -408.70578 -0.0083566786 -0.022811123 0.0074907299 -0.009749643 -408.70578 0 895900 -408.70578 -408.70578 -3.8880758e-06 2.3128455e-06 -2.3470972e-07 -1.3742363e-05 -408.70578 0 896000 -408.70578 -408.70578 -1.3519205e-09 4.8095025e-08 1.0757422e-08 -6.2908208e-08 -408.70578 0 896009 -408.70578 -408.70578 -2.1150223e-08 -1.526202e-08 -3.6013213e-08 -1.2175435e-08 -408.70578 0 Loop time of 0.725213 on 1 procs for 616 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.70556134 -408.70577956 -408.70577956 Force two-norm initial, final = 0.33976 4.98622e-11 Force max component initial, final = 0.215 3.07937e-11 Final line search alpha, max atom move = 1 3.07937e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63329 | 0.63329 | 0.63329 | 0.0 | 87.33 Neigh | 0.015122 | 0.015122 | 0.015122 | 0.0 | 2.09 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 2.66 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.05672 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 896009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896009 -408.67025 -408.67025 128.94929 -279.18562 262.42535 403.60814 -408.67025 0 896100 -408.67106 -408.67106 -0.23187097 3.0828466 0.44744859 -4.2259081 -408.67106 0 896200 -408.67107 -408.67107 1.1023793 2.0424996 1.9579409 -0.69330247 -408.67107 0 896300 -408.67107 -408.67107 0.34187173 0.55447479 0.43444461 0.03669578 -408.67107 0 896400 -408.67107 -408.67107 -0.23041548 -0.79457237 0.16642437 -0.063098444 -408.67107 0 896500 -408.67107 -408.67107 0.090152792 0.088978724 0.089313964 0.092165689 -408.67107 0 896600 -408.67107 -408.67107 0.00057249352 0.00037823909 -0.00042798963 0.0017672311 -408.67107 0 896700 -408.67107 -408.67107 -0.00035542902 -0.00022345529 -0.00059711478 -0.00024571699 -408.67107 0 896800 -408.67107 -408.67107 4.2650088e-08 2.7368224e-08 5.3925455e-08 4.6656584e-08 -408.67107 0 896899 -408.67107 -408.67107 -5.3932983e-09 -1.0479648e-08 -1.0885289e-08 5.1850422e-09 -408.67107 0 Loop time of 1.03878 on 1 procs for 890 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 = -408.670250691 -408.671066034 -408.671066034 Force two-norm initial, final = 0.487995 1.42428e-11 Force max component initial, final = 0.345179 9.3086e-12 Final line search alpha, max atom move = 1 9.3086e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90303 | 0.90303 | 0.90303 | 0.0 | 86.93 Neigh | 0.021484 | 0.021484 | 0.021484 | 0.0 | 2.07 Comm | 0.028537 | 0.028537 | 0.028537 | 0.0 | 2.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.09 Other | | 0.08465 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896899 -408.62351 -408.62351 174.35825 -290.20424 270.36171 542.91728 -408.62351 0 896900 -408.62362 -408.62362 -246.08844 -366.82185 -173.46419 -197.97927 -408.62362 0 896921 -408.62475 -408.62475 -14.764376 57.378493 -14.722393 -86.949229 -408.62475 0 Loop time of 0.055778 on 1 procs for 22 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.623511361 -408.624745984 -408.624745984 Force two-norm initial, final = 0.593055 0.0932802 Force max component initial, final = 0.464367 0.0743567 Final line search alpha, max atom move = 9.92821e-07 7.38229e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043545 | 0.043545 | 0.043545 | 0.0 | 78.07 Neigh | 0.0062382 | 0.0062382 | 0.0062382 | 0.0 | 11.18 Comm | 0.0017536 | 0.0017536 | 0.0017536 | 0.0 | 3.14 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.004178 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 896921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896921 -408.57103 -408.57103 185.5259 -226.91223 247.78256 535.70736 -408.57103 0 897000 -408.57322 -408.57322 -8.6128087 -2.8895099 -23.06756 0.11864326 -408.57322 0 897100 -408.5733 -408.5733 -4.4177616 4.0226308 -6.9014488 -10.374467 -408.5733 0 897200 -408.5733 -408.5733 -1.505305 -1.0278667 -1.8144909 -1.6735576 -408.5733 0 897300 -408.5733 -408.5733 -0.30535533 -1.8890912 0.40981057 0.56321459 -408.5733 0 897400 -408.5733 -408.5733 -0.018545082 -0.043380355 -0.017190408 0.004935518 -408.5733 0 897500 -408.5733 -408.5733 -0.11711152 -0.06150552 -0.06874054 -0.2210885 -408.5733 0 897600 -408.5733 -408.5733 -0.0051128146 0.011325294 -0.010505626 -0.016158113 -408.5733 0 897700 -408.5733 -408.5733 1.3163496e-05 -0.00011964304 0.00015935319 -2.1965862e-07 -408.5733 0 897800 -408.5733 -408.5733 -2.8758226e-07 -3.0121595e-07 -2.6033164e-07 -3.0119919e-07 -408.5733 0 897900 -408.5733 -408.5733 -1.3944999e-09 -1.9978491e-09 -1.7838798e-09 -4.0177087e-10 -408.5733 0 897931 -408.5733 -408.5733 6.7067541e-10 9.5994635e-09 -2.8478865e-09 -4.7395508e-09 -408.5733 0 Loop time of 1.24561 on 1 procs for 1010 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 = -408.571034739 -408.573297133 -408.573297133 Force two-norm initial, final = 0.562547 9.6325e-12 Force max component initial, final = 0.458267 8.21484e-12 Final line search alpha, max atom move = 1 8.21484e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 84.51 Neigh | 0.057592 | 0.057592 | 0.057592 | 0.0 | 4.62 Comm | 0.034901 | 0.034901 | 0.034901 | 0.0 | 2.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.09925 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897931 -408.52164 -408.52164 192.91815 -255.73229 235.03113 599.45561 -408.52164 0 897933 -408.52172 -408.52172 21.088273 -301.82172 69.034639 296.0519 -408.52172 0 Loop time of 0.0316219 on 1 procs for 2 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 = -408.521642498 -408.521716673 -408.521716673 Force two-norm initial, final = 0.613958 0.399554 Force max component initial, final = 0.512876 0.258275 Final line search alpha, max atom move = 7.38495e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026236 | 0.026236 | 0.026236 | 0.0 | 82.97 Neigh | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 5.86 Comm | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002572 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 897933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897933 -408.47162 -408.47162 209.65082 -532.74698 281.60202 880.09743 -408.47162 0 898000 -408.47754 -408.47754 -2.4568787 -15.016668 -5.5010873 13.147119 -408.47754 0 898038 -408.47764 -408.47764 -15.382385 -28.145607 -0.45206699 -17.54948 -408.47764 0 Loop time of 0.193926 on 1 procs for 105 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.471620499 -408.477640301 -408.477640301 Force two-norm initial, final = 0.964832 0.0313455 Force max component initial, final = 0.753077 0.0240969 Final line search alpha, max atom move = 7.62939e-06 1.83845e-07 Iterations, force evaluations = 105 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13148 | 0.13148 | 0.13148 | 0.0 | 67.80 Neigh | 0.043007 | 0.043007 | 0.043007 | 0.0 | 22.18 Comm | 0.0069528 | 0.0069528 | 0.0069528 | 0.0 | 3.59 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.06 Other | | 0.01235 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898038 -408.43905 -408.43905 133.54667 -197.54321 156.81753 441.36571 -408.43905 0 898100 -408.44001 -408.44001 -3.773367 -5.6658431 -0.94785189 -4.706406 -408.44001 0 898200 -408.44003 -408.44003 -1.8120816 -2.2169324 -1.7567194 -1.4625931 -408.44003 0 898300 -408.44003 -408.44003 -1.4093819 -0.21758034 -0.57554191 -3.4350235 -408.44003 0 898400 -408.44003 -408.44003 -1.774949 1.5686466 -2.2773463 -4.6161472 -408.44003 0 898500 -408.44003 -408.44003 -0.2325986 -0.28430474 -0.0034139405 -0.41007711 -408.44003 0 898600 -408.44003 -408.44003 -0.012216837 -0.0048420768 -0.01399698 -0.017811455 -408.44003 0 898618 -408.44003 -408.44003 -0.0068047712 -0.0060963221 -0.0099297339 -0.0043882576 -408.44003 0 Loop time of 0.740063 on 1 procs for 580 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 = -408.439045412 -408.440029721 -408.440029721 Force two-norm initial, final = 0.451589 1.0835e-05 Force max component initial, final = 0.37774 8.49867e-06 Final line search alpha, max atom move = 1 8.49867e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62161 | 0.62161 | 0.62161 | 0.0 | 83.99 Neigh | 0.034098 | 0.034098 | 0.034098 | 0.0 | 4.61 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 3.01 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.06136 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 898618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898618 -408.412 -408.412 109.32433 -120.79988 112.74145 336.03143 -408.412 0 898700 -408.4125 -408.4125 14.842615 5.3490378 0.10069406 39.078113 -408.4125 0 898800 -408.4125 -408.4125 0.23046466 0.24608848 0.33298648 0.11231903 -408.4125 0 898900 -408.4125 -408.4125 0.00041964271 0.0064790475 -0.010941118 0.0057209991 -408.4125 0 899000 -408.4125 -408.4125 5.1943591e-06 -1.4004106e-05 -2.0326567e-05 4.991375e-05 -408.4125 0 899051 -408.4125 -408.4125 1.542107e-07 2.1044277e-07 8.2828756e-08 1.6936058e-07 -408.4125 0 Loop time of 0.579678 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 = linesearch alpha is zero Energy initial, next-to-last, final = -408.411999194 -408.41250288 -408.41250288 Force two-norm initial, final = 0.332086 6.75917e-10 Force max component initial, final = 0.287624 1.80162e-10 Final line search alpha, max atom move = 0.5 9.0081e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49354 | 0.49354 | 0.49354 | 0.0 | 85.14 Neigh | 0.025072 | 0.025072 | 0.025072 | 0.0 | 4.33 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 2.61 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.04543 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 899051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899051 -408.39616 -408.39616 64.448438 -68.694246 65.13973 196.89983 -408.39616 0 899100 -408.39632 -408.39632 1.8325811 0.28947959 -1.177411 6.3856746 -408.39632 0 899200 -408.39633 -408.39633 0.53844663 0.35423924 0.87357732 0.38752334 -408.39633 0 899300 -408.39633 -408.39633 0.026925881 -0.26201517 0.1134302 0.22936261 -408.39633 0 899400 -408.39633 -408.39633 0.010140487 -0.12505772 0.056499785 0.098979394 -408.39633 0 899500 -408.39633 -408.39633 2.879129e-06 -2.5870731e-05 -8.3503716e-08 3.4591622e-05 -408.39633 0 899563 -408.39633 -408.39633 2.5513899e-06 3.8047609e-06 6.0685085e-06 -2.2190997e-06 -408.39633 0 Loop time of 0.869123 on 1 procs for 512 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 = -408.396157104 -408.396330626 -408.396330626 Force two-norm initial, final = 0.193786 6.57954e-09 Force max component initial, final = 0.168551 5.19497e-09 Final line search alpha, max atom move = 1 5.19497e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 81.66 Neigh | 0.049939 | 0.049939 | 0.049939 | 0.0 | 5.75 Comm | 0.030366 | 0.030366 | 0.030366 | 0.0 | 3.49 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.0784 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 29 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 : 899563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899563 -408.39216 -408.39216 16.926625 -16.222928 16.975432 50.027371 -408.39216 0 899600 -408.39217 -408.39217 1.5632004 4.5376894 -0.14638704 0.29829867 -408.39217 0 899700 -408.39217 -408.39217 0.0065013507 -0.01433121 0.17436039 -0.14052513 -408.39217 0 899784 -408.39217 -408.39217 -7.6355575e-05 0.0024719532 -0.00089084416 -0.0018101758 -408.39217 0 Loop time of 0.272748 on 1 procs for 221 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 = -408.392163386 -408.392174721 -408.392174721 Force two-norm initial, final = 0.0490454 3.47255e-06 Force max component initial, final = 0.0428271 2.11624e-06 Final line search alpha, max atom move = 1 2.11624e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2382 | 0.2382 | 0.2382 | 0.0 | 87.33 Neigh | 0.00368 | 0.00368 | 0.00368 | 0.0 | 1.35 Comm | 0.0076599 | 0.0076599 | 0.0076599 | 0.0 | 2.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.08 Other | | 0.02295 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 899784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899784 -408.40096 -408.40096 -35.822072 29.78737 -33.752486 -103.5011 -408.40096 0 899800 -408.401 -408.401 28.849423 42.885752 42.352808 1.3097072 -408.401 0 899900 -408.40101 -408.40101 -0.14596282 -0.084712031 -0.079473212 -0.27370322 -408.40101 0 900000 -408.40101 -408.40101 -0.093897808 -0.33052558 0.12524054 -0.076408384 -408.40101 0 900100 -408.40101 -408.40101 -0.041117988 -0.084299206 -0.058370464 0.019315705 -408.40101 0 900200 -408.40101 -408.40101 -0.00016352004 0.0037116223 -0.0041650181 -3.716437e-05 -408.40101 0 900300 -408.40101 -408.40101 -1.5387242e-07 -1.2444301e-07 -2.2863809e-07 -1.0853614e-07 -408.40101 0 900397 -408.40101 -408.40101 -1.4358258e-08 -1.2563846e-08 -2.0525416e-08 -9.9855126e-09 -408.40101 0 Loop time of 0.751402 on 1 procs for 613 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 = -408.400961358 -408.401006951 -408.401006951 Force two-norm initial, final = 0.0998848 2.85949e-11 Force max component initial, final = 0.088606 1.75712e-11 Final line search alpha, max atom move = 1 1.75712e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64809 | 0.64809 | 0.64809 | 0.0 | 86.25 Neigh | 0.0092866 | 0.0092866 | 0.0092866 | 0.0 | 1.24 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.07247 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 900397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900397 -408.42074 -408.42074 -77.031329 85.344434 -77.568946 -238.86948 -408.42074 0 900400 -408.42077 -408.42077 51.195403 -78.184516 109.89826 121.87246 -408.42077 0 900500 -408.421 -408.421 0.1732833 3.863493 -2.27985 -1.0637932 -408.421 0 900600 -408.421 -408.421 -0.62967696 -0.39350316 -0.73784127 -0.75768645 -408.421 0 900700 -408.421 -408.421 -0.28717079 -0.55841309 -0.093778423 -0.20932086 -408.421 0 900800 -408.421 -408.421 0.12933062 -0.086930493 0.28350547 0.19141687 -408.421 0 900900 -408.421 -408.421 0.0016826463 0.026750974 0.028878226 -0.050581261 -408.421 0 901000 -408.421 -408.421 0.0021708102 0.002226546 0.0027695478 0.0015163367 -408.421 0 901100 -408.421 -408.421 0.00049514537 0.00049979442 0.00080488961 0.00018075209 -408.421 0 901200 -408.421 -408.421 -1.2332141e-08 1.6097667e-08 -2.7494561e-08 -2.5599529e-08 -408.421 0 901243 -408.421 -408.421 1.2071446e-08 1.8774817e-08 8.6053e-09 8.83422e-09 -408.421 0 Loop time of 1.24395 on 1 procs for 846 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 = -408.420739866 -408.421000382 -408.421000382 Force two-norm initial, final = 0.235158 2.02727e-11 Force max component initial, final = 0.204487 1.60701e-11 Final line search alpha, max atom move = 1 1.60701e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 86.45 Neigh | 0.030177 | 0.030177 | 0.030177 | 0.0 | 2.43 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 3.40 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.08 Other | | 0.0949 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 901243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901243 -408.45121 -408.45121 -117.15445 135.12511 -120.60128 -365.98716 -408.45121 0 901300 -408.45181 -408.45181 -9.3126171 -16.997131 12.615208 -23.555928 -408.45181 0 901400 -408.45183 -408.45183 5.152738 2.6685916 3.3400105 9.4496119 -408.45183 0 901500 -408.45184 -408.45184 1.3968016 1.6793864 1.1246118 1.3864066 -408.45184 0 901600 -408.45184 -408.45184 -1.6037506 -2.7562448 -0.86014384 -1.194863 -408.45184 0 901700 -408.45184 -408.45184 0.13856678 0.15579546 0.16048697 0.099417905 -408.45184 0 901800 -408.45184 -408.45184 0.0028527383 0.0049039502 0.0012713455 0.0023829193 -408.45184 0 901900 -408.45184 -408.45184 3.4343036e-05 3.0473621e-05 2.9216884e-05 4.3338602e-05 -408.45184 0 901949 -408.45184 -408.45184 1.9706683e-06 1.8672023e-06 1.7451682e-06 2.2996345e-06 -408.45184 0 Loop time of 1.33335 on 1 procs for 706 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.451213922 -408.451835268 -408.451835268 Force two-norm initial, final = 0.36198 4.98128e-09 Force max component initial, final = 0.313285 1.96862e-09 Final line search alpha, max atom move = 1 1.96862e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 82.18 Neigh | 0.071625 | 0.071625 | 0.071625 | 0.0 | 5.37 Comm | 0.02688 | 0.02688 | 0.02688 | 0.0 | 2.02 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.016887 | 0.016887 | 0.016887 | 0.0 | 1.27 Other | | 0.1221 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 901949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901949 -408.49212 -408.49212 -157.64308 174.09352 -164.02295 -482.99982 -408.49212 0 902000 -408.49314 -408.49314 5.1991628 5.199625 5.3664219 5.0314415 -408.49314 0 902100 -408.49319 -408.49319 -0.40197296 -0.45725151 -1.0167578 0.26809042 -408.49319 0 902200 -408.49319 -408.49319 0.048663464 0.39737763 -1.0265787 0.77519145 -408.49319 0 902300 -408.49319 -408.49319 0.080947878 0.068808827 0.059924188 0.11411062 -408.49319 0 902400 -408.49319 -408.49319 -0.0014642017 -0.00053144273 -0.0043162623 0.00045509998 -408.49319 0 902500 -408.49319 -408.49319 -5.6737519e-07 -3.5905588e-06 1.2571111e-06 6.3132216e-07 -408.49319 0 902600 -408.49319 -408.49319 4.2961159e-09 -3.1678631e-09 6.8649204e-09 9.1912904e-09 -408.49319 0 902603 -408.49319 -408.49319 2.0883893e-09 6.685014e-09 -2.0366707e-09 1.6168248e-09 -408.49319 0 Loop time of 1.68375 on 1 procs for 654 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 = -408.492120795 -408.493192216 -408.493192216 Force two-norm initial, final = 0.477317 7.53073e-12 Force max component initial, final = 0.413405 5.72007e-12 Final line search alpha, max atom move = 1 5.72007e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 85.42 Neigh | 0.058709 | 0.058709 | 0.058709 | 0.0 | 3.49 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 3.10 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.1336 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 902603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902603 -408.53949 -408.53949 -177.36992 216.87692 -199.78778 -549.1989 -408.53949 0 902700 -408.54093 -408.54093 3.5694145 4.8857618 2.6357693 3.1867125 -408.54093 0 902800 -408.54094 -408.54094 -0.81598122 -0.73185441 -1.2392826 -0.47680667 -408.54094 0 902900 -408.54094 -408.54094 -0.046786324 -0.60311126 0.70431685 -0.24156457 -408.54094 0 903000 -408.54094 -408.54094 -0.037776452 -0.14759071 0.027268743 0.0069926121 -408.54094 0 903100 -408.54094 -408.54094 -0.04847204 -0.025651529 -0.070310646 -0.049453947 -408.54094 0 903114 -408.54094 -408.54094 -0.010049173 -0.0058065384 -0.016488666 -0.0078523161 -408.54094 0 Loop time of 0.910141 on 1 procs for 511 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 = -408.539489796 -408.540937372 -408.540937372 Force two-norm initial, final = 0.552208 2.4083e-05 Force max component initial, final = 0.469999 1.41101e-05 Final line search alpha, max atom move = 1 1.41101e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71009 | 0.71009 | 0.71009 | 0.0 | 78.02 Neigh | 0.09022 | 0.09022 | 0.09022 | 0.0 | 9.91 Comm | 0.039666 | 0.039666 | 0.039666 | 0.0 | 4.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.06944 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 903114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903114 -408.59068 -408.59068 -188.36746 247.79908 -228.66911 -584.23236 -408.59068 0 903200 -408.59232 -408.59232 7.0816922 22.8076 -5.0391761 3.4766531 -408.59232 0 903300 -408.59234 -408.59234 -1.332627 -0.010466828 -5.959493 1.9720787 -408.59234 0 903400 -408.59234 -408.59234 1.4064109 0.68812392 1.3551837 2.175925 -408.59234 0 903500 -408.59234 -408.59234 -0.052274289 -0.12672347 -0.10807245 0.077973051 -408.59234 0 903600 -408.59234 -408.59234 -0.019330293 -0.013994792 -0.021945173 -0.022050915 -408.59234 0 903630 -408.59234 -408.59234 -0.011615535 -0.047501926 -0.025830118 0.03848544 -408.59234 0 Loop time of 1.38173 on 1 procs for 516 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 = -408.590675063 -408.592344512 -408.592344512 Force two-norm initial, final = 0.597066 6.00877e-05 Force max component initial, final = 0.499903 4.06286e-05 Final line search alpha, max atom move = 1 4.06286e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 84.28 Neigh | 0.093771 | 0.093771 | 0.093771 | 0.0 | 6.79 Comm | 0.032368 | 0.032368 | 0.032368 | 0.0 | 2.34 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.04 Other | | 0.0903 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 903630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903630 -408.64102 -408.64102 -181.91057 269.33334 -249.11185 -565.95319 -408.64102 0 903700 -408.64258 -408.64258 -12.339323 -10.451755 -12.151706 -14.41451 -408.64258 0 903800 -408.64262 -408.64262 0.5807425 1.1669984 3.8237761 -3.248547 -408.64262 0 903900 -408.64262 -408.64262 0.23340444 0.14706885 0.18426529 0.36887918 -408.64262 0 904000 -408.64262 -408.64262 -0.71076409 -0.64093518 -0.84650299 -0.6448541 -408.64262 0 904100 -408.64262 -408.64262 -0.00034393335 0.00093417524 0.0014809378 -0.0034469131 -408.64262 0 904164 -408.64262 -408.64262 -0.00071756184 0.00071366976 -0.0019911042 -0.00087525113 -408.64262 0 Loop time of 1.34584 on 1 procs for 534 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 = -408.641019984 -408.642620203 -408.642620203 Force two-norm initial, final = 0.59597 1.96322e-06 Force max component initial, final = 0.484184 1.70344e-06 Final line search alpha, max atom move = 1 1.70344e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 84.36 Neigh | 0.059868 | 0.059868 | 0.059868 | 0.0 | 4.45 Comm | 0.029009 | 0.029009 | 0.029009 | 0.0 | 2.16 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.04 Other | | 0.1209 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 904164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904164 -408.68472 -408.68472 -155.46849 273.06806 -256.14735 -483.32618 -408.68472 0 904200 -408.68586 -408.68586 38.85707 64.063979 16.47967 36.027562 -408.68586 0 904300 -408.68592 -408.68592 -0.085962468 -0.42258068 0.71987735 -0.55518407 -408.68592 0 904400 -408.68592 -408.68592 0.042123142 0.15744082 0.21798181 -0.2490532 -408.68592 0 904500 -408.68592 -408.68592 0.092315363 0.19343364 0.15439335 -0.070880898 -408.68592 0 904600 -408.68592 -408.68592 0.0028072064 0.0019904635 0.0016878605 0.0047432953 -408.68592 0 904700 -408.68592 -408.68592 5.9646434e-06 1.0217427e-05 1.9753395e-05 -1.2076892e-05 -408.68592 0 904800 -408.68592 -408.68592 2.0452576e-07 1.1531246e-08 6.3459066e-07 -3.2544623e-08 -408.68592 0 904893 -408.68592 -408.68592 -1.7595996e-08 -3.9361118e-08 1.5015326e-08 -2.8442197e-08 -408.68592 0 Loop time of 1.1389 on 1 procs for 729 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 = -408.684721541 -408.685919282 -408.685919282 Force two-norm initial, final = 0.538484 4.72508e-11 Force max component initial, final = 0.413432 3.36548e-11 Final line search alpha, max atom move = 1 3.36548e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95536 | 0.95536 | 0.95536 | 0.0 | 83.88 Neigh | 0.040803 | 0.040803 | 0.040803 | 0.0 | 3.58 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 3.26 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.07 Other | | 0.1047 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904893 -408.7146 -408.7146 -103.68976 264.34603 -246.60815 -328.80716 -408.7146 0 904900 -408.71502 -408.71502 -23.863244 -25.030591 -66.649135 20.089994 -408.71502 0 905000 -408.71519 -408.71519 -1.3167027 -1.1157817 -1.9052893 -0.92903712 -408.71519 0 905100 -408.71519 -408.71519 0.38892055 0.37567255 0.18721788 0.60387122 -408.71519 0 905193 -408.71519 -408.71519 -0.074358905 -0.14701542 -0.12909266 0.053031361 -408.71519 0 Loop time of 0.344126 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.7146039 -408.715189393 -408.715189393 Force two-norm initial, final = 0.427119 0.000186343 Force max component initial, final = 0.281223 0.000125694 Final line search alpha, max atom move = 1 0.000125694 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28491 | 0.28491 | 0.28491 | 0.0 | 82.79 Neigh | 0.021776 | 0.021776 | 0.021776 | 0.0 | 6.33 Comm | 0.010166 | 0.010166 | 0.010166 | 0.0 | 2.95 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.08 Other | | 0.02694 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 905193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905193 -408.72453 -408.72453 -32.67054 231.68795 -220.77173 -108.92784 -408.72453 0 905200 -408.72461 -408.72461 13.584876 35.539547 2.9794488 2.2356328 -408.72461 0 905300 -408.72463 -408.72463 -0.25327625 -0.31271019 -0.45008898 0.0029704375 -408.72463 0 905400 -408.72463 -408.72463 -0.029449718 -0.14041269 0.00062895238 0.051434584 -408.72463 0 905500 -408.72463 -408.72463 0.0025192592 0.012356569 0.0029152213 -0.007714013 -408.72463 0 905600 -408.72463 -408.72463 8.7898894e-07 -2.246525e-05 -1.6925078e-05 4.2027294e-05 -408.72463 0 905700 -408.72463 -408.72463 2.2164939e-09 -3.8992205e-09 1.0151073e-08 3.9762931e-10 -408.72463 0 905733 -408.72463 -408.72463 1.0893763e-09 9.530749e-10 5.7924156e-10 1.7358124e-09 -408.72463 0 Loop time of 0.897244 on 1 procs for 540 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 = -408.724532647 -408.724630569 -408.724630569 Force two-norm initial, final = 0.290554 2.192e-12 Force max component initial, final = 0.198142 1.48453e-12 Final line search alpha, max atom move = 1 1.48453e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79822 | 0.79822 | 0.79822 | 0.0 | 88.96 Neigh | 0.026339 | 0.026339 | 0.026339 | 0.0 | 2.94 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 1.99 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.06 Other | | 0.05421 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905733 -408.70943 -408.70943 57.63998 181.67028 -175.83946 167.08912 -408.70943 0 905800 -408.70958 -408.70958 -0.35823646 -0.50231547 -0.17891288 -0.39348102 -408.70958 0 905900 -408.70958 -408.70958 0.2153706 -0.028644767 -0.016819751 0.69157632 -408.70958 0 906000 -408.70958 -408.70958 0.15031556 0.056361333 -0.08104313 0.47562848 -408.70958 0 906100 -408.70958 -408.70958 0.2523396 -0.025928605 0.43458615 0.34836124 -408.70958 0 906200 -408.70958 -408.70958 0.0034791037 0.0023546256 0.0046590114 0.0034236742 -408.70958 0 906256 -408.70958 -408.70958 0.00014169641 0.00015219074 0.00029604138 -2.3142873e-05 -408.70958 0 Loop time of 0.858952 on 1 procs for 523 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 = -408.709426947 -408.709579314 -408.709579314 Force two-norm initial, final = 0.262982 3.3118e-07 Force max component initial, final = 0.155363 2.53223e-07 Final line search alpha, max atom move = 1 2.53223e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74301 | 0.74301 | 0.74301 | 0.0 | 86.50 Neigh | 0.016685 | 0.016685 | 0.016685 | 0.0 | 1.94 Comm | 0.033713 | 0.033713 | 0.033713 | 0.0 | 3.92 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.06491 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 906256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906256 -408.66867 -408.66867 150.88228 115.75645 -125.0133 461.90369 -408.66867 0 906300 -408.66962 -408.66962 -19.759208 -46.752072 16.446953 -28.972506 -408.66962 0 906400 -408.66966 -408.66966 -0.17173071 1.1179919 -1.675957 0.042772993 -408.66966 0 906500 -408.66966 -408.66966 0.50058507 -0.049860822 0.98970564 0.56191038 -408.66966 0 906600 -408.66966 -408.66966 -0.65876865 -0.69246091 -0.99724421 -0.28660083 -408.66966 0 906658 -408.66966 -408.66966 0.0014675884 0.010446302 0.015446631 -0.021490167 -408.66966 0 Loop time of 1.03091 on 1 procs for 402 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 = -408.668668514 -408.669661254 -408.669661254 Force two-norm initial, final = 0.438658 2.45245e-05 Force max component initial, final = 0.395032 1.8377e-05 Final line search alpha, max atom move = 1 1.8377e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8218 | 0.8218 | 0.8218 | 0.0 | 79.72 Neigh | 0.056564 | 0.056564 | 0.056564 | 0.0 | 5.49 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 3.71 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.04 Other | | 0.1138 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 906658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906658 -408.60552 -408.60552 235.93785 43.438371 -68.192248 732.56743 -408.60552 0 906700 -408.6078 -408.6078 -7.0806176 -27.287348 -4.3305927 10.376087 -408.6078 0 906800 -408.60795 -408.60795 5.3898165 12.414954 -5.2198648 8.9743598 -408.60795 0 906900 -408.60795 -408.60795 0.11146795 -0.26527698 0.21298832 0.3866925 -408.60795 0 907000 -408.60795 -408.60795 0.069141022 -0.088389701 0.32094097 -0.025128205 -408.60795 0 907100 -408.60795 -408.60795 -0.0044549304 -0.0058570012 0.064800534 -0.072308324 -408.60795 0 907200 -408.60795 -408.60795 0.033309382 0.040784421 0.021599932 0.037543794 -408.60795 0 907300 -408.60795 -408.60795 -0.00010600663 -0.00098959591 -0.00050662407 0.0011782001 -408.60795 0 907400 -408.60795 -408.60795 4.7476971e-05 -0.00030434989 0.0009844818 -0.000537701 -408.60795 0 907500 -408.60795 -408.60795 -3.5213705e-09 -2.3282556e-08 1.0532678e-08 2.1857668e-09 -408.60795 0 907587 -408.60795 -408.60795 -4.2164005e-09 -6.23068e-09 -1.8869463e-09 -4.5315754e-09 -408.60795 0 Loop time of 1.50309 on 1 procs for 929 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 = -408.605519943 -408.607954442 -408.607954442 Force two-norm initial, final = 0.659897 8.23695e-12 Force max component initial, final = 0.626584 5.33075e-12 Final line search alpha, max atom move = 1 5.33075e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 87.53 Neigh | 0.060336 | 0.060336 | 0.060336 | 0.0 | 4.01 Comm | 0.032119 | 0.032119 | 0.032119 | 0.0 | 2.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.09391 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 907587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907587 -408.52599 -408.52599 304.0173 -23.32361 -15.659608 951.03512 -408.52599 0 907600 -408.52936 -408.52936 270.41252 26.824018 351.49215 432.92139 -408.52936 0 907700 -408.52996 -408.52996 -30.107356 -23.307396 -48.164357 -18.850314 -408.52996 0 907800 -408.52998 -408.52998 -1.2652224 -4.1424796 0.12774437 0.21906797 -408.52998 0 907900 -408.52998 -408.52998 -1.1599493 -0.6760472 -2.093956 -0.7098446 -408.52998 0 908000 -408.52998 -408.52998 -0.016353827 -0.086860883 0.1052424 -0.067442999 -408.52998 0 908100 -408.52998 -408.52998 0.015063048 0.0075563152 0.021230955 0.016401873 -408.52998 0 908200 -408.52998 -408.52998 -0.00018317945 -0.0016037622 0.00070710682 0.00034711701 -408.52998 0 908300 -408.52998 -408.52998 -3.0070624e-07 1.0016475e-06 2.1731544e-06 -4.0769206e-06 -408.52998 0 908359 -408.52998 -408.52998 4.7391628e-09 -1.5524152e-07 1.6143079e-07 8.0282168e-09 -408.52998 0 Loop time of 1.006 on 1 procs for 772 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.52598649 -408.529976338 -408.529976338 Force two-norm initial, final = 0.85185 1.93764e-10 Force max component initial, final = 0.813594 1.38138e-10 Final line search alpha, max atom move = 1 1.38138e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83113 | 0.83113 | 0.83113 | 0.0 | 82.62 Neigh | 0.045083 | 0.045083 | 0.045083 | 0.0 | 4.48 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 2.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.07 Other | | 0.1022 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 908359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908359 -408.43694 -408.43694 350.99458 -76.739532 26.886968 1102.8363 -408.43694 0 908400 -408.44185 -408.44185 4.9641635 112.84744 -47.081812 -50.873143 -408.44185 0 908500 -408.4421 -408.4421 -11.841472 -23.497878 14.547767 -26.574305 -408.4421 0 908600 -408.44211 -408.44211 -1.6878353 -1.3502312 -3.4105941 -0.30268072 -408.44211 0 908700 -408.44211 -408.44211 -0.158814 0.01574631 0.0030540993 -0.4952424 -408.44211 0 908800 -408.44211 -408.44211 0.14348521 0.087010091 0.14453567 0.19890987 -408.44211 0 908894 -408.44211 -408.44211 0.001393066 0.00096891602 0.0019425707 0.0012677112 -408.44211 0 Loop time of 0.739149 on 1 procs for 535 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 = -408.436937987 -408.442107608 -408.442107608 Force two-norm initial, final = 0.988584 2.15861e-06 Force max component initial, final = 0.943687 1.6627e-06 Final line search alpha, max atom move = 1 1.6627e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59916 | 0.59916 | 0.59916 | 0.0 | 81.06 Neigh | 0.059914 | 0.059914 | 0.059914 | 0.0 | 8.11 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 2.57 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.07 Other | | 0.06049 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 908894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908894 -408.3457 -408.3457 369.92975 -110.26398 59.619753 1160.4335 -408.3457 0 908900 -408.34954 -408.34954 -2.9748268 48.220801 -106.59174 49.44646 -408.34954 0 909000 -408.35131 -408.35131 -16.568974 -18.724145 -9.2892062 -21.693571 -408.35131 0 909100 -408.35133 -408.35133 -0.65021021 -1.5624571 -0.25576515 -0.13240837 -408.35133 0 909200 -408.35133 -408.35133 -0.29669263 0.015120952 -0.27087296 -0.63432589 -408.35133 0 909300 -408.35133 -408.35133 -0.40862298 -0.26826856 -0.53411281 -0.42348756 -408.35133 0 909400 -408.35133 -408.35133 -0.21177409 0.25248346 -0.61617193 -0.27163382 -408.35133 0 909500 -408.35133 -408.35133 -0.10444791 -0.011564231 -0.20718358 -0.094595935 -408.35133 0 909600 -408.35133 -408.35133 0.080106538 0.074009888 0.084160767 0.08214896 -408.35133 0 909700 -408.35133 -408.35133 -0.0033412773 -0.0039765603 -0.003393049 -0.0026542226 -408.35133 0 909800 -408.35133 -408.35133 -3.5915961e-08 -2.1625361e-07 1.0519823e-07 3.3074998e-09 -408.35133 0 909845 -408.35133 -408.35133 1.5654422e-08 -6.7894321e-09 1.4575055e-08 3.9177643e-08 -408.35133 0 Loop time of 2.02181 on 1 procs for 951 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 = -408.345697986 -408.351333519 -408.351333519 Force two-norm initial, final = 1.04279 3.6924e-11 Force max component initial, final = 0.993262 3.35276e-11 Final line search alpha, max atom move = 1 3.35276e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7445 | 1.7445 | 1.7445 | 0.0 | 86.29 Neigh | 0.043347 | 0.043347 | 0.043347 | 0.0 | 2.14 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 2.24 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.013229 | 0.013229 | 0.013229 | 0.0 | 0.65 Other | | 0.1752 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909845 -408.25858 -408.25858 360.37447 -136.84351 74.163612 1143.8033 -408.25858 0 909900 -408.26386 -408.26386 -45.754975 -45.846884 -87.485592 -3.9324494 -408.26386 0 910000 -408.26398 -408.26398 -1.8760229 1.0061493 -3.0277181 -3.6064999 -408.26398 0 910100 -408.26399 -408.26399 0.04652718 0.019629468 0.12456865 -0.0046165808 -408.26399 0 910200 -408.26399 -408.26399 0.0015929131 0.0017149061 0.0016708565 0.0013929766 -408.26399 0 910300 -408.26399 -408.26399 2.3656787e-05 4.9673449e-05 5.5722155e-05 -3.4425244e-05 -408.26399 0 910357 -408.26399 -408.26399 -1.9241115e-07 8.1027987e-08 -8.5341469e-08 -5.7291998e-07 -408.26399 0 Loop time of 0.998149 on 1 procs for 512 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 = -408.258584987 -408.263994066 -408.263994066 Force two-norm initial, final = 1.03062 5.07892e-10 Force max component initial, final = 0.979339 4.90462e-10 Final line search alpha, max atom move = 1 4.90462e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79973 | 0.79973 | 0.79973 | 0.0 | 80.12 Neigh | 0.049428 | 0.049428 | 0.049428 | 0.0 | 4.95 Comm | 0.066431 | 0.066431 | 0.066431 | 0.0 | 6.66 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.0819 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 910357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910357 -408.29407 -408.29407 -119.90936 -36.259755 54.052888 -377.52121 -408.29407 0 910400 -408.29467 -408.29467 3.6541562 4.362703 2.2893122 4.3104534 -408.29467 0 910500 -408.29471 -408.29471 1.1899704 0.28076637 0.91104304 2.3781018 -408.29471 0 910600 -408.29471 -408.29471 0.70516797 0.99860068 0.78366089 0.33324233 -408.29471 0 910700 -408.29471 -408.29471 0.87312108 0.69107391 0.97421089 0.95407845 -408.29471 0 910800 -408.29471 -408.29471 0.12915446 0.04371343 0.20422999 0.13951996 -408.29471 0 910900 -408.29471 -408.29471 0.00044760338 0.00026652779 6.8553254e-05 0.0010077291 -408.29471 0 911000 -408.29471 -408.29471 8.8241416e-05 9.0934383e-05 0.00010105923 7.2730632e-05 -408.29471 0 911100 -408.29471 -408.29471 -4.723429e-06 -4.6623422e-06 -4.7850036e-06 -4.722941e-06 -408.29471 0 911171 -408.29471 -408.29471 -2.5340817e-09 -2.1948766e-08 -7.312989e-09 2.165951e-08 -408.29471 0 Loop time of 1.15678 on 1 procs for 814 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.294066879 -408.294705769 -408.294705769 Force two-norm initial, final = 0.341648 2.73305e-11 Force max component initial, final = 0.323343 1.87967e-11 Final line search alpha, max atom move = 1 1.87967e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99093 | 0.99093 | 0.99093 | 0.0 | 85.66 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 2.76 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 3.28 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.09497 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 911171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911171 -408.21099 -408.21099 329.54555 -149.43247 93.718335 1044.3508 -408.21099 0 911200 -408.21512 -408.21512 44.848685 7.1989681 80.858329 46.488757 -408.21512 0 911300 -408.21547 -408.21547 -0.71879671 5.1714672 -0.48283452 -6.8450228 -408.21547 0 911400 -408.21548 -408.21548 0.016019195 -0.10150393 -0.38004788 0.5296094 -408.21548 0 911500 -408.21548 -408.21548 0.039173638 0.010277324 -0.54875457 0.65599816 -408.21548 0 911600 -408.21548 -408.21548 -0.0013055406 -0.0078460097 -0.00095740135 0.0048867892 -408.21548 0 911700 -408.21548 -408.21548 -9.0055947e-06 -7.6993722e-06 -9.888046e-06 -9.4293658e-06 -408.21548 0 911712 -408.21548 -408.21548 -1.120369e-05 -2.728949e-05 2.3251686e-06 -8.6467493e-06 -408.21548 0 Loop time of 0.792039 on 1 procs for 541 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 = -408.210987113 -408.215476938 -408.215476938 Force two-norm initial, final = 0.944838 3.17194e-08 Force max component initial, final = 0.894371 2.33821e-08 Final line search alpha, max atom move = 1 2.33821e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63033 | 0.63033 | 0.63033 | 0.0 | 79.58 Neigh | 0.072236 | 0.072236 | 0.072236 | 0.0 | 9.12 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 2.51 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.06896 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 911712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911712 -408.14139 -408.14139 296.26623 -145.3182 90.591204 943.52568 -408.14139 0 911722 -408.14378 -408.14378 -436.53616 -846.31694 -409.40088 -53.890656 -408.14378 0 Loop time of 0.0371389 on 1 procs for 10 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.141392882 -408.143776803 -408.143776803 Force two-norm initial, final = 0.854808 0.808407 Force max component initial, final = 0.80827 0.725246 Final line search alpha, max atom move = 1.90979e-08 1.38507e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030713 | 0.030713 | 0.030713 | 0.0 | 82.70 Neigh | 0.002367 | 0.002367 | 0.002367 | 0.0 | 6.37 Comm | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002932 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 911722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911722 -408.0792 -408.0792 -174.77321 -976.06724 -326.22308 777.97069 -408.0792 0 911800 -408.08432 -408.08432 -3.9760784 6.3458737 -6.7159794 -11.55813 -408.08432 0 911900 -408.08439 -408.08439 -1.0590107 2.5883828 -1.9779826 -3.7874324 -408.08439 0 912000 -408.08439 -408.08439 4.2169773 3.2911267 6.0319896 3.3278155 -408.08439 0 912100 -408.08439 -408.08439 0.32922916 0.050055243 0.52228714 0.41534509 -408.08439 0 912200 -408.08439 -408.08439 0.010831039 0.035414459 0.012309913 -0.015231254 -408.08439 0 912257 -408.08439 -408.08439 -0.00065999382 -0.00083492575 -0.00022031193 -0.00092474379 -408.08439 0 Loop time of 1.2535 on 1 procs for 535 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 = -408.079197189 -408.0843909 -408.0843909 Force two-norm initial, final = 1.12604 1.30058e-06 Force max component initial, final = 0.836632 7.92242e-07 Final line search alpha, max atom move = 1 7.92242e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 80.00 Neigh | 0.070871 | 0.070871 | 0.070871 | 0.0 | 5.65 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 1.57 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.04 Other | | 0.1595 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 95 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 : 912257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912257 -408.03438 -408.03438 206.13702 -106.78104 68.114605 657.07749 -408.03438 0 912300 -408.03607 -408.03607 -41.859014 0.80270795 -122.10765 -4.2720981 -408.03607 0 912400 -408.03614 -408.03614 0.74343746 2.9755125 -1.2124124 0.46721225 -408.03614 0 912500 -408.03614 -408.03614 -0.33028134 -0.26777409 -0.3330174 -0.39005252 -408.03614 0 912600 -408.03614 -408.03614 -0.13338595 -0.21404988 -0.41853127 0.2324233 -408.03614 0 912700 -408.03614 -408.03614 0.012303606 0.020744517 0.015304666 0.00086163399 -408.03614 0 912800 -408.03614 -408.03614 -6.2844221e-06 7.0622584e-05 -5.3260977e-05 -3.6214873e-05 -408.03614 0 912823 -408.03614 -408.03614 -1.44468e-06 -3.1714089e-06 -4.1879284e-06 3.0252973e-06 -408.03614 0 Loop time of 0.712959 on 1 procs for 566 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 = -408.034383619 -408.036142537 -408.036142537 Force two-norm initial, final = 0.595882 1.39272e-08 Force max component initial, final = 0.563185 3.59011e-09 Final line search alpha, max atom move = 1 3.59011e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5938 | 0.5938 | 0.5938 | 0.0 | 83.29 Neigh | 0.04508 | 0.04508 | 0.04508 | 0.0 | 6.32 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.05381 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 912823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912823 -407.99881 -407.99881 156.58151 -78.787403 56.49518 492.03676 -407.99881 0 912900 -407.99978 -407.99978 2.7586824 5.7517247 18.892476 -16.368154 -407.99978 0 913000 -407.9998 -407.9998 2.2263696 2.7568141 -0.3878458 4.3101405 -407.9998 0 913100 -407.9998 -407.9998 1.1959305 -0.010128975 2.475852 1.1220685 -407.9998 0 913200 -407.9998 -407.9998 -0.0035186325 0.0044907661 -0.0075954674 -0.007451196 -407.9998 0 913300 -407.9998 -407.9998 -1.9873037e-06 -2.9762529e-06 -1.3270734e-06 -1.6585847e-06 -407.9998 0 913360 -407.9998 -407.9998 -6.6629288e-08 -8.7578372e-08 -4.6111905e-08 -6.6197587e-08 -407.9998 0 Loop time of 0.870059 on 1 procs for 537 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 = -407.998805935 -407.999795976 -407.999795976 Force two-norm initial, final = 0.446404 1.08925e-10 Force max component initial, final = 0.421815 7.50969e-11 Final line search alpha, max atom move = 1 7.50969e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73553 | 0.73553 | 0.73553 | 0.0 | 84.54 Neigh | 0.050122 | 0.050122 | 0.050122 | 0.0 | 5.76 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 3.60 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.05242 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913360 -407.97603 -407.97603 100.12941 -52.257572 33.836633 318.80918 -407.97603 0 913400 -407.97642 -407.97642 2.3585116 13.682017 -12.734941 6.128458 -407.97642 0 913500 -407.97645 -407.97645 0.2575674 0.026260184 0.85493228 -0.10849027 -407.97645 0 913600 -407.97645 -407.97645 0.58784514 0.37924068 0.63548358 0.74881115 -407.97645 0 913700 -407.97645 -407.97645 0.007665718 0.081002064 -0.15699644 0.098991527 -407.97645 0 913800 -407.97645 -407.97645 -0.00053800938 -0.0054933439 0.030888462 -0.027009146 -407.97645 0 913900 -407.97645 -407.97645 8.1154211e-05 -0.00045370321 0.0004002409 0.00029692494 -407.97645 0 913991 -407.97645 -407.97645 -7.0033524e-05 -7.2005043e-05 -2.8970808e-05 -0.00010912472 -407.97645 0 Loop time of 0.830725 on 1 procs for 631 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 = -407.97602825 -407.976446294 -407.976446294 Force two-norm initial, final = 0.289076 1.15069e-07 Force max component initial, final = 0.273354 9.35633e-08 Final line search alpha, max atom move = 1 9.35633e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73273 | 0.73273 | 0.73273 | 0.0 | 88.20 Neigh | 0.015642 | 0.015642 | 0.015642 | 0.0 | 1.88 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 2.47 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.06111 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 913991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913991 -407.96573 -407.96573 45.537245 -23.133198 15.332771 144.41216 -407.96573 0 914000 -407.96579 -407.96579 -30.87625 -104.98672 7.2299392 5.1280283 -407.96579 0 914100 -407.96582 -407.96582 -1.0739176 -1.7445689 -1.3120993 -0.16508456 -407.96582 0 914200 -407.96582 -407.96582 -0.74773824 -0.64770207 -0.47699672 -1.1185159 -407.96582 0 914300 -407.96582 -407.96582 -0.27902011 -0.33532787 -0.39778999 -0.10394249 -407.96582 0 914400 -407.96582 -407.96582 -0.44553461 -0.39380058 -0.77206597 -0.17073728 -407.96582 0 914500 -407.96582 -407.96582 -0.00021495699 0.00088025225 0.00019189986 -0.0017170231 -407.96582 0 914600 -407.96582 -407.96582 -1.7094419e-05 -8.8680126e-06 2.3590634e-06 -4.4774309e-05 -407.96582 0 914629 -407.96582 -407.96582 2.0764735e-05 2.2623568e-05 1.6763564e-05 2.2907073e-05 -407.96582 0 Loop time of 0.886605 on 1 procs for 638 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 = -407.965732227 -407.965818559 -407.965818559 Force two-norm initial, final = 0.13084 3.85391e-08 Force max component initial, final = 0.123835 1.96428e-08 Final line search alpha, max atom move = 1 1.96428e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75157 | 0.75157 | 0.75157 | 0.0 | 84.77 Neigh | 0.0064516 | 0.0064516 | 0.0064516 | 0.0 | 0.73 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 2.25 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.07 Other | | 0.1079 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 914629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914629 -407.9676 -407.9676 -6.6490965 7.9308749 -1.6642194 -26.213945 -407.9676 0 914700 -407.96761 -407.96761 0.085745017 -0.040846121 0.020951481 0.27712969 -407.96761 0 914800 -407.96761 -407.96761 -0.0027851275 0.00095305568 -0.011845251 0.0025368126 -407.96761 0 914900 -407.96761 -407.96761 -0.00018534959 -0.00032962542 -6.7331143e-05 -0.00015909221 -407.96761 0 915000 -407.96761 -407.96761 -2.3321803e-06 -2.6323721e-05 -2.0147841e-05 3.9475021e-05 -407.96761 0 915100 -407.96761 -407.96761 8.9862269e-09 -1.4983831e-08 4.2185864e-08 -2.43352e-10 -407.96761 0 915107 -407.96761 -407.96761 -7.1027202e-09 -9.0204117e-09 -6.4036628e-09 -5.884086e-09 -407.96761 0 Loop time of 0.551912 on 1 procs for 478 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 = -407.967604011 -407.96760727 -407.96760727 Force two-norm initial, final = 0.0245307 1.22713e-11 Force max component initial, final = 0.0224798 7.73537e-12 Final line search alpha, max atom move = 1 7.73537e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48803 | 0.48803 | 0.48803 | 0.0 | 88.43 Neigh | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.17 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 2.72 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04737 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 915107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915107 -407.98296 -407.98296 -66.189449 33.492575 -21.866641 -210.19428 -407.98296 0 915200 -407.98314 -407.98314 -5.5369398 -12.527869 2.5069292 -6.5898793 -407.98314 0 915300 -407.98314 -407.98314 0.13126498 -1.2574347 -0.015532517 1.6667622 -407.98314 0 915400 -407.98314 -407.98314 0.09679427 0.085372109 -0.31734292 0.52235362 -407.98314 0 915500 -407.98314 -407.98314 0.043520659 -0.1885166 0.28594301 0.03313556 -407.98314 0 915600 -407.98314 -407.98314 0.0074197175 -0.0080223769 -0.042503808 0.072785337 -407.98314 0 915667 -407.98314 -407.98314 -0.039125095 -0.089809666 -0.015603444 -0.011962175 -407.98314 0 Loop time of 0.684853 on 1 procs for 560 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 = -407.982960325 -407.983136778 -407.983136778 Force two-norm initial, final = 0.189834 8.07303e-05 Force max component initial, final = 0.180251 7.70081e-05 Final line search alpha, max atom move = 1 7.70081e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57893 | 0.57893 | 0.57893 | 0.0 | 84.53 Neigh | 0.02982 | 0.02982 | 0.02982 | 0.0 | 4.35 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 2.89 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.05571 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 915667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915667 -408.0106 -408.0106 -116.90243 56.59633 -39.348513 -367.95509 -408.0106 0 915700 -408.01132 -408.01132 60.889052 52.065295 63.78499 66.816873 -408.01132 0 915800 -408.01137 -408.01137 0.14181018 0.35608586 0.17027184 -0.10092715 -408.01137 0 915900 -408.01137 -408.01137 0.0050981435 -0.65183322 -0.14386051 0.81098816 -408.01137 0 916000 -408.01137 -408.01137 0.21862219 0.21413296 0.36106319 0.080670424 -408.01137 0 916100 -408.01137 -408.01137 -0.0019864653 0.00047403909 -0.00095015748 -0.0054832775 -408.01137 0 916200 -408.01137 -408.01137 -1.8917318e-05 -0.00010081512 9.6629684e-06 3.4400194e-05 -408.01137 0 916300 -408.01137 -408.01137 1.0776609e-05 1.4495642e-05 1.1676379e-05 6.1578048e-06 -408.01137 0 916374 -408.01137 -408.01137 -1.4125041e-07 -1.5738403e-07 -1.2897943e-07 -1.3738778e-07 -408.01137 0 Loop time of 0.826605 on 1 procs for 707 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 = -408.010597961 -408.011369155 -408.011369155 Force two-norm initial, final = 0.333015 2.1101e-10 Force max component initial, final = 0.315516 1.3493e-10 Final line search alpha, max atom move = 1 1.3493e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70328 | 0.70328 | 0.70328 | 0.0 | 85.08 Neigh | 0.031197 | 0.031197 | 0.031197 | 0.0 | 3.77 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 2.89 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06739 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 916374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916374 -408.05062 -408.05062 -165.47643 83.091716 -57.368441 -522.15255 -408.05062 0 916400 -408.0517 -408.0517 14.617948 34.138438 7.7931417 1.9222649 -408.0517 0 916500 -408.0518 -408.0518 -0.4120578 -1.4767547 -0.8798192 1.1204005 -408.0518 0 916600 -408.05181 -408.05181 0.63934719 0.4252002 0.70551565 0.78732572 -408.05181 0 916700 -408.05181 -408.05181 0.0002985872 0.00051825403 -0.0007329835 0.0011104911 -408.05181 0 916800 -408.05181 -408.05181 9.0704394e-08 6.2864107e-07 -7.0485671e-08 -2.8604222e-07 -408.05181 0 916815 -408.05181 -408.05181 -1.8867008e-06 -1.60794e-06 -1.9886355e-06 -2.063527e-06 -408.05181 0 Loop time of 0.655978 on 1 procs for 441 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 = -408.050615527 -408.051805275 -408.051805275 Force two-norm initial, final = 0.473336 3.6348e-09 Force max component initial, final = 0.447682 1.76931e-09 Final line search alpha, max atom move = 1 1.76931e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55467 | 0.55467 | 0.55467 | 0.0 | 84.56 Neigh | 0.042715 | 0.042715 | 0.042715 | 0.0 | 6.51 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 2.39 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.04237 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 916815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916815 -408.1018 -408.1018 -207.62535 106.22953 -65.914943 -663.19064 -408.1018 0 916900 -408.10431 -408.10431 4.4671755 28.697731 -23.803407 8.5072029 -408.10431 0 917000 -408.10433 -408.10433 0.58693706 -0.22645418 0.59804541 1.38922 -408.10433 0 917100 -408.10434 -408.10434 -0.11128402 -0.34286844 -0.04345217 0.05246854 -408.10434 0 917200 -408.10434 -408.10434 0.11494829 0.092940805 0.11149829 0.14040576 -408.10434 0 917300 -408.10434 -408.10434 0.0067876852 0.0070845808 0.0050227332 0.0082557415 -408.10434 0 917314 -408.10434 -408.10434 0.00021206526 -0.00060977313 0.00035860241 0.00088736651 -408.10434 0 Loop time of 0.751501 on 1 procs for 499 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 = -408.101797666 -408.104335031 -408.104335031 Force two-norm initial, final = 0.600992 2.42843e-06 Force max component initial, final = 0.568504 7.60727e-07 Final line search alpha, max atom move = 1 7.60727e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65047 | 0.65047 | 0.65047 | 0.0 | 86.56 Neigh | 0.032651 | 0.032651 | 0.032651 | 0.0 | 4.34 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 2.40 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.07 Other | | 0.04966 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917314 -408.16525 -408.16525 -251.23509 118.19657 -77.095906 -794.80592 -408.16525 0 917400 -408.16807 -408.16807 -2.4194005 7.5038636 -5.8722035 -8.8898616 -408.16807 0 917500 -408.1681 -408.1681 0.32773188 0.52624766 0.20167792 0.25527007 -408.1681 0 917600 -408.1681 -408.1681 0.28951401 0.44883039 0.27500765 0.14470399 -408.1681 0 917700 -408.1681 -408.1681 0.093139882 0.11062405 0.087801708 0.080993888 -408.1681 0 917800 -408.1681 -408.1681 -0.00071959008 -0.0002163589 -0.0012149193 -0.000727492 -408.1681 0 917900 -408.1681 -408.1681 4.961025e-05 0.00015062 -7.7288083e-05 7.5498828e-05 -408.1681 0 918000 -408.1681 -408.1681 8.3589353e-09 2.8445186e-06 -4.2572333e-06 1.4377916e-06 -408.1681 0 918100 -408.1681 -408.1681 -3.5087725e-08 -3.4179636e-08 -2.6790744e-08 -4.4292794e-08 -408.1681 0 918165 -408.1681 -408.1681 2.9083794e-08 2.663079e-08 3.8691425e-08 2.1929167e-08 -408.1681 0 Loop time of 1.52431 on 1 procs for 851 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 = -408.16525471 -408.168100171 -408.168100171 Force two-norm initial, final = 0.719018 4.73078e-11 Force max component initial, final = 0.681176 3.31528e-11 Final line search alpha, max atom move = 1 3.31528e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 83.39 Neigh | 0.087815 | 0.087815 | 0.087815 | 0.0 | 5.76 Comm | 0.045665 | 0.045665 | 0.045665 | 0.0 | 3.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1186 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 918165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918165 -408.23828 -408.23828 -285.87504 128.3735 -86.355743 -899.64289 -408.23828 0 918200 -408.24169 -408.24169 14.59843 27.162964 -26.641678 43.274004 -408.24169 0 918300 -408.24199 -408.24199 6.9500395 15.76172 -1.3521571 6.4405555 -408.24199 0 918400 -408.24199 -408.24199 -1.7529061 -0.55905827 -0.29719248 -4.4024676 -408.24199 0 918500 -408.24199 -408.24199 -0.10383483 -0.0033227973 -0.18426446 -0.12391722 -408.24199 0 918600 -408.24199 -408.24199 0.006293587 -0.02459635 0.011836349 0.031640763 -408.24199 0 918700 -408.24199 -408.24199 -0.057633553 -0.051972776 -0.055366665 -0.065561217 -408.24199 0 918800 -408.24199 -408.24199 0.0010333706 -0.00034903833 0.00048468367 0.0029644665 -408.24199 0 918900 -408.24199 -408.24199 -0.0021969197 -0.0022730843 -0.0022384089 -0.0020792659 -408.24199 0 919000 -408.24199 -408.24199 -2.7728279e-08 -1.1580133e-07 -8.2512547e-08 1.1512904e-07 -408.24199 0 919012 -408.24199 -408.24199 -3.2165873e-09 -2.1573992e-09 -5.1149857e-09 -2.3773772e-09 -408.24199 0 Loop time of 1.14753 on 1 procs for 847 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 = -408.238283502 -408.24199393 -408.24199393 Force two-norm initial, final = 0.813506 8.1882e-12 Force max component initial, final = 0.770824 4.38154e-12 Final line search alpha, max atom move = 1 4.38154e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97596 | 0.97596 | 0.97596 | 0.0 | 85.05 Neigh | 0.041708 | 0.041708 | 0.041708 | 0.0 | 3.63 Comm | 0.044653 | 0.044653 | 0.044653 | 0.0 | 3.89 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.07 Other | | 0.08418 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919012 -408.31897 -408.31897 -308.30501 132.44446 -85.934778 -971.42472 -408.31897 0 919100 -408.32335 -408.32335 4.6559958 0.28393894 12.047116 1.6369321 -408.32335 0 919200 -408.32338 -408.32338 -8.6759642 -8.1909523 -10.944673 -6.8922669 -408.32338 0 919300 -408.32338 -408.32338 0.0045855104 0.32549288 0.22429628 -0.53603263 -408.32338 0 919400 -408.32338 -408.32338 -0.00051855078 0.0024200096 -0.00025614879 -0.0037195132 -408.32338 0 919500 -408.32338 -408.32338 -1.9047466e-06 1.806149e-05 -3.4695735e-05 1.0920005e-05 -408.32338 0 919562 -408.32338 -408.32338 -3.2964383e-06 -3.2008142e-06 -3.4470595e-06 -3.2414412e-06 -408.32338 0 Loop time of 0.707385 on 1 procs for 550 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 = -408.318974937 -408.323379365 -408.323379365 Force two-norm initial, final = 0.877633 5.81437e-09 Force max component initial, final = 0.832085 2.95189e-09 Final line search alpha, max atom move = 1 2.95189e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56999 | 0.56999 | 0.56999 | 0.0 | 80.58 Neigh | 0.044719 | 0.044719 | 0.044719 | 0.0 | 6.32 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 2.91 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.08 Other | | 0.07143 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919562 -408.4042 -408.4042 -318.29477 123.04457 -77.527082 -1000.4018 -408.4042 0 919600 -408.40874 -408.40874 -88.388877 -186.61376 -179.2857 100.73283 -408.40874 0 919700 -408.40894 -408.40894 -1.3095308 1.167221 -3.6205252 -1.4752883 -408.40894 0 919800 -408.40895 -408.40895 -0.50927318 -0.58363283 -0.73977155 -0.20441516 -408.40895 0 919900 -408.40895 -408.40895 -0.12928264 -0.13686745 0.10221656 -0.35319702 -408.40895 0 920000 -408.40895 -408.40895 -0.0087783179 -0.0081551623 -0.0086083892 -0.0095714022 -408.40895 0 920018 -408.40895 -408.40895 -0.00029405654 -0.014683203 0.0048898311 0.0089112023 -408.40895 0 Loop time of 0.787497 on 1 procs for 456 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 = -408.404196159 -408.408949288 -408.408949288 Force two-norm initial, final = 0.902224 1.57828e-05 Force max component initial, final = 0.856644 1.25665e-05 Final line search alpha, max atom move = 1 1.25665e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59776 | 0.59776 | 0.59776 | 0.0 | 75.91 Neigh | 0.097172 | 0.097172 | 0.097172 | 0.0 | 12.34 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 2.25 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.07426 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 920018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920018 -408.48966 -408.48966 -313.46103 99.5649 -62.49248 -977.45551 -408.48966 0 920100 -408.49423 -408.49423 46.450051 30.75309 66.798013 41.799049 -408.49423 0 920200 -408.49425 -408.49425 0.99758862 1.4361446 0.20103616 1.3555851 -408.49425 0 920300 -408.49425 -408.49425 0.29119828 -0.080476359 -0.17971131 1.1337825 -408.49425 0 920400 -408.49425 -408.49425 0.010624698 -0.42507603 -0.19068627 0.64763639 -408.49425 0 920500 -408.49425 -408.49425 -0.050115339 -0.036278946 -0.056308188 -0.057758883 -408.49425 0 920600 -408.49425 -408.49425 0.00028562533 0.00040535845 0.00015617849 0.00029533904 -408.49425 0 920700 -408.49425 -408.49425 -1.5390427e-05 -1.3730686e-05 -1.7329136e-05 -1.5111458e-05 -408.49425 0 920745 -408.49425 -408.49425 1.605729e-05 4.1277248e-05 3.6351037e-05 -2.9456414e-05 -408.49425 0 Loop time of 0.97133 on 1 procs for 727 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 = -408.489658944 -408.494254709 -408.494254709 Force two-norm initial, final = 0.879326 5.34978e-08 Force max component initial, final = 0.836739 3.53166e-08 Final line search alpha, max atom move = 1 3.53166e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82176 | 0.82176 | 0.82176 | 0.0 | 84.60 Neigh | 0.036261 | 0.036261 | 0.036261 | 0.0 | 3.73 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 2.59 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.08 Other | | 0.08731 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920745 -408.56855 -408.56855 -283.18441 62.625729 -28.818953 -883.36001 -408.56855 0 920800 -408.57224 -408.57224 80.180149 124.98916 70.526483 45.024804 -408.57224 0 920900 -408.57236 -408.57236 2.9417556 -0.85012866 6.7533582 2.9220374 -408.57236 0 921000 -408.57236 -408.57236 0.5324366 0.18911779 1.8702189 -0.46202693 -408.57236 0 921100 -408.57236 -408.57236 0.031831968 0.46197756 -0.3568202 -0.0096614575 -408.57236 0 921200 -408.57236 -408.57236 0.019343299 -0.024571486 -0.0073898662 0.08999125 -408.57236 0 921300 -408.57236 -408.57236 0.00094296234 0.00039979527 0.001356999 0.0010720928 -408.57236 0 921400 -408.57236 -408.57236 8.332914e-07 8.1095345e-07 1.1811249e-06 5.0779582e-07 -408.57236 0 921500 -408.57236 -408.57236 -5.3058113e-10 -3.3355169e-10 2.4879073e-09 -3.746099e-09 -408.57236 0 921514 -408.57236 -408.57236 -9.8312203e-09 -1.8868435e-08 -9.8473589e-09 -7.7786695e-10 -408.57236 0 Loop time of 1.12722 on 1 procs for 769 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 = -408.568550685 -408.572358873 -408.572358873 Force two-norm initial, final = 0.792377 1.85994e-11 Force max component initial, final = 0.755972 1.61401e-11 Final line search alpha, max atom move = 1 1.61401e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97785 | 0.97785 | 0.97785 | 0.0 | 86.75 Neigh | 0.04051 | 0.04051 | 0.04051 | 0.0 | 3.59 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 2.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.07 Other | | 0.08015 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 921514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921514 -408.6342 -408.6342 -232.60715 10.363615 13.413428 -721.59848 -408.6342 0 921600 -408.63732 -408.63732 28.533499 47.391321 56.703372 -18.494195 -408.63732 0 921700 -408.63734 -408.63734 3.8109174 2.7972496 4.1598019 4.4757006 -408.63734 0 921800 -408.63734 -408.63734 1.6280336 0.96764654 1.9932046 1.9232497 -408.63734 0 921900 -408.63734 -408.63734 -0.0021060898 -0.023126301 -0.008081806 0.024889837 -408.63734 0 922000 -408.63734 -408.63734 0.0035277975 -0.0034107993 0.00075481485 0.013239377 -408.63734 0 922100 -408.63734 -408.63734 6.7483355e-05 5.4590109e-05 2.4117009e-05 0.00012374295 -408.63734 0 922200 -408.63734 -408.63734 3.1351568e-07 7.7516538e-06 -5.7296533e-06 -1.0814535e-06 -408.63734 0 922300 -408.63734 -408.63734 3.0321174e-08 -2.0627875e-08 1.232984e-07 -1.1707002e-08 -408.63734 0 922367 -408.63734 -408.63734 -5.1757117e-09 -2.7811409e-09 -1.2608502e-08 -1.3749195e-10 -408.63734 0 Loop time of 1.47339 on 1 procs for 853 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 = -408.63420093 -408.637340591 -408.637340591 Force two-norm initial, final = 0.646112 1.12427e-11 Force max component initial, final = 0.617383 1.07852e-11 Final line search alpha, max atom move = 1 1.07852e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 84.56 Neigh | 0.085511 | 0.085511 | 0.085511 | 0.0 | 5.80 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 2.12 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.1097 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 922367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922367 -408.68034 -408.68034 -159.99071 -50.556334 65.924431 -495.34022 -408.68034 0 922400 -408.68166 -408.68166 -7.5714817 -15.057559 -7.324389 -0.33249741 -408.68166 0 922500 -408.68174 -408.68174 1.8896919 -1.6507946 -0.21503016 7.5349004 -408.68174 0 922600 -408.68174 -408.68174 -1.6054524 -1.586051 -1.1959324 -2.0343739 -408.68174 0 922700 -408.68174 -408.68174 -0.046299809 0.048199665 -0.095660207 -0.091438884 -408.68174 0 922800 -408.68174 -408.68174 0.038743708 0.033156221 0.045136839 0.037938064 -408.68174 0 922900 -408.68174 -408.68174 7.1452925e-05 -0.00020688634 1.8360605e-05 0.00040288451 -408.68174 0 922912 -408.68174 -408.68174 3.8410493e-05 0.00045294414 -0.0002940292 -4.3683465e-05 -408.68174 0 Loop time of 0.831741 on 1 procs for 545 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 = -408.680342548 -408.681739469 -408.681739469 Force two-norm initial, final = 0.449345 4.70569e-07 Force max component initial, final = 0.423718 3.87382e-07 Final line search alpha, max atom move = 1 3.87382e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70246 | 0.70246 | 0.70246 | 0.0 | 84.46 Neigh | 0.036957 | 0.036957 | 0.036957 | 0.0 | 4.44 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 3.56 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.06 Other | | 0.06207 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922912 -408.7012 -408.7012 -71.816998 -115.02245 122.17359 -222.60213 -408.7012 0 923000 -408.70145 -408.70145 -5.4956992 -8.5332341 -3.556886 -4.3969774 -408.70145 0 923100 -408.70145 -408.70145 -1.1798768 -1.1610804 -1.6983837 -0.6801663 -408.70145 0 923200 -408.70145 -408.70145 -0.0086349657 0.0090249041 -0.022705084 -0.012224717 -408.70145 0 923300 -408.70145 -408.70145 0.00055247206 0.00025959679 0.00019260098 0.0012052184 -408.70145 0 923400 -408.70145 -408.70145 -1.353089e-09 2.1563093e-08 5.1935454e-10 -2.6141714e-08 -408.70145 0 923441 -408.70145 -408.70145 -2.035597e-08 1.9893248e-09 -4.7253763e-08 -1.5803471e-08 -408.70145 0 Loop time of 0.824252 on 1 procs for 529 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 = -408.701199355 -408.701451408 -408.701451408 Force two-norm initial, final = 0.245891 4.29363e-11 Force max component initial, final = 0.190391 4.0409e-11 Final line search alpha, max atom move = 1 4.0409e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 83.66 Neigh | 0.021362 | 0.021362 | 0.021362 | 0.0 | 2.59 Comm | 0.030817 | 0.030817 | 0.030817 | 0.0 | 3.74 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.07 Other | | 0.08185 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 923441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923441 -408.69697 -408.69697 14.06278 -188.54583 170.35799 60.376187 -408.69697 0 923500 -408.697 -408.697 -1.2915115 -1.6046938 -0.6672958 -1.6025448 -408.697 0 923600 -408.69701 -408.69701 0.020002322 0.019435133 0.020835804 0.019736028 -408.69701 0 923700 -408.69701 -408.69701 6.2715724e-07 5.2557737e-05 5.9597593e-05 -0.00011027386 -408.69701 0 923800 -408.69701 -408.69701 -5.8451216e-08 -1.0433166e-07 -4.1412048e-08 -2.9609936e-08 -408.69701 0 923900 -408.69701 -408.69701 -1.357655e-09 -5.4913436e-09 3.476336e-09 -2.0579572e-09 -408.69701 0 923950 -408.69701 -408.69701 -7.5621789e-11 -8.6406453e-10 -9.8665359e-10 1.6238527e-09 -408.69701 0 Loop time of 0.742374 on 1 procs for 509 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 = -408.696965091 -408.697005047 -408.697005047 Force two-norm initial, final = 0.223842 2.77491e-12 Force max component initial, final = 0.161253 1.38876e-12 Final line search alpha, max atom move = 1 1.38876e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64569 | 0.64569 | 0.64569 | 0.0 | 86.98 Neigh | 0.015468 | 0.015468 | 0.015468 | 0.0 | 2.08 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 2.12 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.06492 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 923950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923950 -408.67049 -408.67049 94.117722 -234.71065 211.23354 305.83028 -408.67049 0 924000 -408.67096 -408.67096 -5.6763892 0.083120774 -23.043838 5.9315501 -408.67096 0 924100 -408.67097 -408.67097 0.31095382 0.46858273 -0.6178979 1.0821767 -408.67097 0 924200 -408.67098 -408.67098 0.056503381 0.71854882 -0.93117999 0.38214131 -408.67098 0 924300 -408.67098 -408.67098 0.23565071 0.12188809 0.10671697 0.47834706 -408.67098 0 924400 -408.67098 -408.67098 0.0080874496 0.0081492278 0.010432195 0.0056809259 -408.67098 0 924500 -408.67098 -408.67098 -6.1954924e-05 4.7198867e-05 -1.0163424e-05 -0.00022290021 -408.67098 0 924600 -408.67098 -408.67098 -6.5936228e-05 -4.3154733e-05 -9.6135722e-05 -5.8518229e-05 -408.67098 0 924700 -408.67098 -408.67098 -5.6938618e-08 -1.7490275e-07 -1.4708393e-07 1.5117082e-07 -408.67098 0 924800 -408.67098 -408.67098 3.8030163e-09 8.1568164e-09 7.1959974e-09 -3.9437648e-09 -408.67098 0 924860 -408.67098 -408.67098 3.8885468e-09 3.0679201e-10 9.6241627e-09 1.7346856e-09 -408.67098 0 Loop time of 1.51443 on 1 procs for 910 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 = -408.670492484 -408.670975112 -408.670975112 Force two-norm initial, final = 0.384793 8.81491e-12 Force max component initial, final = 0.261563 8.23036e-12 Final line search alpha, max atom move = 1 8.23036e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 88.62 Neigh | 0.023072 | 0.023072 | 0.023072 | 0.0 | 1.52 Comm | 0.029924 | 0.029924 | 0.029924 | 0.0 | 1.98 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1183 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 924860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924860 -408.62699 -408.62699 160.64227 -259.78983 238.1137 503.60296 -408.62699 0 924900 -408.62814 -408.62814 16.91225 3.1515754 -1.9219029 49.507077 -408.62814 0 925000 -408.62821 -408.62821 -0.47492901 0.44592726 0.092424469 -1.9631388 -408.62821 0 925100 -408.62821 -408.62821 0.47920568 1.2112428 0.6250708 -0.39869656 -408.62821 0 925200 -408.62821 -408.62821 -0.58045902 -1.0341673 -0.67280608 -0.034403712 -408.62821 0 925300 -408.62821 -408.62821 -0.024294883 -0.018093601 -0.023612085 -0.031178964 -408.62821 0 925400 -408.62821 -408.62821 -7.1399541e-05 -0.00091519235 0.00224729 -0.0015462963 -408.62821 0 925500 -408.62821 -408.62821 -0.00068025167 -0.000796514 0.00040441539 -0.0016486564 -408.62821 0 925600 -408.62821 -408.62821 -1.0105395e-06 -4.9269687e-06 2.2778811e-06 -3.825307e-07 -408.62821 0 925700 -408.62821 -408.62821 -5.5669292e-09 -1.0041812e-08 -4.1554873e-10 -6.243427e-09 -408.62821 0 925765 -408.62821 -408.62821 -6.5523649e-09 -1.0662072e-08 -1.4404684e-08 5.4096612e-09 -408.62821 0 Loop time of 1.31576 on 1 procs for 905 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 = -408.626993438 -408.628206742 -408.628206742 Force two-norm initial, final = 0.542514 1.61068e-11 Force max component initial, final = 0.430741 1.23201e-11 Final line search alpha, max atom move = 1 1.23201e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 89.23 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 1.46 Comm | 0.031569 | 0.031569 | 0.031569 | 0.0 | 2.40 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.08982 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925765 -408.57426 -408.57426 199.10668 -269.77273 244.71827 622.3745 -408.57426 0 925800 -408.57597 -408.57597 -4.0995439 46.031228 16.21442 -74.54428 -408.57597 0 925870 -408.57606 -408.57606 13.949886 0.83632271 25.522631 15.490705 -408.57606 0 Loop time of 0.190927 on 1 procs for 105 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.57426242 -408.5760567 -408.5760567 Force two-norm initial, final = 0.638581 0.0260099 Force max component initial, final = 0.532396 0.021833 Final line search alpha, max atom move = 1.22734e-05 2.67966e-07 Iterations, force evaluations = 105 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14566 | 0.14566 | 0.14566 | 0.0 | 76.29 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 12.70 Comm | 0.0064394 | 0.0064394 | 0.0064394 | 0.0 | 3.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.09 Other | | 0.01438 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925870 -408.5182 -408.5182 231.49302 -261.51927 261.23904 694.75929 -408.5182 0 925900 -408.52013 -408.52013 -35.921278 -46.150868 -61.650484 0.037517275 -408.52013 0 926000 -408.5203 -408.5203 -0.56195232 -1.946851 -1.5555591 1.8165532 -408.5203 0 926100 -408.52031 -408.52031 -0.39361078 -0.18136531 -1.1101496 0.11068255 -408.52031 0 926200 -408.52031 -408.52031 -0.21278159 0.0018708746 -0.45635969 -0.18385596 -408.52031 0 926300 -408.52031 -408.52031 0.054198951 0.058664048 0.052978076 0.050954727 -408.52031 0 926400 -408.52031 -408.52031 -0.0023772824 -0.0027920483 -0.0019127905 -0.0024270084 -408.52031 0 926500 -408.52031 -408.52031 -1.7546882e-06 -8.1370616e-06 1.133722e-05 -8.4642228e-06 -408.52031 0 926600 -408.52031 -408.52031 -7.6960272e-07 -8.0464306e-07 -7.7605956e-07 -7.2810555e-07 -408.52031 0 926609 -408.52031 -408.52031 4.3735281e-08 1.2820561e-07 1.0847788e-07 -1.0547765e-07 -408.52031 0 Loop time of 0.966099 on 1 procs for 739 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 = -408.518202394 -408.520307426 -408.520307426 Force two-norm initial, final = 0.696405 3.22858e-10 Force max component initial, final = 0.594404 1.09737e-10 Final line search alpha, max atom move = 1 1.09737e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80709 | 0.80709 | 0.80709 | 0.0 | 83.54 Neigh | 0.039577 | 0.039577 | 0.039577 | 0.0 | 4.10 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 2.82 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.09124 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 926609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926609 -408.46524 -408.46524 208.73739 -236.37124 211.63606 650.94735 -408.46524 0 926700 -408.46712 -408.46712 -1.1576872 -0.15433245 0.087391001 -3.40612 -408.46712 0 926800 -408.46713 -408.46713 -0.1812913 0.34980052 -0.57236369 -0.32131072 -408.46713 0 926900 -408.46713 -408.46713 0.051535822 0.094844719 -0.31237965 0.3721424 -408.46713 0 927000 -408.46713 -408.46713 -0.21547672 -0.14199865 -0.29785164 -0.20657988 -408.46713 0 927100 -408.46713 -408.46713 0.0025373702 0.0082782303 -0.0061165174 0.0054503977 -408.46713 0 927200 -408.46713 -408.46713 7.7803754e-05 0.00019042691 6.1198289e-05 -1.8213938e-05 -408.46713 0 927300 -408.46713 -408.46713 5.5578354e-08 5.5338794e-07 -1.9905051e-07 -1.8760237e-07 -408.46713 0 927400 -408.46713 -408.46713 1.3080131e-08 7.3839026e-09 1.4974293e-08 1.6882197e-08 -408.46713 0 927418 -408.46713 -408.46713 -3.8337986e-09 -3.4515112e-09 -6.3116624e-09 -1.7382223e-09 -408.46713 0 Loop time of 1.16548 on 1 procs for 809 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 = -408.46524133 -408.467130849 -408.467130849 Force two-norm initial, final = 0.642576 7.70432e-12 Force max component initial, final = 0.557025 5.40137e-12 Final line search alpha, max atom move = 1 5.40137e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96999 | 0.96999 | 0.96999 | 0.0 | 83.23 Neigh | 0.037577 | 0.037577 | 0.037577 | 0.0 | 3.22 Comm | 0.041915 | 0.041915 | 0.041915 | 0.0 | 3.60 Output | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.07 Other | | 0.1032 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927418 -408.41901 -408.41901 183.5521 -200.9636 179.57722 572.04268 -408.41901 0 927435 -408.41985 -408.41985 145.97353 -37.351682 259.36466 215.90762 -408.41985 0 Loop time of 0.0634909 on 1 procs for 17 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.41901261 -408.419846986 -408.419846986 Force two-norm initial, final = 0.561764 0.291517 Force max component initial, final = 0.489591 0.222006 Final line search alpha, max atom move = 8.59143e-08 1.90735e-08 Iterations, force evaluations = 17 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049851 | 0.049851 | 0.049851 | 0.0 | 78.52 Neigh | 0.0067737 | 0.0067737 | 0.0067737 | 0.0 | 10.67 Comm | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.004782 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927435 -408.38002 -408.38002 299.89753 -195.17921 403.23241 691.6394 -408.38002 0 927500 -408.38179 -408.38179 10.841717 0.91384103 53.651816 -22.040508 -408.38179 0 927600 -408.3819 -408.3819 0.3431622 0.48929728 0.54232094 -0.0021316288 -408.3819 0 927700 -408.3819 -408.3819 0.1184623 0.66546605 -0.29634391 -0.013735234 -408.3819 0 927800 -408.3819 -408.3819 0.10116585 0.38989027 0.0033414013 -0.08973413 -408.3819 0 927900 -408.3819 -408.3819 -0.10780987 -0.038779842 -0.18696708 -0.097682698 -408.3819 0 927943 -408.3819 -408.3819 -0.043920007 -0.037138312 -0.010239244 -0.084382464 -408.3819 0 Loop time of 1.10018 on 1 procs for 508 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 = -408.380017565 -408.381897694 -408.381897694 Force two-norm initial, final = 0.717771 9.56444e-05 Force max component initial, final = 0.591979 7.22213e-05 Final line search alpha, max atom move = 1 7.22213e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92067 | 0.92067 | 0.92067 | 0.0 | 83.68 Neigh | 0.04077 | 0.04077 | 0.04077 | 0.0 | 3.71 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 1.72 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.05 Other | | 0.1192 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 927943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927943 -408.35374 -408.35374 110.21939 -112.84799 99.116944 344.38921 -408.35374 0 928000 -408.35425 -408.35425 4.9488942 -5.939124 12.259785 8.5260213 -408.35425 0 928100 -408.35426 -408.35426 -1.758416 -1.4678543 -2.3246955 -1.4826983 -408.35426 0 928200 -408.35426 -408.35426 -0.30088605 0.10947317 -1.2990983 0.28696694 -408.35426 0 928300 -408.35426 -408.35426 -0.91044441 0.1754963 -3.119244 0.2124145 -408.35426 0 928400 -408.35426 -408.35426 -0.0034689877 -0.0020152585 -0.053152551 0.044760846 -408.35426 0 928418 -408.35426 -408.35426 -0.077507074 -0.0019479897 -0.13967474 -0.090898492 -408.35426 0 Loop time of 0.584039 on 1 procs for 475 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.353741209 -408.354263494 -408.354263494 Force two-norm initial, final = 0.333574 0.000153396 Force max component initial, final = 0.294837 0.000119585 Final line search alpha, max atom move = 1 0.000119585 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49841 | 0.49841 | 0.49841 | 0.0 | 85.34 Neigh | 0.021373 | 0.021373 | 0.021373 | 0.0 | 3.66 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 2.81 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.04726 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 928418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928418 -408.33794 -408.33794 64.748608 -62.686876 57.411765 199.52093 -408.33794 0 928500 -408.33812 -408.33812 -1.7072526 -2.3713711 -0.42419216 -2.3261945 -408.33812 0 928600 -408.33812 -408.33812 0.21608735 -0.10863828 0.91153065 -0.15463033 -408.33812 0 928700 -408.33812 -408.33812 0.13241713 -0.55917286 0.43616426 0.52025998 -408.33812 0 928800 -408.33812 -408.33812 0.3387524 0.65076172 0.064739881 0.3007556 -408.33812 0 928900 -408.33812 -408.33812 0.0049473382 0.0027379401 0.0057820907 0.0063219837 -408.33812 0 929000 -408.33812 -408.33812 1.1660935e-05 7.3975306e-06 1.4468965e-05 1.3116309e-05 -408.33812 0 929100 -408.33812 -408.33812 1.6580136e-06 4.1919371e-06 -9.604523e-07 1.7425561e-06 -408.33812 0 929150 -408.33812 -408.33812 -1.1319581e-09 1.4451207e-08 -5.0771027e-09 -1.2769979e-08 -408.33812 0 Loop time of 0.971362 on 1 procs for 732 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 = -408.337944057 -408.338119951 -408.338119951 Force two-norm initial, final = 0.192578 2.83284e-11 Force max component initial, final = 0.17083 1.23745e-11 Final line search alpha, max atom move = 1 1.23745e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85049 | 0.85049 | 0.85049 | 0.0 | 87.56 Neigh | 0.016995 | 0.016995 | 0.016995 | 0.0 | 1.75 Comm | 0.023111 | 0.023111 | 0.023111 | 0.0 | 2.38 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.07 Other | | 0.0799 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 929150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929150 -408.33419 -408.33419 16.053181 -13.871658 14.170639 47.860562 -408.33419 0 929200 -408.3342 -408.3342 -0.57557022 -0.55184192 -0.60585879 -0.56900996 -408.3342 0 929300 -408.3342 -408.3342 -0.093032002 -0.075523362 -0.05395326 -0.14961938 -408.3342 0 929336 -408.3342 -408.3342 -0.010177808 0.043278495 -0.094479336 0.020667416 -408.3342 0 Loop time of 0.204995 on 1 procs for 186 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 = -408.334193045 -408.334203281 -408.334203281 Force two-norm initial, final = 0.0460243 0.000101029 Force max component initial, final = 0.0409807 8.08989e-05 Final line search alpha, max atom move = 1 8.08989e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18146 | 0.18146 | 0.18146 | 0.0 | 88.52 Neigh | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.45 Comm | 0.0054464 | 0.0054464 | 0.0054464 | 0.0 | 2.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.09 Other | | 0.01695 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 929336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929336 -408.34299 -408.34299 -35.24689 30.004755 -28.902467 -106.84296 -408.34299 0 929400 -408.34304 -408.34304 7.0508078 8.7963613 2.7343033 9.621759 -408.34304 0 929500 -408.34304 -408.34304 0.21033517 -0.17016275 0.5294504 0.27171788 -408.34304 0 929600 -408.34304 -408.34304 0.01356978 -0.0040590247 -0.029744342 0.074512707 -408.34304 0 929700 -408.34304 -408.34304 -0.04967057 -0.014692849 -0.038194523 -0.096124339 -408.34304 0 929799 -408.34304 -408.34304 -1.7200158e-05 8.9910616e-05 -8.103805e-05 -6.0473039e-05 -408.34304 0 Loop time of 0.627331 on 1 procs for 463 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 = -408.342993062 -408.343042535 -408.343042535 Force two-norm initial, final = 0.101724 1.18399e-07 Force max component initial, final = 0.0914858 7.69829e-08 Final line search alpha, max atom move = 1 7.69829e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54806 | 0.54806 | 0.54806 | 0.0 | 87.36 Neigh | 0.012726 | 0.012726 | 0.012726 | 0.0 | 2.03 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.34 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.07 Other | | 0.05138 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 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 : 929799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929799 -408.36373 -408.36373 -82.352554 79.195753 -73.620448 -252.63297 -408.36373 0 929800 -408.36375 -408.36375 79.986018 138.3499 69.141275 32.466877 -408.36375 0 929900 -408.36402 -408.36402 3.8440548 4.1470766 3.738544 3.6465438 -408.36402 0 930000 -408.36402 -408.36402 -1.3552214 -1.7104696 -1.0358273 -1.3193672 -408.36402 0 930100 -408.36402 -408.36402 -0.44781583 -0.49749874 -0.29806767 -0.54788107 -408.36402 0 930200 -408.36402 -408.36402 -0.0034339956 0.0024231994 0.026943327 -0.039668513 -408.36402 0 930300 -408.36402 -408.36402 -9.26042e-06 -2.2196094e-05 -3.2124804e-06 -2.3726853e-06 -408.36402 0 930400 -408.36402 -408.36402 1.8559651e-06 1.3162753e-06 9.5053318e-07 3.3010868e-06 -408.36402 0 930492 -408.36402 -408.36402 -2.8700977e-09 -4.7333393e-09 -1.5802509e-09 -2.2967029e-09 -408.36402 0 Loop time of 1.11778 on 1 procs for 693 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 = -408.36373173 -408.364016817 -408.364016817 Force two-norm initial, final = 0.243756 6.90237e-12 Force max component initial, final = 0.216314 4.05229e-12 Final line search alpha, max atom move = 1 4.05229e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9623 | 0.9623 | 0.9623 | 0.0 | 86.09 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.75 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 3.42 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.09689 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 930492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930492 -408.39513 -408.39513 -121.78616 126.45127 -109.50258 -382.30719 -408.39513 0 930500 -408.3956 -408.3956 -48.931855 1.0570934 -57.335729 -90.516929 -408.3956 0 930600 -408.3958 -408.3958 0.24497478 0.018099432 -0.085338377 0.80216329 -408.3958 0 930700 -408.3958 -408.3958 0.014776863 -0.1766084 0.30320508 -0.082266099 -408.3958 0 930800 -408.3958 -408.3958 0.0092669431 0.013405362 0.00026698298 0.014128484 -408.3958 0 930900 -408.3958 -408.3958 -7.6477073e-05 0.00019874663 1.5151019e-05 -0.00044332887 -408.3958 0 931000 -408.3958 -408.3958 -2.8043656e-06 -3.9109026e-06 -4.1325207e-06 -3.6967368e-07 -408.3958 0 931100 -408.3958 -408.3958 1.0473342e-09 3.0369487e-09 6.006718e-09 -5.901664e-09 -408.3958 0 931137 -408.3958 -408.3958 -1.5374669e-08 -1.757613e-08 2.852237e-08 -5.7070247e-08 -408.3958 0 Loop time of 0.755437 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.39513362 -408.395803554 -408.395803554 Force two-norm initial, final = 0.37035 5.6904e-11 Force max component initial, final = 0.327321 4.8865e-11 Final line search alpha, max atom move = 1 4.8865e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64489 | 0.64489 | 0.64489 | 0.0 | 85.37 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 3.46 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 2.84 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.08 Other | | 0.06226 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931137 -408.43684 -408.43684 -160.51478 162.47705 -147.91108 -496.1103 -408.43684 0 931200 -408.43795 -408.43795 7.3752471 11.563083 9.3095345 1.2531241 -408.43795 0 931300 -408.43798 -408.43798 0.16728306 0.10869765 0.23064265 0.16250887 -408.43798 0 931400 -408.43798 -408.43798 0.006402588 -0.0054857469 -0.031511409 0.05620492 -408.43798 0 931500 -408.43798 -408.43798 0.0059648435 -0.0037565459 0.017603515 0.0040475613 -408.43798 0 931600 -408.43798 -408.43798 1.7477867e-06 2.4830649e-05 2.1136881e-05 -4.072417e-05 -408.43798 0 931654 -408.43798 -408.43798 2.7063649e-07 -3.2633992e-07 4.4863789e-07 6.896115e-07 -408.43798 0 Loop time of 0.75667 on 1 procs for 517 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 = -408.436835442 -408.437981911 -408.437981911 Force two-norm initial, final = 0.4816 1.85513e-09 Force max component initial, final = 0.424708 5.90409e-10 Final line search alpha, max atom move = 1 5.90409e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 83.76 Neigh | 0.027788 | 0.027788 | 0.027788 | 0.0 | 3.67 Comm | 0.028426 | 0.028426 | 0.028426 | 0.0 | 3.76 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.06612 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 931654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931654 -408.48586 -408.48586 -184.03222 204.31236 -178.99666 -577.41237 -408.48586 0 931700 -408.48833 -408.48833 -55.158421 -3.6361549 -95.600858 -66.238251 -408.48833 0 931800 -408.48843 -408.48843 0.33882971 -0.67618809 0.18780716 1.5048701 -408.48843 0 931900 -408.48843 -408.48843 -0.16435247 -1.0575876 1.0660926 -0.50156234 -408.48843 0 932000 -408.48843 -408.48843 -0.047346547 0.014290706 0.010288725 -0.16661907 -408.48843 0 932100 -408.48843 -408.48843 -7.9873472e-05 -0.0011915385 0.001562625 -0.00061070693 -408.48843 0 932200 -408.48843 -408.48843 2.7605147e-07 2.033554e-07 2.7052524e-07 3.5427379e-07 -408.48843 0 932232 -408.48843 -408.48843 -1.3471533e-08 -2.8151124e-08 3.7621938e-09 -1.6025669e-08 -408.48843 0 Loop time of 1.0538 on 1 procs for 578 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 = -408.485856704 -408.488429746 -408.488429746 Force two-norm initial, final = 0.566295 2.94056e-11 Force max component initial, final = 0.494236 2.40871e-11 Final line search alpha, max atom move = 1 2.40871e-11 Iterations, force evaluations = 578 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85709 | 0.85709 | 0.85709 | 0.0 | 81.33 Neigh | 0.081654 | 0.081654 | 0.081654 | 0.0 | 7.75 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 1.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.09333 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 932232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932232 -408.54117 -408.54117 -201.46337 229.39533 -206.26833 -627.51711 -408.54117 0 932300 -408.54301 -408.54301 7.6583734 -26.466134 19.422031 30.019223 -408.54301 0 932400 -408.54307 -408.54307 8.8541306 10.973464 12.480669 3.1082589 -408.54307 0 932500 -408.54307 -408.54307 0.24145658 0.28161947 0.27784648 0.16490379 -408.54307 0 932600 -408.54307 -408.54307 -3.1435813e-06 -0.0096254942 0.0079340622 0.0016820012 -408.54307 0 932700 -408.54307 -408.54307 -3.2556922e-05 3.9493279e-06 -3.8959839e-05 -6.2660254e-05 -408.54307 0 932714 -408.54307 -408.54307 -5.8299834e-07 1.1992275e-06 5.09987e-07 -3.4582095e-06 -408.54307 0 Loop time of 0.920465 on 1 procs for 482 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 = -408.541168937 -408.543067531 -408.543067531 Force two-norm initial, final = 0.620198 4.46089e-09 Force max component initial, final = 0.537032 2.95992e-09 Final line search alpha, max atom move = 1 2.95992e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78969 | 0.78969 | 0.78969 | 0.0 | 85.79 Neigh | 0.048713 | 0.048713 | 0.048713 | 0.0 | 5.29 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 2.00 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.05 Other | | 0.06309 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 932714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932714 -408.59601 -408.59601 -199.44483 249.02494 -224.36652 -622.99292 -408.59601 0 932800 -408.5979 -408.5979 -0.70860902 1.1430402 -20.980418 17.711551 -408.5979 0 932900 -408.59791 -408.59791 0.60199077 -1.7225923 1.0343367 2.4942279 -408.59791 0 933000 -408.59791 -408.59791 -0.2452732 0.37485398 0.20224704 -1.3129206 -408.59791 0 933100 -408.59791 -408.59791 0.12234344 -0.26212278 0.0032712466 0.62588185 -408.59791 0 933200 -408.59791 -408.59791 0.016879794 0.037053318 0.00670515 0.0068809133 -408.59791 0 933300 -408.59791 -408.59791 0.00017316178 0.0003842804 0.00059356196 -0.00045835702 -408.59791 0 933400 -408.59791 -408.59791 4.4188604e-07 8.746692e-06 -3.4135842e-06 -4.0074497e-06 -408.59791 0 933500 -408.59791 -408.59791 -1.0337274e-09 -8.8952397e-09 8.3474024e-09 -2.5533451e-09 -408.59791 0 933598 -408.59791 -408.59791 -2.97795e-09 -2.4345605e-09 -2.5407952e-09 -3.9584944e-09 -408.59791 0 Loop time of 1.17963 on 1 procs for 884 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 = -408.596005015 -408.597912679 -408.597912679 Force two-norm initial, final = 0.626899 6.23799e-12 Force max component initial, final = 0.533066 3.38755e-12 Final line search alpha, max atom move = 1 3.38755e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 84.92 Neigh | 0.056333 | 0.056333 | 0.056333 | 0.0 | 4.78 Comm | 0.030415 | 0.030415 | 0.030415 | 0.0 | 2.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.08 Other | | 0.09007 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933598 -408.64589 -408.64589 -178.59556 251.18763 -230.2627 -556.7116 -408.64589 0 933600 -408.64603 -408.64603 -62.054052 -95.543125 -99.437849 8.818817 -408.64603 0 933700 -408.64743 -408.64743 -4.4199762 -6.0470156 -2.5834002 -4.6295129 -408.64743 0 933800 -408.64744 -408.64744 -1.7858882 -2.8544431 -1.7848691 -0.71835258 -408.64744 0 933900 -408.64745 -408.64745 -0.071939082 -0.041665505 -0.13005204 -0.044099704 -408.64745 0 934000 -408.64745 -408.64745 0.018012043 0.010259281 0.022262398 0.021514449 -408.64745 0 934100 -408.64745 -408.64745 -7.6668794e-07 -2.9058608e-06 1.0818933e-06 -4.7609634e-07 -408.64745 0 934182 -408.64745 -408.64745 -7.6362372e-09 -9.5444401e-09 -1.4481577e-08 1.1173057e-09 -408.64745 0 Loop time of 0.964593 on 1 procs for 584 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 = -408.645890956 -408.647445058 -408.647445058 Force two-norm initial, final = 0.577415 2.18651e-11 Force max component initial, final = 0.47627 1.23892e-11 Final line search alpha, max atom move = 1 1.23892e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77721 | 0.77721 | 0.77721 | 0.0 | 80.57 Neigh | 0.035209 | 0.035209 | 0.035209 | 0.0 | 3.65 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 3.76 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.1151 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 934182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934182 -408.68358 -408.68358 -131.486 242.9809 -218.35379 -419.08512 -408.68358 0 934200 -408.68436 -408.68436 14.477987 8.1678378 38.926106 -3.6599831 -408.68436 0 934300 -408.68448 -408.68448 3.9969998 6.2724092 0.45511373 5.2634765 -408.68448 0 934400 -408.68449 -408.68449 0.080684495 -0.11314356 0.17380713 0.18138992 -408.68449 0 934500 -408.68449 -408.68449 0.056315723 0.098530415 -0.096558971 0.16697572 -408.68449 0 934600 -408.68449 -408.68449 -0.019820761 -0.035612716 -0.012871795 -0.010977773 -408.68449 0 934700 -408.68449 -408.68449 0.00029275618 0.00036261749 0.00035278475 0.00016286632 -408.68449 0 934800 -408.68449 -408.68449 -3.2190748e-05 -3.5177048e-05 -5.9770919e-05 -1.6242763e-06 -408.68449 0 934900 -408.68449 -408.68449 1.2103214e-08 1.8860699e-07 -4.8302767e-07 3.3073032e-07 -408.68449 0 934938 -408.68449 -408.68449 7.9414016e-09 -2.2366087e-08 -2.2166686e-08 6.8356978e-08 -408.68449 0 Loop time of 1.00356 on 1 procs for 756 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 = -408.683579325 -408.684485048 -408.684485048 Force two-norm initial, final = 0.467996 1.33925e-10 Force max component initial, final = 0.358477 5.84773e-11 Final line search alpha, max atom move = 1 5.84773e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82865 | 0.82865 | 0.82865 | 0.0 | 82.57 Neigh | 0.027147 | 0.027147 | 0.027147 | 0.0 | 2.71 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 2.56 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.1211 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 934938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934938 -408.7029 -408.7029 -65.658572 211.32188 -195.77722 -212.52038 -408.7029 0 935000 -408.70315 -408.70315 -0.85231952 -3.2282062 -1.5394414 2.2106891 -408.70315 0 935100 -408.70316 -408.70316 -1.3585536 -2.0909788 0.28723786 -2.2719197 -408.70316 0 935200 -408.70316 -408.70316 -0.44573371 -0.152361 -1.0005879 -0.18425222 -408.70316 0 935300 -408.70316 -408.70316 0.024606637 0.095081473 -0.16656427 0.14530271 -408.70316 0 935400 -408.70316 -408.70316 -0.0053918651 -0.008330518 -0.0040413266 -0.0038037506 -408.70316 0 935441 -408.70316 -408.70316 -2.1415117e-07 0.00031272559 -8.5658528e-06 -0.00030480219 -408.70316 0 Loop time of 0.588197 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.702901769 -408.703158748 -408.703158748 Force two-norm initial, final = 0.311444 4.73536e-07 Force max component initial, final = 0.181766 2.67397e-07 Final line search alpha, max atom move = 1 2.67397e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50095 | 0.50095 | 0.50095 | 0.0 | 85.17 Neigh | 0.021303 | 0.021303 | 0.021303 | 0.0 | 3.62 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04822 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935441 -408.69869 -408.69869 17.49405 160.71787 -156.13475 47.899027 -408.69869 0 935500 -408.69872 -408.69872 -0.73031113 0.20320776 -2.2029868 -0.19115433 -408.69872 0 935600 -408.69872 -408.69872 -0.38874036 0.074852732 -1.1206016 -0.12047226 -408.69872 0 935700 -408.69872 -408.69872 -0.14163304 -0.25357317 -0.069189044 -0.1021369 -408.69872 0 935786 -408.69872 -408.69872 -0.024436101 -0.0387552 -0.0095507336 -0.025002369 -408.69872 0 Loop time of 0.565431 on 1 procs for 345 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 = -408.698689956 -408.698718987 -408.698718987 Force two-norm initial, final = 0.196404 7.06628e-05 Force max component initial, final = 0.137453 3.31412e-05 Final line search alpha, max atom move = 1 3.31412e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50826 | 0.50826 | 0.50826 | 0.0 | 89.89 Neigh | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.43 Comm | 0.010667 | 0.010667 | 0.010667 | 0.0 | 1.89 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.06 Other | | 0.04367 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935786 -408.66835 -408.66835 112.49879 98.419994 -104.45938 343.53575 -408.66835 0 935800 -408.6688 -408.6688 -16.097172 -41.794144 48.529672 -55.027046 -408.6688 0 935900 -408.6689 -408.6689 3.4256058 2.6760869 3.6587997 3.9419306 -408.6689 0 936000 -408.6689 -408.6689 0.046052189 0.13121565 0.061169474 -0.054228557 -408.6689 0 936100 -408.6689 -408.6689 0.12814705 0.16656744 0.35655647 -0.13868275 -408.6689 0 936200 -408.6689 -408.6689 0.057358548 0.046427486 0.054971501 0.070676656 -408.6689 0 936300 -408.6689 -408.6689 0.0044227 0.0084205667 0.014917772 -0.010070238 -408.6689 0 936400 -408.6689 -408.6689 -0.00048679753 -0.0061835591 -0.0098735714 0.014596738 -408.6689 0 936500 -408.6689 -408.6689 -0.00036324872 -0.00036156226 -0.00034186716 -0.00038631675 -408.6689 0 936600 -408.6689 -408.6689 6.5973016e-08 4.9976249e-08 1.1693572e-08 1.3624923e-07 -408.6689 0 936674 -408.6689 -408.6689 -2.5495867e-09 -8.4065475e-09 -1.6503226e-09 2.4081099e-09 -408.6689 0 Loop time of 1.10542 on 1 procs for 888 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 = -408.66834578 -408.668896936 -408.668896936 Force two-norm initial, final = 0.331216 1.57531e-11 Force max component initial, final = 0.29381 7.19022e-12 Final line search alpha, max atom move = 1 7.19022e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96484 | 0.96484 | 0.96484 | 0.0 | 87.28 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 1.61 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 2.45 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.09468 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 936674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936674 -408.61454 -408.61454 199.8027 27.758715 -49.41947 621.06886 -408.61454 0 936700 -408.61616 -408.61616 3.6473549 9.2148995 10.445579 -8.7184134 -408.61616 0 936800 -408.61631 -408.61631 -1.0031946 0.1285337 -1.490151 -1.6479666 -408.61631 0 936900 -408.61631 -408.61631 -0.20520734 -0.25767653 -0.098158464 -0.25978703 -408.61631 0 937000 -408.61631 -408.61631 -0.16196331 -0.053760587 -0.27732765 -0.1548017 -408.61631 0 937100 -408.61631 -408.61631 -0.054925327 -0.073248391 -0.26974441 0.17821682 -408.61631 0 937200 -408.61631 -408.61631 -0.00085000372 -0.0031021927 -0.001226279 0.0017784605 -408.61631 0 937210 -408.61631 -408.61631 -0.0029892734 -0.0046507333 -0.0018242693 -0.0024928178 -408.61631 0 Loop time of 0.630506 on 1 procs for 536 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.614543637 -408.616306454 -408.616306454 Force two-norm initial, final = 0.558477 5.04982e-06 Force max component initial, final = 0.531218 3.97888e-06 Final line search alpha, max atom move = 1 3.97888e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53794 | 0.53794 | 0.53794 | 0.0 | 85.32 Neigh | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.39 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 2.89 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.05233 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937210 -408.54262 -408.54262 272.60019 -37.525654 1.7833205 853.5429 -408.54262 0 937300 -408.54585 -408.54585 5.3990424 10.87307 0.9877806 4.3362763 -408.54585 0 937400 -408.54587 -408.54587 3.4577228 3.3975792 2.3926856 4.5829036 -408.54587 0 937500 -408.54587 -408.54587 0.45773496 0.085957548 1.1765154 0.11073197 -408.54587 0 937600 -408.54587 -408.54587 -0.33007931 -0.15043161 -0.83655138 -0.0032549524 -408.54587 0 937700 -408.54587 -408.54587 0.0008821979 -0.073240749 0.010304788 0.065582555 -408.54587 0 937800 -408.54587 -408.54587 0.00047116656 0.00061050444 0.00030806788 0.00049492735 -408.54587 0 937900 -408.54587 -408.54587 3.0109277e-07 -3.1873574e-06 7.6894352e-06 -3.5987995e-06 -408.54587 0 938000 -408.54587 -408.54587 1.4752528e-08 1.6364395e-08 -4.6656223e-09 3.255881e-08 -408.54587 0 938081 -408.54587 -408.54587 2.8884993e-09 1.5254571e-08 7.6616511e-09 -1.4250724e-08 -408.54587 0 Loop time of 1.00063 on 1 procs for 871 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 = -408.542623278 -408.545866547 -408.545866547 Force two-norm initial, final = 0.764955 1.95555e-11 Force max component initial, final = 0.730173 1.30548e-11 Final line search alpha, max atom move = 1 1.30548e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85908 | 0.85908 | 0.85908 | 0.0 | 85.85 Neigh | 0.029461 | 0.029461 | 0.029461 | 0.0 | 2.94 Comm | 0.028414 | 0.028414 | 0.028414 | 0.0 | 2.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.08 Other | | 0.08269 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 938081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938081 -408.45929 -408.45929 325.45588 -89.815654 43.236814 1022.9465 -408.45929 0 938100 -408.46304 -408.46304 -78.397798 -32.747328 -128.33171 -74.114358 -408.46304 0 938105 -408.46308 -408.46308 19.901098 66.694768 36.20933 -43.200804 -408.46308 0 Loop time of 0.0772331 on 1 procs for 24 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.459293021 -408.463083578 -408.463083578 Force two-norm initial, final = 0.918747 0.0838695 Force max component initial, final = 0.875282 0.0570958 Final line search alpha, max atom move = 1.33624e-06 7.62939e-08 Iterations, force evaluations = 24 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06036 | 0.06036 | 0.06036 | 0.0 | 78.15 Neigh | 0.008605 | 0.008605 | 0.008605 | 0.0 | 11.14 Comm | 0.0024512 | 0.0024512 | 0.0024512 | 0.0 | 3.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.07 Other | | 0.005739 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938105 -408.36908 -408.36908 376.69104 -59.926813 111.78642 1078.2135 -408.36908 0 938200 -408.37713 -408.37713 18.422503 62.041194 7.4466017 -14.220286 -408.37713 0 938300 -408.37719 -408.37719 0.90762495 1.8937397 1.9961885 -1.1670534 -408.37719 0 938400 -408.37719 -408.37719 -1.4435605 -2.397853 -2.1647184 0.23188976 -408.37719 0 938500 -408.37719 -408.37719 -0.31493091 -0.046438151 -0.60532613 -0.29302846 -408.37719 0 938600 -408.37719 -408.37719 -0.85521656 -1.5047018 -0.67594332 -0.38500459 -408.37719 0 938700 -408.37719 -408.37719 -0.75644373 -0.16455433 -2.2485225 0.14374569 -408.37719 0 938800 -408.37719 -408.37719 -1.0119537 -1.3549142 -0.2110164 -1.4699306 -408.37719 0 938900 -408.37719 -408.37719 -0.14499231 0.13047234 -0.25966565 -0.3057836 -408.37719 0 939000 -408.37719 -408.37719 -2.0742863e-05 -8.4202876e-05 -0.00034817324 0.00037014753 -408.37719 0 939071 -408.37719 -408.37719 -4.8585672e-05 -1.9813135e-05 -0.00014977151 2.382763e-05 -408.37719 0 Loop time of 1.12347 on 1 procs for 966 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 = -408.369081287 -408.377194021 -408.377194021 Force two-norm initial, final = 0.97962 1.32212e-07 Force max component initial, final = 0.922797 1.28213e-07 Final line search alpha, max atom move = 1 1.28213e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96258 | 0.96258 | 0.96258 | 0.0 | 85.68 Neigh | 0.039224 | 0.039224 | 0.039224 | 0.0 | 3.49 Comm | 0.031465 | 0.031465 | 0.031465 | 0.0 | 2.80 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.08922 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 939071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939071 -408.28768 -408.28768 345.85643 -147.85865 88.052878 1097.3751 -408.28768 0 939100 -408.29235 -408.29235 38.416366 59.450122 19.997646 35.801332 -408.29235 0 939200 -408.29269 -408.29269 -5.3209102 -11.809921 -0.23067182 -3.9221379 -408.29269 0 939300 -408.2927 -408.2927 1.3326052 1.0046246 1.6149621 1.3782288 -408.2927 0 939400 -408.2927 -408.2927 0.041897046 -0.059951876 0.090621447 0.095021567 -408.2927 0 939446 -408.2927 -408.2927 0.011549893 0.012677075 0.012723432 0.0092491726 -408.2927 0 Loop time of 0.448658 on 1 procs for 375 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 = -408.287680723 -408.292702087 -408.292702087 Force two-norm initial, final = 0.991693 2.50228e-05 Force max component initial, final = 0.9395 1.08957e-05 Final line search alpha, max atom move = 1 1.08957e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35987 | 0.35987 | 0.35987 | 0.0 | 80.21 Neigh | 0.040884 | 0.040884 | 0.040884 | 0.0 | 9.11 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 3.08 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.07 Other | | 0.03368 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 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 : 939446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939446 -408.32603 -408.32603 -132.24831 -39.61593 58.281062 -415.41007 -408.32603 0 939500 -408.32678 -408.32678 5.3622957 5.6953652 5.3504241 5.0410979 -408.32678 0 939600 -408.32681 -408.32681 -0.22566901 -0.33973627 -0.52340934 0.18613858 -408.32681 0 939700 -408.32681 -408.32681 -0.62708604 -1.06831 -0.51889702 -0.29405115 -408.32681 0 939800 -408.32681 -408.32681 -0.34880116 -0.083561111 -0.62998047 -0.33286191 -408.32681 0 939900 -408.32681 -408.32681 -0.0039582652 -0.011490124 0.0044455601 -0.004830232 -408.32681 0 940000 -408.32681 -408.32681 -5.9012917e-06 1.6488824e-05 -1.1324267e-05 -2.2868432e-05 -408.32681 0 940004 -408.32681 -408.32681 -6.3708876e-05 -7.2545808e-05 -5.9765489e-05 -5.8815331e-05 -408.32681 0 Loop time of 0.693961 on 1 procs for 558 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 = -408.326029949 -408.32680962 -408.32680962 Force two-norm initial, final = 0.375858 9.51494e-08 Force max component initial, final = 0.355756 6.21201e-08 Final line search alpha, max atom move = 1 6.21201e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 84.48 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 3.34 Comm | 0.019105 | 0.019105 | 0.019105 | 0.0 | 2.75 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.08 Other | | 0.0647 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 940004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940004 -408.24556 -408.24556 317.70113 -160.69309 107.85145 1005.945 -408.24556 0 940100 -408.24972 -408.24972 -0.64916076 2.5270049 6.8345509 -11.309038 -408.24972 0 940200 -408.24976 -408.24976 1.40899 2.4207254 0.24411952 1.5621252 -408.24976 0 940300 -408.24976 -408.24976 0.76934299 0.50863516 1.4776636 0.32173027 -408.24976 0 940400 -408.24976 -408.24976 0.020420571 -0.52306539 0.18389344 0.40043366 -408.24976 0 940500 -408.24976 -408.24976 -0.00600861 -0.0093497271 -0.0049669954 -0.0037091073 -408.24976 0 940600 -408.24976 -408.24976 -8.9656508e-05 0.00030328311 0.00016136838 -0.00073362102 -408.24976 0 940700 -408.24976 -408.24976 5.1492763e-05 5.6405257e-05 6.198619e-05 3.6086843e-05 -408.24976 0 940800 -408.24976 -408.24976 -1.8137467e-09 -1.0594349e-09 -8.7696902e-09 4.387885e-09 -408.24976 0 940830 -408.24976 -408.24976 1.0233223e-09 -3.9528242e-09 3.361861e-10 6.6866052e-09 -408.24976 0 Loop time of 1.07127 on 1 procs for 826 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 = -408.245559582 -408.249762349 -408.249762349 Force two-norm initial, final = 0.913763 9.48538e-12 Force max component initial, final = 0.861379 5.72487e-12 Final line search alpha, max atom move = 1 5.72487e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91114 | 0.91114 | 0.91114 | 0.0 | 85.05 Neigh | 0.039863 | 0.039863 | 0.039863 | 0.0 | 3.72 Comm | 0.030486 | 0.030486 | 0.030486 | 0.0 | 2.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.08878 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940830 -408.17725 -408.17725 287.9429 -154.93755 102.80645 915.9598 -408.17725 0 940832 -408.17741 -408.17741 -51.864374 -316.99281 -142.07095 303.47064 -408.17741 0 Loop time of 0.031004 on 1 procs for 2 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.177248116 -408.177408306 -408.177408306 Force two-norm initial, final = 0.833096 0.456549 Force max component initial, final = 0.784552 0.271593 Final line search alpha, max atom move = 3.51141e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024808 | 0.024808 | 0.024808 | 0.0 | 80.02 Neigh | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 9.18 Comm | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002338 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 940832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940832 -408.10892 -408.10892 220.66456 -466.45662 -42.558969 1171.0093 -408.10892 0 940900 -408.12051 -408.12051 -14.762984 87.844899 -319.64534 187.51149 -408.12051 0 941000 -408.12091 -408.12091 3.0333929 13.855214 2.8245444 -7.5795799 -408.12091 0 941100 -408.12092 -408.12092 0.16462647 -0.15007462 2.4765495 -1.8325955 -408.12092 0 941200 -408.12092 -408.12092 -0.097376232 2.2378721 -2.2566858 -0.27331499 -408.12092 0 941300 -408.12092 -408.12092 0.020118433 0.002445857 0.023711135 0.034198308 -408.12092 0 941400 -408.12092 -408.12092 2.313501e-05 0.00010147601 0.00034238223 -0.00037445321 -408.12092 0 941500 -408.12092 -408.12092 -8.1146327e-05 -2.7868785e-05 -0.00014685824 -6.8711954e-05 -408.12092 0 941600 -408.12092 -408.12092 1.9617898e-08 -2.8468524e-08 5.9709813e-08 2.7612405e-08 -408.12092 0 941617 -408.12092 -408.12092 -4.2452748e-09 -5.4651633e-09 -5.6873622e-09 -1.583299e-09 -408.12092 0 Loop time of 1.12834 on 1 procs for 785 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 = -408.108922343 -408.120920479 -408.120920479 Force two-norm initial, final = 1.1686 1.11754e-11 Force max component initial, final = 1.00325 4.87356e-12 Final line search alpha, max atom move = 1 4.87356e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92609 | 0.92609 | 0.92609 | 0.0 | 82.08 Neigh | 0.074777 | 0.074777 | 0.074777 | 0.0 | 6.63 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 2.98 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.08 Other | | 0.09272 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 941617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941617 -408.07154 -408.07154 202.02942 -112.89486 76.03527 642.94783 -408.07154 0 941700 -408.07321 -408.07321 48.283668 51.179235 51.899946 41.771823 -408.07321 0 941800 -408.07323 -408.07323 -1.1250069 -1.2271955 -0.74986775 -1.3979575 -408.07323 0 941900 -408.07323 -408.07323 -0.10822539 -0.12878468 -0.04539846 -0.15049302 -408.07323 0 942000 -408.07323 -408.07323 -0.0016198418 0.00077518751 -0.0061022567 0.00046754374 -408.07323 0 942100 -408.07323 -408.07323 0.0037145492 -0.003808736 0.0021389077 0.012813476 -408.07323 0 942142 -408.07323 -408.07323 -2.7739654e-05 -9.2543079e-05 -2.6922807e-06 1.2016397e-05 -408.07323 0 Loop time of 0.71061 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.071539902 -408.073234838 -408.073234838 Force two-norm initial, final = 0.585197 2.88748e-07 Force max component initial, final = 0.55099 7.93313e-08 Final line search alpha, max atom move = 1 7.93313e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58662 | 0.58662 | 0.58662 | 0.0 | 82.55 Neigh | 0.039774 | 0.039774 | 0.039774 | 0.0 | 5.60 Comm | 0.022012 | 0.022012 | 0.022012 | 0.0 | 3.10 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.08 Other | | 0.06153 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 942142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942142 -408.0367 -408.0367 151.29015 -84.746 57.701086 480.91535 -408.0367 0 942200 -408.03762 -408.03762 6.8159176 10.794398 2.0209056 7.6324487 -408.03762 0 942300 -408.03765 -408.03765 0.17120795 0.25388734 -0.0098228901 0.26955941 -408.03765 0 942400 -408.03765 -408.03765 0.20834286 0.32721463 0.28906737 0.0087465793 -408.03765 0 942500 -408.03765 -408.03765 0.022200605 0.02267041 0.022813034 0.021118372 -408.03765 0 942600 -408.03765 -408.03765 0.00027806719 -1.785596e-05 0.0005298445 0.00032221304 -408.03765 0 942700 -408.03765 -408.03765 -3.0736503e-07 -2.7189638e-07 -3.3847708e-07 -3.1172164e-07 -408.03765 0 942756 -408.03765 -408.03765 8.3343699e-08 7.2363617e-08 5.5405466e-08 1.2226202e-07 -408.03765 0 Loop time of 0.817271 on 1 procs for 614 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 = -408.036702723 -408.037653923 -408.037653923 Force two-norm initial, final = 0.437699 1.31342e-10 Force max component initial, final = 0.412215 1.04792e-10 Final line search alpha, max atom move = 1 1.04792e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6912 | 0.6912 | 0.6912 | 0.0 | 84.57 Neigh | 0.028779 | 0.028779 | 0.028779 | 0.0 | 3.52 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 2.96 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.07226 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942756 -408.01402 -408.01402 99.255303 -53.241226 39.299846 311.70729 -408.01402 0 942800 -408.0144 -408.0144 -1.0383853 -3.9265165 -0.3136458 1.1250065 -408.0144 0 942900 -408.01442 -408.01442 1.6243108 0.73867833 1.8395431 2.2947109 -408.01442 0 943000 -408.01442 -408.01442 0.78157951 0.84545574 0.15890597 1.3403768 -408.01442 0 943100 -408.01442 -408.01442 0.46091815 0.70131813 0.65099276 0.030443568 -408.01442 0 943200 -408.01442 -408.01442 0.034350831 0.064462402 0.027988529 0.010601564 -408.01442 0 943300 -408.01442 -408.01442 -0.027840929 0.016238577 -0.027702079 -0.072059286 -408.01442 0 943400 -408.01442 -408.01442 -0.0013894711 -0.0013445702 -0.0022494539 -0.0005743894 -408.01442 0 943500 -408.01442 -408.01442 -0.00044129791 -0.00045237762 -0.00047939193 -0.00039212416 -408.01442 0 943600 -408.01442 -408.01442 -3.7279638e-08 1.7009866e-07 -1.6115066e-07 -1.2078692e-07 -408.01442 0 943700 -408.01442 -408.01442 -1.4444949e-09 -1.0931186e-08 7.8411722e-09 -1.2434709e-09 -408.01442 0 943775 -408.01442 -408.01442 -3.7851672e-10 -1.8160587e-09 -8.8223545e-10 1.562744e-09 -408.01442 0 Loop time of 1.30002 on 1 procs for 1019 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 = -408.014015082 -408.014416911 -408.014416911 Force two-norm initial, final = 0.283578 2.58494e-12 Force max component initial, final = 0.26722 1.5571e-12 Final line search alpha, max atom move = 1 1.5571e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 86.63 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 1.42 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 2.85 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.09 Other | | 0.1169 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 943775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943775 -408.00382 -408.00382 45.100486 -23.43578 19.516938 139.2203 -408.00382 0 943800 -408.0039 -408.0039 -4.9275519 -8.5706706 19.386196 -25.598182 -408.0039 0 943900 -408.0039 -408.0039 -0.5457834 -2.185888 -2.1162086 2.6647464 -408.0039 0 944000 -408.0039 -408.0039 1.0055077 0.98239684 1.5490312 0.48509509 -408.0039 0 944100 -408.0039 -408.0039 -0.10970776 0.049021796 -0.58988197 0.21173688 -408.0039 0 944200 -408.0039 -408.0039 0.038317162 0.034494576 0.04392271 0.036534199 -408.0039 0 944300 -408.0039 -408.0039 -0.00010832531 -0.00015194273 -0.00091913532 0.00074610213 -408.0039 0 944400 -408.0039 -408.0039 -5.4035613e-07 -1.546146e-05 2.1623498e-05 -7.7831064e-06 -408.0039 0 944433 -408.0039 -408.0039 -9.2709808e-09 4.1056105e-07 -2.1751669e-06 1.7367929e-06 -408.0039 0 Loop time of 0.86923 on 1 procs for 658 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 = -408.00382268 -408.003903368 -408.003903368 Force two-norm initial, final = 0.12679 2.70895e-09 Force max component initial, final = 0.119363 1.86498e-09 Final line search alpha, max atom move = 1 1.86498e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75309 | 0.75309 | 0.75309 | 0.0 | 86.64 Neigh | 0.0097275 | 0.0097275 | 0.0097275 | 0.0 | 1.12 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 2.86 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.08064 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 944433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944433 -408.00656 -408.00656 -11.314437 8.7459893 -2.4251444 -40.264156 -408.00656 0 944500 -408.00656 -408.00656 0.21470049 1.5580376 -0.32916707 -0.5847691 -408.00656 0 944600 -408.00656 -408.00656 -0.074313176 -0.04170332 -0.076386041 -0.10485017 -408.00656 0 944622 -408.00656 -408.00656 0.013529124 -0.068041702 0.0095385219 0.099090551 -408.00656 0 Loop time of 0.258308 on 1 procs for 189 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 = -408.006555607 -408.006560966 -408.006560966 Force two-norm initial, final = 0.0363388 0.0001066 Force max component initial, final = 0.0345227 8.49613e-05 Final line search alpha, max atom move = 1 8.49613e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22662 | 0.22662 | 0.22662 | 0.0 | 87.73 Neigh | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.92 Comm | 0.0068846 | 0.0068846 | 0.0068846 | 0.0 | 2.67 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.08 Other | | 0.02217 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 944622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944622 -408.02187 -408.02187 -64.703639 36.363254 -27.660138 -202.81403 -408.02187 0 944700 -408.02205 -408.02205 -2.6513961 -4.3368843 -4.9290458 1.3117419 -408.02205 0 944800 -408.02205 -408.02205 0.046064271 0.14960027 -0.71956421 0.70815675 -408.02205 0 944900 -408.02205 -408.02205 -0.047048716 -0.27027668 -0.26561001 0.39474053 -408.02205 0 945000 -408.02205 -408.02205 0.036008971 0.050737997 -0.11310971 0.17039862 -408.02205 0 945100 -408.02205 -408.02205 0.0094389737 0.0065858208 0.011301293 0.010429807 -408.02205 0 945200 -408.02205 -408.02205 0.00030273976 0.0008511958 -8.6368461e-05 0.00014339193 -408.02205 0 945300 -408.02205 -408.02205 2.0467393e-05 -6.0207406e-05 7.927658e-05 4.2333004e-05 -408.02205 0 945400 -408.02205 -408.02205 1.0970915e-06 1.0043077e-06 1.5622626e-06 7.2470424e-07 -408.02205 0 945421 -408.02205 -408.02205 6.2028235e-08 5.7874774e-08 6.1434126e-08 6.6775806e-08 -408.02205 0 Loop time of 1.05591 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.021874261 -408.022049916 -408.022049916 Force two-norm initial, final = 0.184943 9.68369e-11 Force max component initial, final = 0.173892 5.72543e-11 Final line search alpha, max atom move = 1 5.72543e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90825 | 0.90825 | 0.90825 | 0.0 | 86.02 Neigh | 0.020746 | 0.020746 | 0.020746 | 0.0 | 1.96 Comm | 0.030458 | 0.030458 | 0.030458 | 0.0 | 2.88 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.09535 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 945421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945421 -408.05003 -408.05003 -118.51704 59.485371 -46.290957 -368.74554 -408.05003 0 945500 -408.05061 -408.05061 6.1320518 3.8332406 -1.4529291 16.015844 -408.05061 0 945600 -408.05061 -408.05061 -0.32496582 -1.72367 -0.055527826 0.80430038 -408.05061 0 945700 -408.05061 -408.05061 -0.0029916488 -0.0044083489 -0.0016731893 -0.0028934083 -408.05061 0 945767 -408.05061 -408.05061 0.00035145566 9.7952556e-05 0.0004835135 0.00047290093 -408.05061 0 Loop time of 0.474887 on 1 procs for 346 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.050031385 -408.050614444 -408.050614444 Force two-norm initial, final = 0.334803 7.69285e-07 Force max component initial, final = 0.316139 4.14491e-07 Final line search alpha, max atom move = 1 4.14491e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3956 | 0.3956 | 0.3956 | 0.0 | 83.30 Neigh | 0.022061 | 0.022061 | 0.022061 | 0.0 | 4.65 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 3.07 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.08 Other | | 0.04223 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 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 : 945767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945767 -408.08985 -408.08985 -163.61049 90.593051 -62.46592 -518.9586 -408.08985 0 945800 -408.09094 -408.09094 115.47877 100.93152 172.82461 72.680202 -408.09094 0 945900 -408.09103 -408.09103 -4.1098969 -2.8353365 -6.5806103 -2.9137439 -408.09103 0 946000 -408.09103 -408.09103 0.6014182 1.0870671 0.35460204 0.36258551 -408.09103 0 946100 -408.09103 -408.09103 0.044946124 -1.7805971 1.8751596 0.040275876 -408.09103 0 946200 -408.09103 -408.09103 -0.042794581 -0.12329544 0.081275924 -0.086364228 -408.09103 0 946300 -408.09103 -408.09103 -0.024824414 -0.056411891 -0.12812631 0.11006496 -408.09103 0 946400 -408.09103 -408.09103 -0.060168319 -0.083346052 -0.061993662 -0.035165244 -408.09103 0 946500 -408.09103 -408.09103 -0.0010325129 -0.00095272281 -0.0011143872 -0.0010304288 -408.09103 0 946579 -408.09103 -408.09103 -6.3706803e-08 7.382033e-07 -1.4484532e-06 5.1912946e-07 -408.09103 0 Loop time of 1.0852 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.08984961 -408.091030526 -408.091030526 Force two-norm initial, final = 0.472138 1.47955e-09 Force max component initial, final = 0.444867 1.24148e-09 Final line search alpha, max atom move = 1 1.24148e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91991 | 0.91991 | 0.91991 | 0.0 | 84.77 Neigh | 0.036267 | 0.036267 | 0.036267 | 0.0 | 3.34 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 2.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.09 Other | | 0.09622 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 946579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946579 -408.14155 -408.14155 -209.19972 110.10398 -78.062447 -659.64069 -408.14155 0 946600 -408.14329 -408.14329 135.42415 99.455255 225.75815 81.059038 -408.14329 0 946700 -408.14349 -408.14349 2.0473171 0.078063707 4.1438167 1.920071 -408.14349 0 946800 -408.14349 -408.14349 0.070722495 0.086933977 0.21380733 -0.088573826 -408.14349 0 946900 -408.14349 -408.14349 -0.21061292 -0.23158188 -0.34965103 -0.050605858 -408.14349 0 947000 -408.14349 -408.14349 -0.0017061734 0.010615596 -0.022683616 0.0069494998 -408.14349 0 947074 -408.14349 -408.14349 -0.000271848 0.00037819506 -0.00091235678 -0.00028138228 -408.14349 0 Loop time of 0.689982 on 1 procs for 495 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.141552104 -408.14349074 -408.14349074 Force two-norm initial, final = 0.599471 9.20314e-07 Force max component initial, final = 0.565367 7.81828e-07 Final line search alpha, max atom move = 1 7.81828e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5586 | 0.5586 | 0.5586 | 0.0 | 80.96 Neigh | 0.054597 | 0.054597 | 0.054597 | 0.0 | 7.91 Comm | 0.020669 | 0.020669 | 0.020669 | 0.0 | 3.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.05545 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 947074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947074 -408.20434 -408.20434 -249.53697 126.69398 -90.788858 -784.51603 -408.20434 0 947100 -408.2068 -408.2068 6.1745633 50.403021 -23.719144 -8.1601872 -408.2068 0 947200 -408.20711 -408.20711 -6.4028365 -22.778835 -5.2464794 8.8168049 -408.20711 0 947300 -408.20711 -408.20711 -0.69898027 -0.18839941 -1.6637933 -0.24474806 -408.20711 0 947378 -408.20711 -408.20711 -0.086306118 -0.08917233 -0.092657771 -0.077088253 -408.20711 0 Loop time of 0.453616 on 1 procs for 304 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.204335428 -408.207112575 -408.207112575 Force two-norm initial, final = 0.71228 0.000140484 Force max component initial, final = 0.672249 7.93819e-05 Final line search alpha, max atom move = 1 7.93819e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35051 | 0.35051 | 0.35051 | 0.0 | 77.27 Neigh | 0.051883 | 0.051883 | 0.051883 | 0.0 | 11.44 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.25 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.08 Other | | 0.03607 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 947378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947378 -408.27603 -408.27603 -277.93579 141.55905 -97.864507 -877.50191 -408.27603 0 947400 -408.27936 -408.27936 71.822479 175.55764 107.4652 -67.55541 -408.27936 0 947500 -408.27976 -408.27976 0.97860679 1.8810393 0.90899492 0.14578617 -408.27976 0 947600 -408.27977 -408.27977 -1.3941476 -1.101697 -5.5588818 2.478136 -408.27977 0 947700 -408.27977 -408.27977 -0.013784261 -0.41711877 0.3818362 -0.0060702068 -408.27977 0 947729 -408.27977 -408.27977 0.0044286285 0.019163342 0.0091105728 -0.014988029 -408.27977 0 Loop time of 0.552276 on 1 procs for 351 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 = -408.276031359 -408.279773509 -408.279773509 Force two-norm initial, final = 0.796863 3.82491e-05 Force max component initial, final = 0.751736 1.64092e-05 Final line search alpha, max atom move = 1 1.64092e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42118 | 0.42118 | 0.42118 | 0.0 | 76.26 Neigh | 0.068755 | 0.068755 | 0.068755 | 0.0 | 12.45 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 3.24 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.07 Other | | 0.04393 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 947729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947729 -408.35437 -408.35437 -295.34935 144.46345 -95.456954 -935.05454 -408.35437 0 947747 -408.35824 -408.35824 58.387957 -143.56763 283.1961 35.535404 -408.35824 0 Loop time of 0.0647559 on 1 procs for 18 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.354374781 -408.358242061 -408.358242061 Force two-norm initial, final = 0.84815 0.275983 Force max component initial, final = 0.800816 0.242524 Final line search alpha, max atom move = 9.09051e-08 2.20467e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047771 | 0.047771 | 0.047771 | 0.0 | 73.77 Neigh | 0.0096447 | 0.0096447 | 0.0096447 | 0.0 | 14.89 Comm | 0.002212 | 0.002212 | 0.002212 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.07 Other | | 0.005085 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 947747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947747 -408.43426 -408.43426 -240.06764 -12.015481 192.74074 -900.92816 -408.43426 0 947800 -408.44027 -408.44027 -172.87352 42.719299 -264.84486 -296.49501 -408.44027 0 947900 -408.4407 -408.4407 -5.4776193 -2.0394115 -14.455568 0.062121518 -408.4407 0 948000 -408.44071 -408.44071 1.2803887 1.2628459 1.6933407 0.88497944 -408.44071 0 948100 -408.44071 -408.44071 0.22218299 0.66108337 -0.60433581 0.60980141 -408.44071 0 948200 -408.44071 -408.44071 -0.018032095 -0.019842427 -0.011255148 -0.02299871 -408.44071 0 948300 -408.44071 -408.44071 -4.2338478e-05 -0.0004226522 -7.2610963e-05 0.00036824773 -408.44071 0 948400 -408.44071 -408.44071 4.4524129e-07 5.3081277e-07 -1.088926e-07 9.138037e-07 -408.44071 0 948430 -408.44071 -408.44071 2.1627664e-06 2.3687514e-06 1.8764854e-06 2.2430624e-06 -408.44071 0 Loop time of 0.947468 on 1 procs for 683 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 = -408.434256193 -408.440712336 -408.440712336 Force two-norm initial, final = 0.827839 3.23849e-09 Force max component initial, final = 0.771343 2.0274e-09 Final line search alpha, max atom move = 1 2.0274e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78692 | 0.78692 | 0.78692 | 0.0 | 83.05 Neigh | 0.058079 | 0.058079 | 0.058079 | 0.0 | 6.13 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 2.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.08 Other | | 0.07447 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 948430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948430 -408.51606 -408.51606 -289.64369 112.45784 -73.685248 -907.70367 -408.51606 0 948500 -408.51999 -408.51999 -51.431744 -63.252552 -61.579091 -29.463588 -408.51999 0 948600 -408.52004 -408.52004 -0.29495692 3.4793568 0.59680983 -4.9610374 -408.52004 0 948700 -408.52004 -408.52004 0.05053064 0.072995355 -0.07385398 0.15245054 -408.52004 0 948800 -408.52004 -408.52004 0.0028314532 0.003966213 0.00047846098 0.0040496856 -408.52004 0 948900 -408.52004 -408.52004 -5.1011156e-05 0.00018415698 0.00077705858 -0.001114249 -408.52004 0 948970 -408.52004 -408.52004 1.0137084e-06 1.0567599e-06 9.2333548e-07 1.0610299e-06 -408.52004 0 Loop time of 0.698696 on 1 procs for 540 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 = -408.516058525 -408.520044649 -408.520044649 Force two-norm initial, final = 0.819692 1.66851e-09 Force max component initial, final = 0.776944 9.08346e-10 Final line search alpha, max atom move = 1 9.08346e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58033 | 0.58033 | 0.58033 | 0.0 | 83.06 Neigh | 0.031223 | 0.031223 | 0.031223 | 0.0 | 4.47 Comm | 0.019846 | 0.019846 | 0.019846 | 0.0 | 2.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.06662 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 948970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948970 -408.5873 -408.5873 -254.70666 74.795101 -43.584461 -795.33063 -408.5873 0 949000 -408.59017 -408.59017 -30.997941 74.058678 -34.823288 -132.22921 -408.59017 0 949100 -408.59097 -408.59097 -0.26869998 -0.97699571 1.4987965 -1.3279008 -408.59097 0 949200 -408.59097 -408.59097 -0.81052734 -0.39645219 -0.047170652 -1.9879592 -408.59097 0 949300 -408.59097 -408.59097 -0.65776367 -0.78027226 0.4202197 -1.6132384 -408.59097 0 949400 -408.59097 -408.59097 -0.01866029 -0.041750367 -0.0081113844 -0.0061191187 -408.59097 0 949500 -408.59097 -408.59097 0.005843378 0.0055655757 0.0075126605 0.0044518977 -408.59097 0 949600 -408.59097 -408.59097 -1.0046705e-06 -1.2972846e-05 -1.6972938e-05 2.6931773e-05 -408.59097 0 949700 -408.59097 -408.59097 1.8697104e-08 -1.0972388e-07 -1.7445593e-07 3.4027112e-07 -408.59097 0 949800 -408.59097 -408.59097 1.4400946e-09 5.8919602e-10 2.1598723e-09 1.5712155e-09 -408.59097 0 949819 -408.59097 -408.59097 -5.4274353e-09 -1.8501038e-08 2.5724567e-09 -3.5372439e-10 -408.59097 0 Loop time of 1.06769 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.587300798 -408.590971246 -408.590971246 Force two-norm initial, final = 0.715454 1.61513e-11 Force max component initial, final = 0.68058 1.5825e-11 Final line search alpha, max atom move = 1 1.5825e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91339 | 0.91339 | 0.91339 | 0.0 | 85.55 Neigh | 0.033055 | 0.033055 | 0.033055 | 0.0 | 3.10 Comm | 0.030335 | 0.030335 | 0.030335 | 0.0 | 2.84 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.09 Other | | 0.08975 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 949819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949819 -408.6437 -408.6437 -197.37172 22.614655 -1.6358166 -613.09399 -408.6437 0 949900 -408.64552 -408.64552 -4.9332454 13.965796 -22.895762 -5.86977 -408.64552 0 950000 -408.64554 -408.64554 0.42692726 0.88818691 1.9012019 -1.5086071 -408.64554 0 950100 -408.64554 -408.64554 0.21553165 -0.49842367 0.036667905 1.1083507 -408.64554 0 950200 -408.64554 -408.64554 -0.23936226 -0.051876918 -0.54752246 -0.11868739 -408.64554 0 950300 -408.64554 -408.64554 -0.065407279 -0.098254494 -0.03988322 -0.058084124 -408.64554 0 950330 -408.64554 -408.64554 0.029463175 0.035734206 0.032889478 0.019765842 -408.64554 0 Loop time of 0.675084 on 1 procs for 511 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 = -408.643700641 -408.645542139 -408.645542139 Force two-norm initial, final = 0.549262 4.66141e-05 Force max component initial, final = 0.524519 3.05625e-05 Final line search alpha, max atom move = 1 3.05625e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56585 | 0.56585 | 0.56585 | 0.0 | 83.82 Neigh | 0.03289 | 0.03289 | 0.03289 | 0.0 | 4.87 Comm | 0.019774 | 0.019774 | 0.019774 | 0.0 | 2.93 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.05588 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950330 -408.67766 -408.67766 -119.18448 -37.997094 50.156628 -369.71299 -408.67766 0 950400 -408.67831 -408.67831 -1.9333525 -3.4152057 2.4833795 -4.8682313 -408.67831 0 950500 -408.67833 -408.67833 1.235095 0.12128502 1.7043397 1.8796603 -408.67833 0 950600 -408.67833 -408.67833 -0.0046374535 -0.12726417 0.14164448 -0.028292672 -408.67833 0 950700 -408.67833 -408.67833 6.3947612e-06 -3.1294257e-05 5.0786749e-05 -3.0820842e-07 -408.67833 0 950800 -408.67833 -408.67833 1.1595864e-07 2.5785431e-07 1.3998829e-07 -4.9966679e-08 -408.67833 0 950856 -408.67833 -408.67833 -9.7765825e-10 -1.1916032e-09 -1.4573854e-09 -2.8398611e-10 -408.67833 0 Loop time of 0.698144 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.677661849 -408.678329013 -408.678329013 Force two-norm initial, final = 0.335557 7.65081e-12 Force max component initial, final = 0.316248 2.0128e-12 Final line search alpha, max atom move = 1 2.0128e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58086 | 0.58086 | 0.58086 | 0.0 | 83.20 Neigh | 0.037935 | 0.037935 | 0.037935 | 0.0 | 5.43 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 2.96 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.05801 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 950856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950856 -408.6866 -408.6866 -32.099379 -106.44292 102.2226 -92.077813 -408.6866 0 950900 -408.68664 -408.68664 -3.3099961 -4.0809489 -2.6372421 -3.2117974 -408.68664 0 951000 -408.68664 -408.68664 0.17585492 0.21228634 0.069117763 0.24616065 -408.68664 0 951100 -408.68664 -408.68664 0.34319446 0.61947627 0.23096005 0.17914705 -408.68664 0 951200 -408.68664 -408.68664 0.1206261 0.21886465 -0.071207757 0.2142214 -408.68664 0 951300 -408.68664 -408.68664 0.0020774442 0.0022064902 0.0020094994 0.002016343 -408.68664 0 951400 -408.68664 -408.68664 5.6818076e-07 1.6149048e-06 -3.7324408e-07 4.6288159e-07 -408.68664 0 951500 -408.68664 -408.68664 3.3827141e-09 -3.5913064e-09 -6.3794311e-09 2.011888e-08 -408.68664 0 951567 -408.68664 -408.68664 -1.4380518e-09 -9.8535547e-09 -5.466537e-09 1.1005936e-08 -408.68664 0 Loop time of 0.960297 on 1 procs for 711 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 = -408.686596703 -408.686644669 -408.686644669 Force two-norm initial, final = 0.150813 1.3969e-11 Force max component initial, final = 0.0910412 9.41361e-12 Final line search alpha, max atom move = 1 9.41361e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84743 | 0.84743 | 0.84743 | 0.0 | 88.25 Neigh | 0.0091231 | 0.0091231 | 0.0091231 | 0.0 | 0.95 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 2.38 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.07 Other | | 0.08003 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951567 -408.67024 -408.67024 58.864379 -170.54373 152.4396 194.69727 -408.67024 0 951600 -408.67041 -408.67041 -61.315069 -64.53857 -72.4942 -46.912438 -408.67041 0 951700 -408.67043 -408.67043 -0.28148029 0.046642907 -0.08677736 -0.80430642 -408.67043 0 951800 -408.67043 -408.67043 0.066075396 0.070462534 0.041965985 0.08579767 -408.67043 0 951900 -408.67043 -408.67043 -0.0024829685 -0.0054881994 -0.0016334041 -0.00032730194 -408.67043 0 952000 -408.67043 -408.67043 6.6621808e-08 1.2751433e-07 3.9179375e-07 -3.1944265e-07 -408.67043 0 952092 -408.67043 -408.67043 1.9495611e-08 2.3190017e-08 1.3354519e-08 2.1942297e-08 -408.67043 0 Loop time of 0.566878 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670235888 -408.670426758 -408.670426758 Force two-norm initial, final = 0.261682 3.00658e-11 Force max component initial, final = 0.166521 1.98385e-11 Final line search alpha, max atom move = 1 1.98385e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49378 | 0.49378 | 0.49378 | 0.0 | 87.11 Neigh | 0.012394 | 0.012394 | 0.012394 | 0.0 | 2.19 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 2.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.09 Other | | 0.04475 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 952092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952092 -408.6335 -408.6335 133.34294 -216.19397 191.47638 424.74642 -408.6335 0 952100 -408.63411 -408.63411 -23.495304 33.300536 -54.521015 -49.265434 -408.63411 0 952200 -408.63437 -408.63437 -3.3246969 -7.3400458 -0.49433577 -2.1397092 -408.63437 0 952300 -408.63438 -408.63438 0.56253199 0.68671167 0.31968695 0.68119736 -408.63438 0 952400 -408.63438 -408.63438 0.0072166529 0.005173435 0.010441675 0.0060348485 -408.63438 0 952500 -408.63438 -408.63438 -8.8443868e-06 2.6722212e-05 2.9884975e-05 -8.3140347e-05 -408.63438 0 952600 -408.63438 -408.63438 -7.5021943e-08 9.9388914e-08 -7.9468101e-08 -2.4498664e-07 -408.63438 0 952700 -408.63438 -408.63438 -5.1807122e-09 6.7065128e-09 -1.0578292e-08 -1.1670358e-08 -408.63438 0 952759 -408.63438 -408.63438 -8.7531668e-09 -6.2086876e-09 -1.0051036e-08 -9.9997764e-09 -408.63438 0 Loop time of 0.777682 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 = -408.633500906 -408.63437555 -408.63437555 Force two-norm initial, final = 0.453711 1.33348e-11 Force max component initial, final = 0.363295 8.59655e-12 Final line search alpha, max atom move = 1 8.59655e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66903 | 0.66903 | 0.66903 | 0.0 | 86.03 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 2.93 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.78 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.08 Other | | 0.06345 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 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 : 952759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952759 -408.58237 -408.58237 190.81002 -241.10637 211.35358 602.18286 -408.58237 0 952800 -408.58398 -408.58398 -16.436023 -10.143602 -34.521581 -4.6428868 -408.58398 0 952900 -408.58405 -408.58405 -0.2079455 -0.5677351 -0.17962324 0.12352183 -408.58405 0 953000 -408.58405 -408.58405 -0.14114457 -0.22414225 -0.33109833 0.13180685 -408.58405 0 953100 -408.58405 -408.58405 -0.042788003 -0.069603457 -0.10238442 0.043623866 -408.58405 0 953200 -408.58405 -408.58405 -3.3665534e-06 0.00012036057 0.00014395985 -0.00027442008 -408.58405 0 953300 -408.58405 -408.58405 3.1295489e-07 2.0507252e-07 3.7445481e-07 3.5933735e-07 -408.58405 0 953381 -408.58405 -408.58405 5.193086e-09 1.0018701e-08 4.3720065e-09 1.1885505e-09 -408.58405 0 Loop time of 0.718331 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.58236522 -408.584047369 -408.584047369 Force two-norm initial, final = 0.604957 1.66708e-11 Force max component initial, final = 0.515115 8.57377e-12 Final line search alpha, max atom move = 1 8.57377e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60805 | 0.60805 | 0.60805 | 0.0 | 84.65 Neigh | 0.03182 | 0.03182 | 0.03182 | 0.0 | 4.43 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 2.87 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.05711 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 953381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953381 -408.52406 -408.52406 223.06941 -249.73372 219.48756 699.45439 -408.52406 0 953400 -408.52599 -408.52599 9.847248 -28.052612 57.913416 -0.31906069 -408.52599 0 953500 -408.52627 -408.52627 8.4453587 12.894009 6.7313819 5.7106852 -408.52627 0 953600 -408.52628 -408.52628 -0.51944457 -0.54499572 -0.4270134 -0.58632458 -408.52628 0 953700 -408.52628 -408.52628 -0.033266922 -0.20050125 0.16439543 -0.063694948 -408.52628 0 953800 -408.52628 -408.52628 3.7136672e-05 -6.265655e-06 9.8227403e-05 1.9448267e-05 -408.52628 0 953900 -408.52628 -408.52628 8.7695244e-08 2.3060168e-07 -4.8313233e-08 8.0797288e-08 -408.52628 0 954000 -408.52628 -408.52628 7.3188962e-08 1.0530881e-07 4.827197e-08 6.5986107e-08 -408.52628 0 954008 -408.52628 -408.52628 3.3470711e-08 5.0835463e-08 1.9846542e-08 2.9730127e-08 -408.52628 0 Loop time of 0.745148 on 1 procs for 627 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 = -408.524060175 -408.526278718 -408.526278718 Force two-norm initial, final = 0.687769 5.38097e-11 Force max component initial, final = 0.598413 4.35116e-11 Final line search alpha, max atom move = 1 4.35116e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61728 | 0.61728 | 0.61728 | 0.0 | 82.84 Neigh | 0.047097 | 0.047097 | 0.047097 | 0.0 | 6.32 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 2.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.08 Other | | 0.05784 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954008 -408.46458 -408.46458 233.29846 -242.74998 210.58024 732.06513 -408.46458 0 954009 -408.46458 -408.46458 233.29846 -242.74998 210.58024 732.06513 -408.46458 0 Loop time of 0.0227251 on 1 procs for 1 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.46457657 -408.46457657 -408.46457657 Force two-norm initial, final = 0.710032 0.710032 Force max component initial, final = 0.626427 0.626427 Final line search alpha, max atom move = 1.5224e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019586 | 0.019586 | 0.019586 | 0.0 | 86.19 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 4.08 Comm | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.001569 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 954009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954009 -408.40272 -408.40272 465.05794 -480.97106 413.91267 1462.2322 -408.40272 0 954100 -408.41119 -408.41119 -1.7158701 2.0648844 7.9741341 -15.186629 -408.41119 0 954200 -408.41124 -408.41124 -0.77485201 -0.56373366 -0.41269268 -1.3481297 -408.41124 0 954300 -408.41124 -408.41124 -0.48419548 -0.39238263 -0.67319357 -0.38701023 -408.41124 0 954400 -408.41124 -408.41124 -0.13974968 -0.80131675 0.68509523 -0.30302752 -408.41124 0 954500 -408.41124 -408.41124 0.002697239 -0.012621599 -0.005950399 0.026663715 -408.41124 0 954600 -408.41124 -408.41124 0.00012178948 -0.00012580128 0.00047261363 1.8556092e-05 -408.41124 0 954700 -408.41124 -408.41124 5.6786064e-06 2.2064123e-05 -1.2579715e-05 7.551412e-06 -408.41124 0 954800 -408.41124 -408.41124 1.1130556e-08 1.0443127e-08 1.9989338e-08 2.9592022e-09 -408.41124 0 954839 -408.41124 -408.41124 2.5171333e-09 -7.6142394e-11 8.6818704e-10 6.7593553e-09 -408.41124 0 Loop time of 0.995293 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.40271813 -408.411242904 -408.411242904 Force two-norm initial, final = 1.41659 7.50456e-12 Force max component initial, final = 1.25123 5.78251e-12 Final line search alpha, max atom move = 1 5.78251e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83918 | 0.83918 | 0.83918 | 0.0 | 84.31 Neigh | 0.046167 | 0.046167 | 0.046167 | 0.0 | 4.64 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 2.89 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.08 Other | | 0.08024 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 954839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954839 -408.36093 -408.36093 195.46961 -181.74846 160.30783 607.84946 -408.36093 0 954900 -408.3625 -408.3625 4.4097059 -3.3227921 2.5641984 13.987711 -408.3625 0 955000 -408.36254 -408.36254 -0.70958122 -1.1113189 -0.81395969 -0.20346506 -408.36254 0 955100 -408.36254 -408.36254 -0.6842063 -0.35863062 -1.450359 -0.24362923 -408.36254 0 955200 -408.36254 -408.36254 -0.11344086 0.11036993 -0.033274345 -0.41741817 -408.36254 0 955300 -408.36254 -408.36254 0.022033882 0.074992963 -0.011795788 0.0029044717 -408.36254 0 955400 -408.36254 -408.36254 -0.001400104 -0.0002636693 -0.0014956634 -0.0024409793 -408.36254 0 955500 -408.36254 -408.36254 -0.00011511692 -1.0125581e-05 -0.00035867211 2.3446918e-05 -408.36254 0 955600 -408.36254 -408.36254 5.1276469e-07 6.118552e-07 4.1417572e-07 5.1226314e-07 -408.36254 0 955677 -408.36254 -408.36254 1.3592789e-09 -6.6895724e-10 1.5458525e-09 3.2009415e-09 -408.36254 0 Loop time of 1.13532 on 1 procs for 838 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 = -408.360932651 -408.362537575 -408.362537575 Force two-norm initial, final = 0.581596 4.2401e-12 Force max component initial, final = 0.520336 2.73984e-12 Final line search alpha, max atom move = 1 2.73984e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96912 | 0.96912 | 0.96912 | 0.0 | 85.36 Neigh | 0.037241 | 0.037241 | 0.037241 | 0.0 | 3.28 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 2.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.08 Other | | 0.09628 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 955677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955677 -408.32304 -408.32304 153.66376 -146.20856 126.1335 481.06632 -408.32304 0 955695 -408.32392 -408.32392 -22.672428 43.217141 -146.64559 35.411164 -408.32392 0 Loop time of 0.0627391 on 1 procs for 18 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.323036158 -408.323917827 -408.323917827 Force two-norm initial, final = 0.461138 0.135449 Force max component initial, final = 0.411877 0.125553 Final line search alpha, max atom move = 6.07662e-07 7.62939e-08 Iterations, force evaluations = 18 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05126 | 0.05126 | 0.05126 | 0.0 | 81.70 Neigh | 0.0048177 | 0.0048177 | 0.0048177 | 0.0 | 7.68 Comm | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.07 Other | | 0.004699 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955695 -408.29509 -408.29509 91.378401 -59.91323 -56.642414 390.69085 -408.29509 0 955700 -408.2955 -408.2955 -218.57745 -219.79165 -194.67943 -241.26126 -408.2955 0 955800 -408.29603 -408.29603 -3.0011888 -10.714293 5.7438731 -4.033147 -408.29603 0 955900 -408.29604 -408.29604 -0.046558452 -0.68870765 0.4560526 0.092979692 -408.29604 0 956000 -408.29604 -408.29604 0.03309676 0.045378988 0.037430898 0.016480393 -408.29604 0 956100 -408.29604 -408.29604 0.02492135 0.01366389 0.037564337 0.023535823 -408.29604 0 956200 -408.29604 -408.29604 1.2857983e-07 -8.29227e-07 -1.4771645e-07 1.3626829e-06 -408.29604 0 956300 -408.29604 -408.29604 9.3673712e-08 9.1489177e-08 1.1203524e-07 7.7496715e-08 -408.29604 0 956400 -408.29604 -408.29604 9.5734036e-08 9.7819596e-08 8.1230344e-08 1.0815217e-07 -408.29604 0 956475 -408.29604 -408.29604 5.0008463e-09 5.0813397e-09 5.3477938e-09 4.5734054e-09 -408.29604 0 Loop time of 0.947532 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.29509058 -408.296041583 -408.296041583 Force two-norm initial, final = 0.35393 1.0138e-11 Force max component initial, final = 0.33455 4.58011e-12 Final line search alpha, max atom move = 1 4.58011e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81222 | 0.81222 | 0.81222 | 0.0 | 85.72 Neigh | 0.027994 | 0.027994 | 0.027994 | 0.0 | 2.95 Comm | 0.027113 | 0.027113 | 0.027113 | 0.0 | 2.86 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.08 Other | | 0.07931 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956475 -408.27999 -408.27999 63.858654 -58.73151 49.091919 201.21555 -408.27999 0 956500 -408.28015 -408.28015 -29.832701 -37.217771 -9.7689845 -42.511348 -408.28015 0 956600 -408.28017 -408.28017 -0.15091149 -0.12919165 -0.11900216 -0.20454064 -408.28017 0 956700 -408.28017 -408.28017 0.013483942 -0.010122875 0.12339519 -0.072820483 -408.28017 0 956789 -408.28017 -408.28017 0.0031501565 0.0099761962 -0.00076354195 0.00023781523 -408.28017 0 Loop time of 0.384483 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.279991849 -408.280168426 -408.280168426 Force two-norm initial, final = 0.191297 1.55669e-05 Force max component initial, final = 0.172318 8.54436e-06 Final line search alpha, max atom move = 1 8.54436e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32859 | 0.32859 | 0.32859 | 0.0 | 85.46 Neigh | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.40 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 2.81 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.08 Other | | 0.03166 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 956789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956789 -408.2765 -408.2765 15.110012 -11.742834 11.690191 45.38268 -408.2765 0 956800 -408.27651 -408.27651 -3.6653262 -6.7222824 -0.69397889 -3.5797172 -408.27651 0 956900 -408.27651 -408.27651 -0.0027212687 -0.0088065595 -0.0093275909 0.0099703444 -408.27651 0 957000 -408.27651 -408.27651 -0.0050148252 0.015078728 -0.010142148 -0.019981055 -408.27651 0 957100 -408.27651 -408.27651 0.0015543927 0.00036508669 0.0017480779 0.0025500136 -408.27651 0 957178 -408.27651 -408.27651 -2.6755013e-07 -1.1893798e-06 5.5938221e-07 -1.7265281e-07 -408.27651 0 Loop time of 0.416933 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.276499534 -408.276508636 -408.276508636 Force two-norm initial, final = 0.0429542 1.47369e-08 Force max component initial, final = 0.0388673 2.26777e-09 Final line search alpha, max atom move = 1 2.26777e-09 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36868 | 0.36868 | 0.36868 | 0.0 | 88.43 Neigh | 0.0025971 | 0.0025971 | 0.0025971 | 0.0 | 0.62 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 2.72 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.08 Other | | 0.03389 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 957178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957178 -408.28568 -408.28568 -37.108822 28.748657 -26.806392 -113.26873 -408.28568 0 957200 -408.28573 -408.28573 12.854666 15.204845 18.769962 4.5891906 -408.28573 0 957300 -408.28574 -408.28574 0.62132598 0.70480253 0.27558762 0.88358781 -408.28574 0 957400 -408.28574 -408.28574 0.023948949 0.069653936 0.042218163 -0.040025252 -408.28574 0 957500 -408.28574 -408.28574 0.0044623405 0.0028979562 0.0069212018 0.0035678636 -408.28574 0 957551 -408.28574 -408.28574 -0.00014743848 0.0015471382 -0.0024414617 0.000452008 -408.28574 0 Loop time of 0.449438 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.285681869 -408.285737058 -408.285737058 Force two-norm initial, final = 0.106432 2.84639e-06 Force max component initial, final = 0.0970087 2.09093e-06 Final line search alpha, max atom move = 1 2.09093e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38795 | 0.38795 | 0.38795 | 0.0 | 86.32 Neigh | 0.010059 | 0.010059 | 0.010059 | 0.0 | 2.24 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 2.83 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.0382 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957551 -408.30642 -408.30642 -81.8137 77.209044 -62.812887 -259.83726 -408.30642 0 957600 -408.30671 -408.30671 -0.61513787 -5.7991559 3.39708 0.55666233 -408.30671 0 957700 -408.30672 -408.30672 -0.54809424 0.8157422 -2.4353473 -0.024677575 -408.30672 0 957800 -408.30672 -408.30672 -0.15140409 0.14841364 -0.26705407 -0.33557183 -408.30672 0 957900 -408.30672 -408.30672 -0.023156716 -0.047020302 -0.0095990815 -0.012850764 -408.30672 0 958000 -408.30672 -408.30672 -1.3780337e-05 -0.00033481373 0.00013366719 0.00015980554 -408.30672 0 958100 -408.30672 -408.30672 -5.2244531e-05 -5.4438937e-05 -4.8357215e-05 -5.3937442e-05 -408.30672 0 958185 -408.30672 -408.30672 -4.6290626e-07 -3.2067513e-07 -4.6130395e-07 -6.0673969e-07 -408.30672 0 Loop time of 0.828337 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.306416844 -408.306718633 -408.306718633 Force two-norm initial, final = 0.247151 7.19822e-10 Force max component initial, final = 0.222529 5.19643e-10 Final line search alpha, max atom move = 1 5.19643e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70796 | 0.70796 | 0.70796 | 0.0 | 85.47 Neigh | 0.023605 | 0.023605 | 0.023605 | 0.0 | 2.85 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 2.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.09 Other | | 0.07215 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 958185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958185 -408.33918 -408.33918 -129.57405 115.37958 -103.06999 -401.03172 -408.33918 0 958200 -408.33978 -408.33978 29.80906 -6.4699613 48.863612 47.033528 -408.33978 0 958300 -408.33991 -408.33991 -0.77004765 -0.16337276 -0.76323159 -1.3835386 -408.33991 0 958400 -408.33991 -408.33991 -1.691257 -2.5702019 -2.1010972 -0.40247205 -408.33991 0 958500 -408.33991 -408.33991 -0.052827246 -0.013960668 -0.032232128 -0.11228894 -408.33991 0 958600 -408.33991 -408.33991 -0.041527834 -0.028919279 -0.023087654 -0.072576571 -408.33991 0 958700 -408.33991 -408.33991 0.0056207357 0.0056932998 0.0059779712 0.0051909361 -408.33991 0 958772 -408.33991 -408.33991 -0.00030928559 -0.00072164162 -0.00052844463 0.00032222948 -408.33991 0 Loop time of 0.84349 on 1 procs for 587 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 = -408.339183901 -408.339908475 -408.339908475 Force two-norm initial, final = 0.381706 1.37285e-06 Force max component initial, final = 0.343424 6.17841e-07 Final line search alpha, max atom move = 1 6.17841e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71654 | 0.71654 | 0.71654 | 0.0 | 84.95 Neigh | 0.030373 | 0.030373 | 0.030373 | 0.0 | 3.60 Comm | 0.0307 | 0.0307 | 0.0307 | 0.0 | 3.64 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.06513 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 958772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958772 -408.38215 -408.38215 -166.74683 151.05277 -133.19287 -518.10039 -408.38215 0 958800 -408.38328 -408.38328 -68.03683 -5.7314763 -126.10228 -72.276735 -408.38328 0 958900 -408.38338 -408.38338 -5.4759188 -1.8397539 -5.5285796 -9.059423 -408.38338 0 959000 -408.38338 -408.38338 -1.0170288 -1.9360827 0.071922671 -1.1869264 -408.38338 0 959100 -408.38338 -408.38338 -0.017597999 -0.014536994 -0.014559091 -0.023697913 -408.38338 0 959200 -408.38338 -408.38338 1.2863193e-05 -8.9302056e-06 -1.4394526e-05 6.1914312e-05 -408.38338 0 959300 -408.38338 -408.38338 2.6679097e-07 3.9286279e-07 3.7040775e-07 3.7102359e-08 -408.38338 0 959400 -408.38338 -408.38338 3.5310397e-08 3.0198179e-08 4.1244638e-08 3.4488375e-08 -408.38338 0 959440 -408.38338 -408.38338 3.6710123e-09 8.4055583e-09 -5.473935e-10 3.154872e-09 -408.38338 0 Loop time of 0.80574 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.382147625 -408.383384341 -408.383384341 Force two-norm initial, final = 0.493885 8.20325e-12 Force max component initial, final = 0.443622 7.1951e-12 Final line search alpha, max atom move = 1 7.1951e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67993 | 0.67993 | 0.67993 | 0.0 | 84.39 Neigh | 0.035786 | 0.035786 | 0.035786 | 0.0 | 4.44 Comm | 0.023289 | 0.023289 | 0.023289 | 0.0 | 2.89 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.08 Other | | 0.06594 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 959440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959440 -408.43313 -408.43313 -193.10943 189.47341 -160.70644 -608.09525 -408.43313 0 959500 -408.43483 -408.43483 -0.095620071 0.20822988 -4.3070492 3.8119591 -408.43483 0 959531 -408.43524 -408.43524 25.602834 43.169339 -48.534153 82.173316 -408.43524 0 Loop time of 0.157935 on 1 procs for 91 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.433132277 -408.435244137 -408.435244137 Force two-norm initial, final = 0.58368 0.089909 Force max component initial, final = 0.520598 0.0703587 Final line search alpha, max atom move = 9.10713e-07 6.40766e-08 Iterations, force evaluations = 91 215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11125 | 0.11125 | 0.11125 | 0.0 | 70.44 Neigh | 0.030303 | 0.030303 | 0.030303 | 0.0 | 19.19 Comm | 0.0055044 | 0.0055044 | 0.0055044 | 0.0 | 3.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.07 Other | | 0.01075 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959531 -408.49078 -408.49078 -188.36985 255.97292 -234.1612 -586.92126 -408.49078 0 959535 -408.49161 -408.49161 127.44256 -250.18499 349.43504 283.07764 -408.49161 0 Loop time of 0.029197 on 1 procs for 4 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.490775408 -408.491607397 -408.491607397 Force two-norm initial, final = 0.60883 0.468244 Force max component initial, final = 0.502371 0.299138 Final line search alpha, max atom move = 3.23632e-08 9.68107e-09 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024313 | 0.024313 | 0.024313 | 0.0 | 83.27 Neigh | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 6.45 Comm | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002127 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 959535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959535 -408.54506 -408.54506 -78.683164 -36.383373 160.52524 -360.19136 -408.54506 0 959600 -408.55246 -408.55246 -5.0046367 0.88297219 -3.4150279 -12.481854 -408.55246 0 959700 -408.55265 -408.55265 4.3901613 4.6640045 6.1055267 2.4009528 -408.55265 0 959800 -408.55265 -408.55265 -3.5356328 -2.7449946 -3.5090281 -4.3528757 -408.55265 0 959900 -408.55265 -408.55265 -0.20365155 -0.95392224 -0.0027749276 0.34574253 -408.55265 0 960000 -408.55265 -408.55265 -0.0020361381 0.0017255038 0.0060921992 -0.013926117 -408.55265 0 960100 -408.55265 -408.55265 -0.0010684551 -0.0008440221 -0.0014824914 -0.00087885184 -408.55265 0 960200 -408.55265 -408.55265 -3.0940422e-06 -8.3812958e-06 1.5450573e-07 -1.0553365e-06 -408.55265 0 960300 -408.55265 -408.55265 -2.7988374e-08 -2.2171894e-08 -3.5876111e-08 -2.5917115e-08 -408.55265 0 960395 -408.55265 -408.55265 1.0299435e-08 6.9122939e-09 1.1675348e-08 1.2310663e-08 -408.55265 0 Loop time of 1.10915 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.545055091 -408.552653478 -408.552653478 Force two-norm initial, final = 0.4694 1.6703e-11 Force max component initial, final = 0.308232 1.05351e-11 Final line search alpha, max atom move = 1 1.05351e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94053 | 0.94053 | 0.94053 | 0.0 | 84.80 Neigh | 0.04795 | 0.04795 | 0.04795 | 0.0 | 4.32 Comm | 0.031241 | 0.031241 | 0.031241 | 0.0 | 2.82 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.08 Other | | 0.08837 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 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 : 960395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960395 -408.6061 -408.6061 -200.23101 230.56985 -202.66582 -628.59706 -408.6061 0 960400 -408.60719 -408.60719 -110.05287 11.386469 428.43184 -769.97691 -408.60719 0 960500 -408.60805 -408.60805 4.3973925 -20.632043 6.9118653 26.912356 -408.60805 0 960600 -408.60805 -408.60805 -2.2583121 -3.122877 -1.436776 -2.2152833 -408.60805 0 960700 -408.60805 -408.60805 0.0060390116 0.0044841147 -0.011428132 0.025061052 -408.60805 0 960800 -408.60805 -408.60805 1.2329856e-05 -0.00020511861 0.0001485174 9.3590774e-05 -408.60805 0 960900 -408.60805 -408.60805 5.7806812e-07 4.2823587e-07 6.5971222e-07 6.4625627e-07 -408.60805 0 960964 -408.60805 -408.60805 8.6392085e-09 9.1462587e-09 5.9167269e-09 1.085464e-08 -408.60805 0 Loop time of 0.704587 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.606104047 -408.608054311 -408.608054311 Force two-norm initial, final = 0.620848 1.63434e-11 Force max component initial, final = 0.537845 9.28883e-12 Final line search alpha, max atom move = 1 9.28883e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5905 | 0.5905 | 0.5905 | 0.0 | 83.81 Neigh | 0.033594 | 0.033594 | 0.033594 | 0.0 | 4.77 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.05881 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 960964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960964 -408.65188 -408.65188 -161.69791 220.48598 -195.69415 -509.88556 -408.65188 0 961000 -408.65312 -408.65312 9.7843454 9.4136937 10.229739 9.7096033 -408.65312 0 961100 -408.65319 -408.65319 0.43962173 0.4034183 1.0206468 -0.10519986 -408.65319 0 961200 -408.65319 -408.65319 -0.087602101 -0.11627411 0.20163365 -0.34816585 -408.65319 0 961300 -408.65319 -408.65319 -0.049277691 -0.090116201 0.13386802 -0.1915849 -408.65319 0 961400 -408.65319 -408.65319 0.0038941797 0.016753828 -0.01796936 0.012898071 -408.65319 0 961500 -408.65319 -408.65319 3.5245124e-06 8.967098e-05 -2.4732796e-05 -5.4364648e-05 -408.65319 0 961600 -408.65319 -408.65319 -6.005258e-08 -6.6559953e-07 -5.3908406e-08 5.393502e-07 -408.65319 0 961700 -408.65319 -408.65319 1.1128793e-08 7.9696477e-08 1.8670277e-08 -6.4980374e-08 -408.65319 0 961740 -408.65319 -408.65319 3.8375371e-08 1.9675824e-08 3.7075985e-08 5.8374306e-08 -408.65319 0 Loop time of 0.901807 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.651878862 -408.653185762 -408.653185762 Force two-norm initial, final = 0.521605 6.64185e-11 Force max component initial, final = 0.436197 4.99442e-11 Final line search alpha, max atom move = 1 4.99442e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77523 | 0.77523 | 0.77523 | 0.0 | 85.96 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 2.71 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 2.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.08 Other | | 0.07569 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961740 -408.68087 -408.68087 -100.40072 190.11163 -171.24241 -320.07139 -408.68087 0 961800 -408.68138 -408.68138 -4.085847 -28.319093 29.963495 -13.901943 -408.68138 0 961900 -408.6814 -408.6814 0.28330406 0.79695724 0.92470554 -0.8717506 -408.6814 0 962000 -408.6814 -408.6814 0.0019708529 0.017449775 -0.011985981 0.00044876455 -408.6814 0 962100 -408.6814 -408.6814 0.00013132291 -1.3061427e-05 0.00026585381 0.00014117633 -408.6814 0 962200 -408.6814 -408.6814 1.0631506e-07 9.1397009e-08 7.6965137e-08 1.5058303e-07 -408.6814 0 962265 -408.6814 -408.6814 -7.0477211e-09 -2.0428427e-08 -8.605955e-09 7.8912186e-09 -408.6814 0 Loop time of 0.66632 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.680867299 -408.681398328 -408.681398328 Force two-norm initial, final = 0.360754 2.82212e-11 Force max component initial, final = 0.273778 1.74685e-11 Final line search alpha, max atom move = 1 1.74685e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55997 | 0.55997 | 0.55997 | 0.0 | 84.04 Neigh | 0.0298 | 0.0298 | 0.0298 | 0.0 | 4.47 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 2.97 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.05613 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 962265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962265 -408.68748 -408.68748 -21.28593 141.16205 -133.07571 -71.944121 -408.68748 0 962300 -408.68752 -408.68752 0.080641532 0.88461872 3.3556064 -3.9983006 -408.68752 0 962400 -408.68752 -408.68752 0.24819213 0.13222179 0.32356444 0.28879015 -408.68752 0 962500 -408.68752 -408.68752 0.053827425 -0.041791001 0.1462626 0.05701068 -408.68752 0 962600 -408.68752 -408.68752 0.0053577229 -0.011571559 0.012908288 0.01473644 -408.68752 0 962700 -408.68752 -408.68752 4.4593899e-07 7.4330749e-07 -7.8005188e-08 6.7251465e-07 -408.68752 0 962800 -408.68752 -408.68752 -1.89145e-08 -1.6101724e-07 -7.2522712e-08 1.7679645e-07 -408.68752 0 962891 -408.68752 -408.68752 3.9533392e-09 6.114241e-09 1.4618916e-09 4.2838851e-09 -408.68752 0 Loop time of 0.733667 on 1 procs for 626 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 = -408.687480823 -408.687520772 -408.687520772 Force two-norm initial, final = 0.177982 7.53349e-12 Force max component initial, final = 0.120735 5.22869e-12 Final line search alpha, max atom move = 1 5.22869e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64466 | 0.64466 | 0.64466 | 0.0 | 87.87 Neigh | 0.0038178 | 0.0038178 | 0.0038178 | 0.0 | 0.52 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 2.79 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06395 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962891 -408.66817 -408.66817 72.183439 80.547045 -83.157303 219.16057 -408.66817 0 962900 -408.66834 -408.66834 60.230779 176.51209 25.6466 -21.466349 -408.66834 0 963000 -408.6684 -408.6684 0.78243214 0.72721642 1.0297137 0.59036633 -408.6684 0 963100 -408.6684 -408.6684 -0.16519097 -0.2348025 -0.23896787 -0.021802554 -408.6684 0 963200 -408.6684 -408.6684 -0.0046281583 0.001064284 0.0043574602 -0.019306219 -408.6684 0 963300 -408.6684 -408.6684 0.00079848196 0.00078837448 0.00080046729 0.00080660412 -408.6684 0 963400 -408.6684 -408.6684 1.262879e-07 1.1985018e-07 1.2962881e-07 1.2938471e-07 -408.6684 0 963500 -408.6684 -408.6684 -3.9342381e-09 -6.2406199e-09 -2.6373207e-10 -5.2983624e-09 -408.6684 0 963526 -408.6684 -408.6684 -7.0803347e-10 -1.30957e-09 -2.5007125e-09 1.6861821e-09 -408.6684 0 Loop time of 0.75067 on 1 procs for 635 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 = -408.668173109 -408.668398698 -408.668398698 Force two-norm initial, final = 0.219721 3.42578e-12 Force max component initial, final = 0.187444 2.1391e-12 Final line search alpha, max atom move = 1 2.1391e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65477 | 0.65477 | 0.65477 | 0.0 | 87.22 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 1.73 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 2.74 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.08 Other | | 0.06156 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 963526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963526 -408.62452 -408.62452 161.09255 11.183261 -29.554405 501.64878 -408.62452 0 963600 -408.62567 -408.62567 6.4536564 -4.245905 25.717166 -2.1102916 -408.62567 0 963700 -408.62568 -408.62568 -0.040757309 -0.74368965 0.16133364 0.46008408 -408.62568 0 963800 -408.62568 -408.62568 0.22487234 0.10224297 0.21408753 0.35828652 -408.62568 0 963900 -408.62568 -408.62568 6.5963021e-05 0.00024616192 -1.881773e-05 -2.945513e-05 -408.62568 0 964000 -408.62568 -408.62568 3.9087121e-08 -7.0542487e-07 1.0166582e-06 -1.9397196e-07 -408.62568 0 964100 -408.62568 -408.62568 2.7072525e-08 -4.0659984e-08 1.1236913e-07 9.5084313e-09 -408.62568 0 964113 -408.62568 -408.62568 -5.1893283e-09 -1.4917234e-08 3.416033e-09 -4.0667842e-09 -408.62568 0 Loop time of 0.695132 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.624523197 -408.625682678 -408.625682678 Force two-norm initial, final = 0.450193 1.68252e-11 Force max component initial, final = 0.429075 1.27618e-11 Final line search alpha, max atom move = 1 1.27618e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59579 | 0.59579 | 0.59579 | 0.0 | 85.71 Neigh | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.98 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05785 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 964113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964113 -408.56105 -408.56105 238.3856 -52.861841 20.612206 747.40643 -408.56105 0 964200 -408.56354 -408.56354 6.7361879 9.4125442 3.0180458 7.7779737 -408.56354 0 964300 -408.56357 -408.56357 -0.57517461 -1.407533 1.787131 -2.1051219 -408.56357 0 964400 -408.56357 -408.56357 -1.2135314 -2.6917297 -0.13594807 -0.81291647 -408.56357 0 964500 -408.56357 -408.56357 -0.35296021 -0.20118489 -0.48749484 -0.3702009 -408.56357 0 964514 -408.56357 -408.56357 -0.02309837 0.0071349306 -0.037542254 -0.038887788 -408.56357 0 Loop time of 0.545077 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.561053214 -408.563565919 -408.563565919 Force two-norm initial, final = 0.671056 5.82152e-05 Force max component initial, final = 0.63936 3.32608e-05 Final line search alpha, max atom move = 1 3.32608e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43519 | 0.43519 | 0.43519 | 0.0 | 79.84 Neigh | 0.04872 | 0.04872 | 0.04872 | 0.0 | 8.94 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.10 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.04 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.08 Other | | 0.04362 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 964514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964514 -408.48382 -408.48382 299.52756 -102.96655 64.036083 937.51314 -408.48382 0 964600 -408.48755 -408.48755 16.593164 33.603389 34.858066 -18.681962 -408.48755 0 964700 -408.48761 -408.48761 -0.222436 -0.5178783 -1.1635433 1.0141136 -408.48761 0 964800 -408.48761 -408.48761 -0.3461188 1.281285 -0.36496291 -1.9546785 -408.48761 0 964900 -408.48761 -408.48761 0.079073747 0.081008375 0.083181467 0.073031397 -408.48761 0 965000 -408.48761 -408.48761 0.12471605 0.15815855 0.086445935 0.12954365 -408.48761 0 965016 -408.48761 -408.48761 -0.0085626737 -0.001280486 -0.01220883 -0.012198705 -408.48761 0 Loop time of 0.661339 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.483816119 -408.487611846 -408.487611846 Force two-norm initial, final = 0.844706 1.86846e-05 Force max component initial, final = 0.802137 1.0448e-05 Final line search alpha, max atom move = 1 1.0448e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54038 | 0.54038 | 0.54038 | 0.0 | 81.71 Neigh | 0.046176 | 0.046176 | 0.046176 | 0.0 | 6.98 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 3.01 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.05421 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965016 -408.40163 -408.40163 325.77915 -137.21135 88.770858 1025.7779 -408.40163 0 965100 -408.4061 -408.4061 -12.039495 -28.481972 1.4924809 -9.1289947 -408.4061 0 965200 -408.40613 -408.40613 -0.76499428 -0.61833876 -1.9396737 0.26302957 -408.40613 0 965300 -408.40613 -408.40613 -0.13091016 -0.49760287 -0.088331237 0.19320362 -408.40613 0 965400 -408.40614 -408.40614 -0.019547467 0.16427262 -0.087741735 -0.13517329 -408.40614 0 965478 -408.40614 -408.40614 -0.014732803 -0.0089620897 -0.018670572 -0.016565749 -408.40614 0 Loop time of 0.602953 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.401632405 -408.406135055 -408.406135055 Force two-norm initial, final = 0.927986 2.27691e-05 Force max component initial, final = 0.877871 1.5982e-05 Final line search alpha, max atom move = 1 1.5982e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50484 | 0.50484 | 0.50484 | 0.0 | 83.73 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 4.81 Comm | 0.017577 | 0.017577 | 0.017577 | 0.0 | 2.92 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.05091 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965478 -408.3203 -408.3203 329.56717 -160.30995 103.74559 1045.2659 -408.3203 0 965500 -408.32453 -408.32453 -79.568374 -120.77926 -31.12776 -86.798108 -408.32453 0 965600 -408.3249 -408.3249 3.6323992 10.314084 -0.26836703 0.85148002 -408.3249 0 965700 -408.3249 -408.3249 0.14480096 0.26629542 0.33981624 -0.17170876 -408.3249 0 965800 -408.3249 -408.3249 0.092231786 0.08821115 -0.015418997 0.20390321 -408.3249 0 965900 -408.3249 -408.3249 0.00045076227 0.00015745692 0.00074000546 0.00045482443 -408.3249 0 966000 -408.3249 -408.3249 1.527411e-07 1.9823697e-07 1.798641e-07 8.0122242e-08 -408.3249 0 966100 -408.3249 -408.3249 3.3822862e-09 -1.2192079e-08 1.5469319e-08 6.8696185e-09 -408.3249 0 966111 -408.3249 -408.3249 -5.8685455e-09 -4.2721948e-09 -3.142323e-09 -1.0191119e-08 -408.3249 0 Loop time of 0.757534 on 1 procs for 633 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 = -408.320304146 -408.324904986 -408.324904986 Force two-norm initial, final = 0.948534 1.23273e-11 Force max component initial, final = 0.894796 8.72266e-12 Final line search alpha, max atom move = 1 8.72266e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63854 | 0.63854 | 0.63854 | 0.0 | 84.29 Neigh | 0.034381 | 0.034381 | 0.034381 | 0.0 | 4.54 Comm | 0.022042 | 0.022042 | 0.022042 | 0.0 | 2.91 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.08 Other | | 0.06184 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 966111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966111 -408.36126 -408.36126 -143.49264 -42.57894 61.612401 -449.51139 -408.36126 0 966200 -408.36217 -408.36217 -1.5572247 -0.45886126 -0.036056849 -4.176756 -408.36217 0 966300 -408.36218 -408.36218 -0.35591326 -0.59483886 -0.049876399 -0.42302453 -408.36218 0 966400 -408.36218 -408.36218 0.069298705 0.11833021 0.14685245 -0.057286547 -408.36218 0 966500 -408.36218 -408.36218 0.0098642589 0.0099760159 0.0094250376 0.010191723 -408.36218 0 966600 -408.36218 -408.36218 2.6872449e-07 -3.9109151e-06 4.247994e-06 4.6909464e-07 -408.36218 0 966699 -408.36218 -408.36218 9.8839654e-09 8.8116005e-09 1.1247251e-08 9.5930444e-09 -408.36218 0 Loop time of 0.709699 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.361256382 -408.362176846 -408.362176846 Force two-norm initial, final = 0.406621 1.92889e-11 Force max component initial, final = 0.384914 9.62898e-12 Final line search alpha, max atom move = 1 9.62898e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60368 | 0.60368 | 0.60368 | 0.0 | 85.06 Neigh | 0.025994 | 0.025994 | 0.025994 | 0.0 | 3.66 Comm | 0.020418 | 0.020418 | 0.020418 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.05896 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966699 -408.28373 -408.28373 304.54872 -173.34102 123.78399 963.2032 -408.28373 0 966700 -408.28394 -408.28394 -327.14562 -471.45864 -341.17827 -168.79994 -408.28394 0 966800 -408.2876 -408.2876 -2.9144435 -1.5238922 3.9534549 -11.172893 -408.2876 0 966900 -408.28762 -408.28762 0.69045457 -0.055032948 1.1471191 0.97927759 -408.28762 0 967000 -408.28762 -408.28762 0.31384021 0.62070568 0.23695635 0.083858592 -408.28762 0 967100 -408.28762 -408.28762 -0.056098778 0.22712469 -0.36141693 -0.034004089 -408.28762 0 967200 -408.28762 -408.28762 -0.023453755 -0.14748969 -0.017749252 0.094877681 -408.28762 0 967300 -408.28762 -408.28762 -0.037991399 -0.012400102 -0.043456632 -0.058117463 -408.28762 0 967400 -408.28762 -408.28762 -0.019962582 -0.0063602651 -0.026968807 -0.026558674 -408.28762 0 967500 -408.28762 -408.28762 -1.1301166e-05 -6.3872095e-06 -8.0194119e-06 -1.9496877e-05 -408.28762 0 967600 -408.28762 -408.28762 -3.6104487e-08 -3.5541811e-08 -3.0083493e-08 -4.2688157e-08 -408.28762 0 967602 -408.28762 -408.28762 7.3764146e-10 -8.8172767e-10 -2.7745725e-09 5.8692246e-09 -408.28762 0 Loop time of 1.06406 on 1 procs for 903 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 = -408.283730181 -408.287622777 -408.287622777 Force two-norm initial, final = 0.87978 8.33062e-12 Force max component initial, final = 0.824674 5.0244e-12 Final line search alpha, max atom move = 1 5.0244e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90841 | 0.90841 | 0.90841 | 0.0 | 85.37 Neigh | 0.035069 | 0.035069 | 0.035069 | 0.0 | 3.30 Comm | 0.03077 | 0.03077 | 0.03077 | 0.0 | 2.89 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.08 Other | | 0.08873 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 967602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967602 -408.21633 -408.21633 282.28387 -165.81926 117.47213 895.19874 -408.21633 0 967700 -408.21958 -408.21958 0.51263308 -8.2315423 -14.486435 24.255877 -408.21958 0 967800 -408.21961 -408.21961 -1.5565855 -2.424394 -0.98402447 -1.261338 -408.21961 0 967900 -408.21961 -408.21961 -0.74270944 -0.042321867 -1.0154435 -1.170363 -408.21961 0 968000 -408.21961 -408.21961 -0.17118932 -0.11767951 0.1021655 -0.49805396 -408.21961 0 968100 -408.21961 -408.21961 0.0050521483 0.0098661741 0.0019166111 0.0033736596 -408.21961 0 968200 -408.21961 -408.21961 -0.0013236444 -0.0032794572 0.00097646307 -0.001667939 -408.21961 0 968300 -408.21961 -408.21961 1.6986777e-06 6.8209198e-05 -2.1236159e-05 -4.1877006e-05 -408.21961 0 968400 -408.21961 -408.21961 -1.2785408e-08 2.5575033e-08 2.9117561e-08 -9.3048817e-08 -408.21961 0 968410 -408.21961 -408.21961 -1.8439632e-07 -2.3076829e-07 -6.8585478e-09 -3.1556212e-07 -408.21961 0 Loop time of 0.991368 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.216327155 -408.219609521 -408.219609521 Force two-norm initial, final = 0.817543 3.36409e-10 Force max component initial, final = 0.766659 2.70219e-10 Final line search alpha, max atom move = 1 2.70219e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84572 | 0.84572 | 0.84572 | 0.0 | 85.31 Neigh | 0.032881 | 0.032881 | 0.032881 | 0.0 | 3.32 Comm | 0.028417 | 0.028417 | 0.028417 | 0.0 | 2.87 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08329 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968410 -408.15892 -408.15892 243.36608 -142.55918 103.1789 769.47852 -408.15892 0 968500 -408.16136 -408.16136 -2.3024409 1.4544967 -3.5857155 -4.7761038 -408.16136 0 968600 -408.16137 -408.16137 0.00055375822 0.0047266932 0.15134207 -0.15440748 -408.16137 0 968700 -408.16137 -408.16137 0.13830144 -0.008881747 -0.13294581 0.55673186 -408.16137 0 968800 -408.16137 -408.16137 -0.12193101 -0.22221286 0.14339357 -0.28697375 -408.16137 0 968877 -408.16137 -408.16137 0.0029147623 0.006967268 -0.001964411 0.00374143 -408.16137 0 Loop time of 0.590039 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.158921214 -408.16136902 -408.16136902 Force two-norm initial, final = 0.703154 8.32091e-06 Force max component initial, final = 0.659162 5.97063e-06 Final line search alpha, max atom move = 1 5.97063e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49275 | 0.49275 | 0.49275 | 0.0 | 83.51 Neigh | 0.030782 | 0.030782 | 0.030782 | 0.0 | 5.22 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 2.95 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.08 Other | | 0.04855 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 968877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968877 -408.11269 -408.11269 197.54647 -119.86589 85.108023 627.39729 -408.11269 0 968900 -408.11418 -408.11418 37.92277 48.93769 16.059943 48.770677 -408.11418 0 969000 -408.11432 -408.11432 -6.7807632 -1.4448078 -9.1412292 -9.7562527 -408.11432 0 969100 -408.11432 -408.11432 0.60219296 0.043622959 1.3025772 0.46037872 -408.11432 0 969200 -408.11432 -408.11432 -0.0059317437 -0.020639666 0.00038135415 0.002463081 -408.11432 0 969300 -408.11432 -408.11432 0.00093022346 0.0021923765 0.0014524854 -0.00085419149 -408.11432 0 969331 -408.11432 -408.11432 -0.0011532442 -0.00076996581 -0.00062191025 -0.0020678565 -408.11432 0 Loop time of 0.571362 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.112694761 -408.114320799 -408.114320799 Force two-norm initial, final = 0.57374 2.52334e-06 Force max component initial, final = 0.537575 1.77169e-06 Final line search alpha, max atom move = 1 1.77169e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47924 | 0.47924 | 0.47924 | 0.0 | 83.88 Neigh | 0.02682 | 0.02682 | 0.02682 | 0.0 | 4.69 Comm | 0.016893 | 0.016893 | 0.016893 | 0.0 | 2.96 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.0478 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969331 -408.07826 -408.07826 148.12372 -89.647118 64.245434 469.77284 -408.07826 0 969400 -408.07917 -408.07917 -11.094812 -10.783555 -14.045617 -8.4552628 -408.07917 0 969500 -408.07917 -408.07917 -0.96230782 -2.6709008 -0.41630305 0.20028034 -408.07917 0 969600 -408.07917 -408.07917 -0.32127857 -0.15595805 0.16186854 -0.9697462 -408.07917 0 969700 -408.07917 -408.07917 0.037455808 0.039905625 0.032286241 0.040175556 -408.07917 0 969800 -408.07917 -408.07917 2.678089e-05 -0.00074505962 0.0008529834 -2.7581111e-05 -408.07917 0 969900 -408.07917 -408.07917 8.0174908e-05 0.0001070542 8.5520366e-05 4.7950163e-05 -408.07917 0 970000 -408.07917 -408.07917 -1.8051975e-08 -7.3639928e-08 -1.5834058e-07 1.7782458e-07 -408.07917 0 970047 -408.07917 -408.07917 -8.2284018e-09 -2.4053893e-08 1.705882e-09 -2.3371944e-09 -408.07917 0 Loop time of 0.851015 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.078261108 -408.079174993 -408.079174993 Force two-norm initial, final = 0.429499 2.23169e-11 Force max component initial, final = 0.402595 2.06188e-11 Final line search alpha, max atom move = 1 2.06188e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73133 | 0.73133 | 0.73133 | 0.0 | 85.94 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 2.52 Comm | 0.02452 | 0.02452 | 0.02452 | 0.0 | 2.88 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.08 Other | | 0.07279 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 970047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970047 -408.05588 -408.05588 97.074906 -55.922242 43.437277 303.70968 -408.05588 0 970100 -408.05625 -408.05625 17.468707 10.309424 26.98248 15.114217 -408.05625 0 970200 -408.05626 -408.05626 -1.4168296 -1.3274645 -2.3367479 -0.58627651 -408.05626 0 970300 -408.05626 -408.05626 0.0013757926 0.0024777224 0.009737167 -0.0080875118 -408.05626 0 970400 -408.05626 -408.05626 -0.00010950159 -0.00087900117 0.00016240827 0.00038808814 -408.05626 0 970500 -408.05626 -408.05626 3.6091451e-08 2.6615664e-08 5.8492938e-08 2.3165751e-08 -408.05626 0 970600 -408.05626 -408.05626 1.3000818e-08 -4.8844671e-09 1.5617897e-08 2.8269026e-08 -408.05626 0 970633 -408.05626 -408.05626 -8.853365e-09 -2.8276211e-08 5.3049722e-09 -3.5888561e-09 -408.05626 0 Loop time of 0.709725 on 1 procs for 586 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.055878277 -408.056262199 -408.056262199 Force two-norm initial, final = 0.277511 2.61606e-11 Force max component initial, final = 0.260317 2.42398e-11 Final line search alpha, max atom move = 1 2.42398e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 85.45 Neigh | 0.021313 | 0.021313 | 0.021313 | 0.0 | 3.00 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 2.90 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.09 Other | | 0.06065 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 970633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970633 -408.04637 -408.04637 41.040691 -24.998298 15.485108 132.63526 -408.04637 0 970700 -408.04644 -408.04644 0.072683941 -0.64182504 0.90252987 -0.042653008 -408.04644 0 970800 -408.04644 -408.04644 -0.086112616 -0.26981771 0.039937598 -0.028457737 -408.04644 0 970900 -408.04644 -408.04644 0.0035969983 0.0041406547 0.0048493013 0.0018010388 -408.04644 0 971000 -408.04644 -408.04644 4.4025508e-07 4.3344335e-07 -1.2922627e-06 2.1795846e-06 -408.04644 0 971020 -408.04644 -408.04644 6.2936449e-08 -9.3954893e-07 -7.7468757e-07 1.9030458e-06 -408.04644 0 Loop time of 0.469145 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.046370353 -408.046443966 -408.046443966 Force two-norm initial, final = 0.120882 2.01898e-08 Force max component initial, final = 0.113696 3.69819e-09 Final line search alpha, max atom move = 1 3.69819e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4088 | 0.4088 | 0.4088 | 0.0 | 87.14 Neigh | 0.0055187 | 0.0055187 | 0.0055187 | 0.0 | 1.18 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 2.82 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.0411 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971020 -408.0498 -408.0498 -14.92184 7.7438875 -5.1724038 -47.337004 -408.0498 0 971100 -408.0498 -408.0498 1.5186617 1.3219832 1.7519558 1.4820461 -408.0498 0 971200 -408.0498 -408.0498 0.027631082 0.038521328 0.041835106 0.0025368133 -408.0498 0 971300 -408.0498 -408.0498 -0.0099894569 -0.0070755997 -0.014579454 -0.0083133168 -408.0498 0 971400 -408.0498 -408.0498 3.7431566e-05 0.0028308694 -0.0029109108 0.0001923361 -408.0498 0 971500 -408.0498 -408.0498 3.0027192e-07 -8.07973e-08 6.3597638e-07 3.4563667e-07 -408.0498 0 971600 -408.0498 -408.0498 -6.1180059e-09 -7.8490406e-09 -6.1628653e-09 -4.3421119e-09 -408.0498 0 971661 -408.0498 -408.0498 -1.7333262e-08 -1.1811909e-08 -1.8882082e-08 -2.1305796e-08 -408.0498 0 Loop time of 0.834331 on 1 procs for 641 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 = -408.049797269 -408.049804467 -408.049804467 Force two-norm initial, final = 0.0424223 2.88959e-11 Force max component initial, final = 0.0405794 1.82644e-11 Final line search alpha, max atom move = 1 1.82644e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73858 | 0.73858 | 0.73858 | 0.0 | 88.52 Neigh | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.12 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.68 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.08 Other | | 0.07158 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 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 : 971661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971661 -408.06483 -408.06483 -61.693913 41.306314 -25.45623 -200.93182 -408.06483 0 971700 -408.065 -408.065 -8.5444676 -12.490747 0.84190895 -13.984565 -408.065 0 971800 -408.065 -408.065 -1.3923716 -1.8618067 -1.1643107 -1.1509972 -408.065 0 971900 -408.065 -408.065 -0.12215532 -0.24914803 -0.0049797461 -0.11233818 -408.065 0 972000 -408.065 -408.065 -0.052094863 -0.070744325 -0.082149992 -0.0033902713 -408.065 0 972100 -408.065 -408.065 -0.00015237621 0.00097913999 -0.00022961522 -0.0012066534 -408.065 0 972198 -408.065 -408.065 -8.4039154e-06 -5.3149815e-05 7.4741254e-05 -4.6803185e-05 -408.065 0 Loop time of 0.609385 on 1 procs for 537 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 = -408.064829066 -408.065004773 -408.065004773 Force two-norm initial, final = 0.184032 1.13279e-07 Force max component initial, final = 0.172245 6.40673e-08 Final line search alpha, max atom move = 1 6.40673e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52535 | 0.52535 | 0.52535 | 0.0 | 86.21 Neigh | 0.017969 | 0.017969 | 0.017969 | 0.0 | 2.95 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 2.80 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.08 Other | | 0.04838 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972198 -408.09306 -408.09306 -117.40945 65.818033 -50.374474 -367.6719 -408.09306 0 972200 -408.0931 -408.0931 -36.755872 -56.316391 -59.373099 5.4218751 -408.0931 0 972300 -408.09364 -408.09364 -2.4128816 1.3451672 -3.8814589 -4.7023529 -408.09364 0 972400 -408.09364 -408.09364 -0.76912415 -1.7564253 -0.1257019 -0.42524526 -408.09364 0 972459 -408.09364 -408.09364 0.00092356348 0.0040765646 0.0023341796 -0.0036400537 -408.09364 0 Loop time of 0.306204 on 1 procs for 261 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 = -408.093061634 -408.0936443 -408.0936443 Force two-norm initial, final = 0.335245 1.34341e-05 Force max component initial, final = 0.31516 3.49371e-06 Final line search alpha, max atom move = 1 3.49371e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25687 | 0.25687 | 0.25687 | 0.0 | 83.89 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 5.19 Comm | 0.0089123 | 0.0089123 | 0.0089123 | 0.0 | 2.91 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.08 Other | | 0.02424 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 972459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972459 -408.13298 -408.13298 -162.52021 97.552512 -70.418357 -514.69479 -408.13298 0 972500 -408.13409 -408.13409 -4.4552557 -0.16326733 -9.4996969 -3.702803 -408.13409 0 972600 -408.13415 -408.13415 0.91995592 0.4724009 -0.72728046 3.0147473 -408.13415 0 972700 -408.13415 -408.13415 0.33410783 0.097458855 0.1799285 0.72493612 -408.13415 0 972800 -408.13415 -408.13415 0.17074077 0.10478155 0.43850387 -0.031063122 -408.13415 0 972900 -408.13415 -408.13415 0.0048173286 -0.016426082 0.0037053487 0.027172719 -408.13415 0 973000 -408.13415 -408.13415 0.00042293025 0.0025339388 -0.00038562976 -0.00087951833 -408.13415 0 973100 -408.13415 -408.13415 0.00018125294 7.8198794e-05 0.00026328486 0.00020227516 -408.13415 0 973200 -408.13415 -408.13415 1.8319343e-08 1.7747746e-06 1.3438649e-06 -3.0636816e-06 -408.13415 0 973228 -408.13415 -408.13415 -6.6975875e-07 1.6967952e-07 -1.5886855e-06 -5.902703e-07 -408.13415 0 Loop time of 0.889661 on 1 procs for 769 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 = -408.132981342 -408.134149526 -408.134149526 Force two-norm initial, final = 0.470388 1.46517e-09 Force max component initial, final = 0.441131 1.36144e-09 Final line search alpha, max atom move = 1 1.36144e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76508 | 0.76508 | 0.76508 | 0.0 | 86.00 Neigh | 0.027463 | 0.027463 | 0.027463 | 0.0 | 3.09 Comm | 0.024967 | 0.024967 | 0.024967 | 0.0 | 2.81 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.07117 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 973228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973228 -408.18451 -408.18451 -206.60737 118.73169 -88.124732 -650.42905 -408.18451 0 973300 -408.18637 -408.18637 -2.2308087 -8.7849445 10.189875 -8.0973568 -408.18637 0 973400 -408.1864 -408.1864 -0.90784979 -2.6154267 0.51469873 -0.62282142 -408.1864 0 973500 -408.1864 -408.1864 -0.24174998 -0.10017376 -0.49650487 -0.12857131 -408.1864 0 973600 -408.1864 -408.1864 0.046271675 0.1424015 0.045683962 -0.049270436 -408.1864 0 973700 -408.1864 -408.1864 -8.8786696e-05 0.0019323226 0.0011524915 -0.0033511742 -408.1864 0 973800 -408.1864 -408.1864 -0.00023062907 -0.00056627596 -0.0001383994 1.2788148e-05 -408.1864 0 973846 -408.1864 -408.1864 0.00025987158 6.2927151e-05 0.00033481077 0.00038187682 -408.1864 0 Loop time of 0.722966 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.184506355 -408.186402204 -408.186402204 Force two-norm initial, final = 0.593835 4.40089e-07 Force max component initial, final = 0.557371 3.27267e-07 Final line search alpha, max atom move = 1 3.27267e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60451 | 0.60451 | 0.60451 | 0.0 | 83.62 Neigh | 0.040766 | 0.040766 | 0.040766 | 0.0 | 5.64 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 2.89 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.05607 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 973846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973846 -408.24661 -408.24661 -244.65823 137.07424 -102.82218 -768.22675 -408.24661 0 973900 -408.24917 -408.24917 -13.809683 38.476365 -66.028146 -13.877269 -408.24917 0 974000 -408.24929 -408.24929 -0.48627475 4.6313381 -2.2433333 -3.846829 -408.24929 0 974100 -408.24929 -408.24929 -0.095636357 -0.64435368 0.050907162 0.30653745 -408.24929 0 974200 -408.24929 -408.24929 1.1653059e-05 6.1851566e-05 -0.00022104091 0.00019414852 -408.24929 0 974300 -408.24929 -408.24929 -5.0671989e-06 0.00012911664 0.00018740642 -0.00033172466 -408.24929 0 974400 -408.24929 -408.24929 -1.6147709e-07 -6.4810221e-08 -2.215786e-07 -1.9804244e-07 -408.24929 0 974470 -408.24929 -408.24929 6.4911795e-09 3.2623147e-08 2.6539714e-09 -1.580358e-08 -408.24929 0 Loop time of 0.6871 on 1 procs for 624 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 = -408.2466078 -408.249286526 -408.249286526 Force two-norm initial, final = 0.700871 3.42905e-11 Force max component initial, final = 0.658176 2.79385e-11 Final line search alpha, max atom move = 1 2.79385e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57956 | 0.57956 | 0.57956 | 0.0 | 84.35 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 5.18 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05167 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 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 : 974470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974470 -408.31684 -408.31684 -269.84085 153.38971 -111.46847 -851.4438 -408.31684 0 974500 -408.32 -408.32 157.18318 159.41816 149.06491 163.06648 -408.32 0 974600 -408.32019 -408.32019 8.3692448 19.094977 1.4632024 4.5495554 -408.32019 0 974700 -408.3202 -408.3202 -1.5931864 -3.3300532 1.4755817 -2.9250877 -408.3202 0 974800 -408.3202 -408.3202 -0.22282164 -0.35727543 0.080260545 -0.39145004 -408.3202 0 974900 -408.3202 -408.3202 -0.0034288447 -0.00040204733 -0.011194106 0.0013096192 -408.3202 0 975000 -408.3202 -408.3202 -2.220481e-05 4.4559217e-05 5.3707346e-05 -0.00016488099 -408.3202 0 975100 -408.3202 -408.3202 2.8145996e-06 2.3072525e-06 1.7673079e-06 4.3692384e-06 -408.3202 0 975200 -408.3202 -408.3202 7.35546e-07 6.7022807e-07 9.1570924e-07 6.207007e-07 -408.3202 0 975292 -408.3202 -408.3202 5.4157791e-09 6.7460149e-09 -2.0950313e-09 1.1596354e-08 -408.3202 0 Loop time of 0.88971 on 1 procs for 822 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 = -408.316837942 -408.320198985 -408.320198985 Force two-norm initial, final = 0.777248 1.64392e-11 Force max component initial, final = 0.729293 9.93397e-12 Final line search alpha, max atom move = 1 9.93397e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75027 | 0.75027 | 0.75027 | 0.0 | 84.33 Neigh | 0.045503 | 0.045503 | 0.045503 | 0.0 | 5.11 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.07 Other | | 0.06782 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975292 -408.39331 -408.39331 -289.02852 152.79398 -117.50385 -902.3757 -408.39331 0 975300 -408.39596 -408.39596 11.5459 57.220491 -55.490269 32.907477 -408.39596 0 975400 -408.39713 -408.39713 2.9051606 1.8176407 -0.15253435 7.0503753 -408.39713 0 975500 -408.39714 -408.39714 0.85320556 0.22690579 2.0231109 0.30959996 -408.39714 0 975600 -408.39714 -408.39714 1.8440846 2.2154732 3.125892 0.19088872 -408.39714 0 975700 -408.39714 -408.39714 -0.027080915 -0.16039421 -0.098020885 0.17717235 -408.39714 0 975800 -408.39714 -408.39714 -0.00050041714 -0.00017740661 -0.00099071471 -0.00033313008 -408.39714 0 975900 -408.39714 -408.39714 -0.00010099583 -0.00026251315 6.1355687e-05 -0.00010183002 -408.39714 0 976000 -408.39714 -408.39714 -2.2406921e-07 -7.1681953e-08 -1.5388177e-07 -4.466439e-07 -408.39714 0 976100 -408.39714 -408.39714 -6.7686166e-10 -5.757584e-10 -2.6842407e-09 1.2294141e-09 -408.39714 0 976142 -408.39714 -408.39714 -2.5959104e-09 2.2955155e-09 2.3009572e-09 -1.2384204e-08 -408.39714 0 Loop time of 0.897413 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.393308269 -408.39713743 -408.39713743 Force two-norm initial, final = 0.822586 1.20086e-11 Force max component initial, final = 0.772713 1.06063e-11 Final line search alpha, max atom move = 1 1.06063e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76631 | 0.76631 | 0.76631 | 0.0 | 85.39 Neigh | 0.036818 | 0.036818 | 0.036818 | 0.0 | 4.10 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 2.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.08 Other | | 0.06821 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 976142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976142 -408.47076 -408.47076 -285.14683 148.46289 -107.4855 -896.4179 -408.47076 0 976200 -408.47448 -408.47448 0.39087046 3.8098764 -9.7530085 7.1157435 -408.47448 0 976300 -408.47461 -408.47461 -0.77520368 0.35958827 -1.7717463 -0.913453 -408.47461 0 976400 -408.47461 -408.47461 0.40536952 0.4011595 0.47028722 0.34466185 -408.47461 0 976500 -408.47461 -408.47461 0.0059486603 -0.076310107 0.44581216 -0.35165607 -408.47461 0 976600 -408.47461 -408.47461 -0.021673002 -0.033403981 -0.0066017588 -0.025013268 -408.47461 0 976700 -408.47461 -408.47461 -0.0003994036 -0.00031243308 -0.00064055588 -0.00024522185 -408.47461 0 976800 -408.47461 -408.47461 -5.6263023e-06 5.5487908e-06 1.0665594e-05 -3.3093292e-05 -408.47461 0 976900 -408.47461 -408.47461 1.4703676e-08 -7.5793317e-07 5.6604878e-07 2.3599542e-07 -408.47461 0 976966 -408.47461 -408.47461 -2.4636333e-10 1.6829167e-09 8.1850796e-10 -3.2405147e-09 -408.47461 0 Loop time of 0.952585 on 1 procs for 824 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 = -408.47076014 -408.474611809 -408.474611809 Force two-norm initial, final = 0.816409 4.72337e-12 Force max component initial, final = 0.767399 2.77458e-12 Final line search alpha, max atom move = 1 2.77458e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81212 | 0.81212 | 0.81212 | 0.0 | 85.25 Neigh | 0.037167 | 0.037167 | 0.037167 | 0.0 | 3.90 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 2.82 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.08 Other | | 0.0755 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 976966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976966 -408.54415 -408.54415 -265.12373 126.19953 -89.823946 -831.74677 -408.54415 0 977000 -408.54724 -408.54724 41.457475 40.498816 133.1066 -49.232996 -408.54724 0 977100 -408.5475 -408.5475 2.5020707 12.167684 -0.69361042 -3.9678616 -408.5475 0 977200 -408.54751 -408.54751 0.19287021 0.76932211 -0.13362177 -0.057089719 -408.54751 0 977300 -408.54751 -408.54751 -0.097466016 -0.092006132 -0.25262646 0.052234543 -408.54751 0 977400 -408.54751 -408.54751 -0.01035685 -0.014842506 -0.014530361 -0.0016976827 -408.54751 0 977472 -408.54751 -408.54751 -0.0046760023 -0.0064898677 -0.0018409465 -0.0056971926 -408.54751 0 Loop time of 0.571564 on 1 procs for 506 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 = -408.544148343 -408.547508494 -408.547508494 Force two-norm initial, final = 0.755616 7.68424e-06 Force max component initial, final = 0.711848 5.55172e-06 Final line search alpha, max atom move = 1 5.55172e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47344 | 0.47344 | 0.47344 | 0.0 | 82.83 Neigh | 0.038197 | 0.038197 | 0.038197 | 0.0 | 6.68 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 2.92 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.08 Other | | 0.04269 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977472 -408.60702 -408.60702 -224.26887 89.286236 -57.574206 -704.51865 -408.60702 0 977500 -408.60915 -408.60915 90.751812 140.38449 121.20171 10.669235 -408.60915 0 977600 -408.60941 -408.60941 2.1942204 -2.0513568 5.6522436 2.9817744 -408.60941 0 977700 -408.60941 -408.60941 2.3366878 4.5164582 1.033181 1.4604242 -408.60941 0 977800 -408.60941 -408.60941 0.13387258 0.16880307 0.12290058 0.10991408 -408.60941 0 977900 -408.60941 -408.60941 -0.027035851 -0.020708269 -0.015477788 -0.044921497 -408.60941 0 978000 -408.60941 -408.60941 -0.0011982654 -0.004861765 0.009117942 -0.0078509732 -408.60941 0 978100 -408.60941 -408.60941 8.2870464e-05 8.1035292e-05 0.00021387649 -4.6300386e-05 -408.60941 0 978113 -408.60941 -408.60941 -3.887475e-05 1.8378786e-05 -2.6000541e-05 -0.00010900249 -408.60941 0 Loop time of 0.712505 on 1 procs for 641 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 = -408.6070187 -408.609414157 -408.609414157 Force two-norm initial, final = 0.636549 1.16295e-07 Force max component initial, final = 0.602818 9.32823e-08 Final line search alpha, max atom move = 1 9.32823e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60357 | 0.60357 | 0.60357 | 0.0 | 84.71 Neigh | 0.033325 | 0.033325 | 0.033325 | 0.0 | 4.68 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 2.86 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.08 Other | | 0.05456 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 978113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978113 -408.65208 -408.65208 -158.86054 36.071441 -18.173998 -494.47906 -408.65208 0 978200 -408.65327 -408.65327 -3.2188749 0.12759816 3.5662114 -13.350434 -408.65327 0 978300 -408.65328 -408.65328 -1.2636382 -0.53682613 -2.2378066 -1.016282 -408.65328 0 978400 -408.65328 -408.65328 -1.0108549 -0.75138276 -1.2759686 -1.0052132 -408.65328 0 978500 -408.65328 -408.65328 0.011917543 0.054338564 -0.084843542 0.066257608 -408.65328 0 978600 -408.65328 -408.65328 0.0028204413 0.0041678325 0.024217148 -0.019923657 -408.65328 0 978617 -408.65328 -408.65328 -6.0002886e-05 -0.0021935123 7.3018207e-06 0.0020062018 -408.65328 0 Loop time of 0.561516 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.652084868 -408.653281063 -408.653281063 Force two-norm initial, final = 0.444161 2.61216e-06 Force max component initial, final = 0.423017 1.87603e-06 Final line search alpha, max atom move = 1 1.87603e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47943 | 0.47943 | 0.47943 | 0.0 | 85.38 Neigh | 0.022302 | 0.022302 | 0.022302 | 0.0 | 3.97 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 2.83 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Other | | 0.04334 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 978617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978617 -408.67338 -408.67338 -73.395661 -20.736328 33.607575 -233.05823 -408.67338 0 978700 -408.67403 -408.67403 -1.0516296 -0.83444983 -1.0987467 -1.2216922 -408.67403 0 978800 -408.67403 -408.67403 0.015081396 -0.085436443 -0.34155535 0.47223598 -408.67403 0 978900 -408.67403 -408.67403 -0.079777126 0.0090742803 0.11974984 -0.3681555 -408.67403 0 979000 -408.67403 -408.67403 0.00056882596 0.16474854 -0.081014391 -0.082027673 -408.67403 0 979100 -408.67403 -408.67403 7.676954e-07 8.5235656e-06 1.4110179e-05 -2.0330658e-05 -408.67403 0 979200 -408.67403 -408.67403 -3.1683455e-08 -1.963796e-07 3.5359959e-08 6.5969275e-08 -408.67403 0 979264 -408.67403 -408.67403 5.0020111e-10 -5.7029543e-09 -1.2493065e-09 8.4528642e-09 -408.67403 0 Loop time of 0.695704 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 = -408.673377647 -408.674031593 -408.674031593 Force two-norm initial, final = 0.21171 2.01704e-11 Force max component initial, final = 0.199351 7.23073e-12 Final line search alpha, max atom move = 1 7.23073e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60679 | 0.60679 | 0.60679 | 0.0 | 87.22 Neigh | 0.014573 | 0.014573 | 0.014573 | 0.0 | 2.09 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.77 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05442 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 979264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979264 -408.67029 -408.67029 11.609979 -94.628772 82.97632 46.48239 -408.67029 0 979300 -408.67031 -408.67031 0.22448887 -1.024453 1.2542362 0.44368345 -408.67031 0 979400 -408.67031 -408.67031 0.20619467 0.070256718 0.35287347 0.19545381 -408.67031 0 979500 -408.67031 -408.67031 0.026023835 0.017821581 0.032674518 0.027575407 -408.67031 0 979592 -408.67031 -408.67031 0.017265418 0.041054383 -0.009472408 0.020214279 -408.67031 0 Loop time of 0.356494 on 1 procs for 328 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 = -408.670294718 -408.670311416 -408.670311416 Force two-norm initial, final = 0.115414 4.06944e-05 Force max component initial, final = 0.0809376 3.51179e-05 Final line search alpha, max atom move = 1 3.51179e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31615 | 0.31615 | 0.31615 | 0.0 | 88.68 Neigh | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.39 Comm | 0.0095928 | 0.0095928 | 0.0095928 | 0.0 | 2.69 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.08 Other | | 0.02901 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979592 -408.64268 -408.64268 99.384995 -153.25023 132.85573 318.54948 -408.64268 0 979593 -408.64268 -408.64268 99.384995 -153.25023 132.85573 318.54948 -408.64268 0 Loop time of 0.0280321 on 1 procs for 1 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.642682951 -408.642682951 -408.642682951 Force two-norm initial, final = 0.333973 0.333973 Force max component initial, final = 0.272463 0.272463 Final line search alpha, max atom move = 7.00039e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023965 | 0.023965 | 0.023965 | 0.0 | 85.49 Neigh | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 3.24 Comm | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.002361 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 979593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979593 -408.59352 -408.59352 278.79141 -358.03015 307.66748 886.73691 -408.59352 0 979600 -408.596 -408.596 67.551744 60.258513 71.872064 70.524654 -408.596 0 979654 -408.59701 -408.59701 -5.0094585 31.514021 -96.55236 50.009963 -408.59701 0 Loop time of 0.104724 on 1 procs for 61 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.593516725 -408.597011461 -408.597011461 Force two-norm initial, final = 0.890603 0.0970833 Force max component initial, final = 0.758448 0.0825773 Final line search alpha, max atom move = 9.44279e-07 7.7976e-08 Iterations, force evaluations = 61 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0755 | 0.0755 | 0.0755 | 0.0 | 72.09 Neigh | 0.018666 | 0.018666 | 0.018666 | 0.0 | 17.82 Comm | 0.0036063 | 0.0036063 | 0.0036063 | 0.0 | 3.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.07 Other | | 0.006863 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979654 -408.53677 -408.53677 217.89921 -191.19187 94.172568 750.71693 -408.53677 0 979700 -408.5391 -408.5391 29.938376 63.50895 -1.4232221 27.729399 -408.5391 0 979800 -408.53934 -408.53934 2.893039 5.2085619 1.8758587 1.5946964 -408.53934 0 979900 -408.53934 -408.53934 1.3901711 3.0841073 1.6419421 -0.55553608 -408.53934 0 980000 -408.53934 -408.53934 0.020797807 -0.33287856 -0.11382355 0.50909552 -408.53934 0 980100 -408.53934 -408.53934 0.0090734861 0.11325924 -0.002268053 -0.08377073 -408.53934 0 980200 -408.53934 -408.53934 0.00056631347 0.00067219657 0.0052855441 -0.0042588003 -408.53934 0 980238 -408.53934 -408.53934 -0.00049205547 -0.00046814243 -0.0015571943 0.00054917035 -408.53934 0 Loop time of 0.657908 on 1 procs for 584 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 = -408.536770114 -408.539341585 -408.539341585 Force two-norm initial, final = 0.692406 1.5035e-06 Force max component initial, final = 0.642248 1.33237e-06 Final line search alpha, max atom move = 1 1.33237e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54047 | 0.54047 | 0.54047 | 0.0 | 82.15 Neigh | 0.048833 | 0.048833 | 0.048833 | 0.0 | 7.42 Comm | 0.019236 | 0.019236 | 0.019236 | 0.0 | 2.92 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Other | | 0.04876 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 980238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980238 -408.47377 -408.47377 245.83001 -230.47928 195.46153 772.50779 -408.47377 0 980300 -408.47636 -408.47636 48.342994 26.031204 99.604503 19.393273 -408.47636 0 980400 -408.47642 -408.47642 2.7845549 1.6003551 2.9455109 3.8077988 -408.47642 0 980500 -408.47642 -408.47642 1.373396 1.573662 0.80111718 1.7454088 -408.47642 0 980600 -408.47642 -408.47642 -0.0025626783 -0.57794151 0.79016726 -0.21991378 -408.47642 0 980700 -408.47642 -408.47642 -0.00094532457 -0.0037040756 -0.016308134 0.017176236 -408.47642 0 980800 -408.47642 -408.47642 -8.7560159e-05 0.0008467124 0.00019385996 -0.0013032528 -408.47642 0 980900 -408.47642 -408.47642 -3.4324933e-07 -2.8357136e-06 -3.3474312e-06 5.1533968e-06 -408.47642 0 981000 -408.47642 -408.47642 1.6951262e-09 3.9792208e-08 1.3761479e-08 -4.8468308e-08 -408.47642 0 981013 -408.47642 -408.47642 -1.9409468e-09 -7.8950893e-09 -1.8578999e-08 2.0651248e-08 -408.47642 0 Loop time of 0.835976 on 1 procs for 775 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 = -408.473768499 -408.476420565 -408.476420565 Force two-norm initial, final = 0.738094 3.7593e-11 Force max component initial, final = 0.661007 1.7668e-11 Final line search alpha, max atom move = 1 1.7668e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7202 | 0.7202 | 0.7202 | 0.0 | 86.15 Neigh | 0.025573 | 0.025573 | 0.025573 | 0.0 | 3.06 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.06599 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 981013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981013 -408.41163 -408.41163 245.61722 -224.99563 184.12847 777.71882 -408.41163 0 981015 -408.41175 -408.41175 -29.007931 -328.69562 -44.707899 286.37973 -408.41175 0 Loop time of 0.0239251 on 1 procs for 2 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.411626368 -408.411750143 -408.411750143 Force two-norm initial, final = 0.738742 0.425359 Force max component initial, final = 0.665602 0.281382 Final line search alpha, max atom move = 6.77849e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019639 | 0.019639 | 0.019639 | 0.0 | 82.09 Neigh | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 7.82 Comm | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.001685 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 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 : 981015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981015 -408.34637 -408.34637 220.32311 -548.91958 136.99033 1072.8986 -408.34637 0 981100 -408.35612 -408.35612 5.5455572 24.129238 -24.38257 16.890004 -408.35612 0 981200 -408.35618 -408.35618 -2.0366124 -2.840657 4.162201 -7.4313812 -408.35618 0 981300 -408.35619 -408.35619 0.30493759 0.64430883 0.61474689 -0.34424295 -408.35619 0 981400 -408.35619 -408.35619 0.10639455 0.25142454 0.1649105 -0.097151382 -408.35619 0 981435 -408.35619 -408.35619 -0.0030647138 -0.0085605434 -0.010448905 0.0098153072 -408.35619 0 Loop time of 0.505751 on 1 procs for 420 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 = -408.346368301 -408.356186673 -408.356186673 Force two-norm initial, final = 1.11364 2.0333e-05 Force max component initial, final = 0.918408 8.94518e-06 Final line search alpha, max atom move = 1 8.94518e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40082 | 0.40082 | 0.40082 | 0.0 | 79.25 Neigh | 0.051581 | 0.051581 | 0.051581 | 0.0 | 10.20 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.07 Other | | 0.03709 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 981435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981435 -408.3047 -408.3047 201.78951 -167.59749 142.27642 630.68959 -408.3047 0 981500 -408.30636 -408.30636 -14.522169 -17.704367 -22.188905 -3.6732357 -408.30636 0 981600 -408.30641 -408.30641 -5.7167996 -4.8016581 -10.878252 -1.4704884 -408.30641 0 981700 -408.30641 -408.30641 -1.2226456 -1.4982034 -0.42779486 -1.7419386 -408.30641 0 981800 -408.30641 -408.30641 -0.1078757 -0.21131493 0.093514696 -0.20582688 -408.30641 0 981900 -408.30641 -408.30641 -0.00053468695 0.0010264832 -0.0004466787 -0.0021838653 -408.30641 0 982000 -408.30641 -408.30641 0.00029938412 0.0003937118 0.00067717168 -0.00017273113 -408.30641 0 982017 -408.30641 -408.30641 -7.1214987e-05 -9.0664454e-05 -3.6989184e-05 -8.5991322e-05 -408.30641 0 Loop time of 0.621709 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.304704914 -408.306408765 -408.306408765 Force two-norm initial, final = 0.594112 1.13749e-07 Force max component initial, final = 0.539994 7.76524e-08 Final line search alpha, max atom move = 1 7.76524e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52461 | 0.52461 | 0.52461 | 0.0 | 84.38 Neigh | 0.031236 | 0.031236 | 0.031236 | 0.0 | 5.02 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 2.92 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.04711 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 982017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982017 -408.26582 -408.26582 160.74947 -134.07075 111.8709 504.44825 -408.26582 0 982100 -408.26687 -408.26687 -8.5083162 -24.380503 19.815265 -20.959711 -408.26687 0 982200 -408.2669 -408.2669 0.49538553 -0.2461976 0.92904835 0.80330583 -408.2669 0 982300 -408.2669 -408.2669 0.44978564 0.74554247 0.27250059 0.33131385 -408.2669 0 982400 -408.2669 -408.2669 -0.33652165 -0.17406472 -0.33000258 -0.50549766 -408.2669 0 982500 -408.2669 -408.2669 0.013187245 -0.001744286 0.032949607 0.0083564127 -408.2669 0 982600 -408.2669 -408.2669 0.01524907 0.024265409 -0.0032149537 0.024696755 -408.2669 0 982633 -408.2669 -408.2669 -0.0094674571 -0.011693747 -0.0023806292 -0.014327995 -408.2669 0 Loop time of 0.646341 on 1 procs for 616 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 = -408.265816082 -408.266903814 -408.266903814 Force two-norm initial, final = 0.474695 1.68785e-05 Force max component initial, final = 0.431985 1.2269e-05 Final line search alpha, max atom move = 1 1.2269e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55694 | 0.55694 | 0.55694 | 0.0 | 86.17 Neigh | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.22 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.04986 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 982633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982633 -408.23881 -408.23881 111.17082 -94.30648 78.69598 349.12295 -408.23881 0 982700 -408.23934 -408.23934 -6.2885436 -0.94266506 -8.2603648 -9.6626008 -408.23934 0 982763 -408.23935 -408.23935 4.3706122 4.607344 5.1672405 3.337252 -408.23935 0 Loop time of 0.15985 on 1 procs for 130 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.23881104 -408.239351675 -408.239351675 Force two-norm initial, final = 0.329589 0.00682879 Force max component initial, final = 0.299016 0.00442595 Final line search alpha, max atom move = 0.000244141 1.08055e-06 Iterations, force evaluations = 130 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12646 | 0.12646 | 0.12646 | 0.0 | 79.11 Neigh | 0.017312 | 0.017312 | 0.017312 | 0.0 | 10.83 Comm | 0.0049026 | 0.0049026 | 0.0049026 | 0.0 | 3.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.07 Other | | 0.01103 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 982763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982763 -408.22341 -408.22341 68.380997 -48.873365 48.068276 205.94808 -408.22341 0 982800 -408.22358 -408.22358 23.435022 20.30659 24.681619 25.316856 -408.22358 0 982900 -408.2236 -408.2236 0.18236229 0.9290281 0.49947647 -0.88141769 -408.2236 0 983000 -408.2236 -408.2236 -0.016642866 -0.98322252 -0.09227942 1.0255733 -408.2236 0 983100 -408.2236 -408.2236 -0.050227749 0.052276282 0.45183205 -0.65479158 -408.2236 0 983200 -408.2236 -408.2236 -0.021570325 -0.043191179 -0.050046352 0.028526555 -408.2236 0 983300 -408.2236 -408.2236 -0.011474536 -0.015334126 -0.013687993 -0.0054014896 -408.2236 0 983400 -408.2236 -408.2236 -0.00082384818 -0.00084217427 -0.0025165649 0.00088719462 -408.2236 0 983500 -408.2236 -408.2236 0.00014430995 0.00098262972 0.00055924903 -0.0011089489 -408.2236 0 983600 -408.2236 -408.2236 -1.313816e-08 -3.3939553e-07 4.1893922e-07 -1.1895817e-07 -408.2236 0 983700 -408.2236 -408.2236 2.9000081e-09 -5.4011196e-09 -1.6186003e-08 3.0287147e-08 -408.2236 0 983726 -408.2236 -408.2236 3.790033e-09 7.5845996e-09 4.4902284e-09 -7.0472894e-10 -408.2236 0 Loop time of 0.993796 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.223411824 -408.223596739 -408.223596739 Force two-norm initial, final = 0.19276 1.01162e-11 Force max component initial, final = 0.176408 6.49739e-12 Final line search alpha, max atom move = 1 6.49739e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87733 | 0.87733 | 0.87733 | 0.0 | 88.28 Neigh | 0.011106 | 0.011106 | 0.011106 | 0.0 | 1.12 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 2.68 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.07774 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983726 -408.2202 -408.2202 14.100889 -9.8737728 9.5410282 42.635411 -408.2202 0 983800 -408.22021 -408.22021 -0.094664463 0.85025145 -1.2636541 0.12940929 -408.22021 0 983900 -408.22021 -408.22021 -0.03206249 -0.24004548 0.11628806 0.027569946 -408.22021 0 984000 -408.22021 -408.22021 -0.021298817 0.083592803 -0.03796277 -0.10952648 -408.22021 0 984100 -408.22021 -408.22021 -0.0013489958 0.020620218 -0.017694741 -0.0069724646 -408.22021 0 984200 -408.22021 -408.22021 -1.1222951e-06 2.3620089e-07 -1.5984296e-06 -2.0046565e-06 -408.22021 0 984296 -408.22021 -408.22021 -5.6498775e-09 1.6910423e-08 -8.4403287e-11 -3.3775652e-08 -408.22021 0 Loop time of 0.575048 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.220198637 -408.220206575 -408.220206575 Force two-norm initial, final = 0.0398462 3.3103e-11 Force max component initial, final = 0.0365224 2.89328e-11 Final line search alpha, max atom move = 1 2.89328e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51208 | 0.51208 | 0.51208 | 0.0 | 89.05 Neigh | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.16 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.65 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.04615 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 984296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984296 -408.22918 -408.22918 -35.428954 33.152725 -23.311378 -116.12821 -408.22918 0 984300 -408.2292 -408.2292 -122.40778 -182.00026 -46.797626 -138.42547 -408.2292 0 984400 -408.22924 -408.22924 -1.3125273 -4.1911254 -0.2643875 0.51793112 -408.22924 0 984500 -408.22924 -408.22924 -0.37986551 -0.59645429 -0.69205126 0.14890903 -408.22924 0 984600 -408.22924 -408.22924 -0.11242295 0.051441763 -0.24299309 -0.14571753 -408.22924 0 984700 -408.22924 -408.22924 0.0015669347 0.0032763577 -0.005516664 0.0069411104 -408.22924 0 984702 -408.22924 -408.22924 0.0076375706 0.0034816275 0.018813746 0.0006173379 -408.22924 0 Loop time of 0.472269 on 1 procs for 406 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 = -408.229181572 -408.229240606 -408.229240606 Force two-norm initial, final = 0.109295 1.82019e-05 Force max component initial, final = 0.0994792 1.61161e-05 Final line search alpha, max atom move = 1 1.61161e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40995 | 0.40995 | 0.40995 | 0.0 | 86.80 Neigh | 0.010006 | 0.010006 | 0.010006 | 0.0 | 2.12 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 2.77 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.09 Other | | 0.03872 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 984702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984702 -408.251 -408.251 -88.292381 66.830862 -58.366774 -273.34123 -408.251 0 984800 -408.25133 -408.25133 1.712014 2.3146958 0.95312769 1.8682185 -408.25133 0 984900 -408.25133 -408.25133 -0.32420016 -0.30241214 -0.51986201 -0.15032633 -408.25133 0 984956 -408.25133 -408.25133 0.0043111972 -0.026390899 -0.094283648 0.13360814 -408.25133 0 Loop time of 0.29574 on 1 procs for 254 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 = -408.251000645 -408.251327927 -408.251327927 Force two-norm initial, final = 0.255372 0.000146746 Force max component initial, final = 0.234145 0.000114453 Final line search alpha, max atom move = 1 0.000114453 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24505 | 0.24505 | 0.24505 | 0.0 | 82.86 Neigh | 0.019858 | 0.019858 | 0.019858 | 0.0 | 6.71 Comm | 0.008657 | 0.008657 | 0.008657 | 0.0 | 2.93 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.08 Other | | 0.02191 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 984956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984956 -408.28412 -408.28412 -131.27591 108.78283 -90.104602 -412.50596 -408.28412 0 985000 -408.28485 -408.28485 -23.99014 -38.636702 -9.3714793 -23.96224 -408.28485 0 985100 -408.28489 -408.28489 0.46224934 0.58819909 -0.10190745 0.90045638 -408.28489 0 985200 -408.28489 -408.28489 -0.053649254 -0.2522683 0.08921952 0.0021010215 -408.28489 0 985300 -408.28489 -408.28489 -0.025040284 -0.030067921 -0.021001748 -0.024051181 -408.28489 0 985400 -408.28489 -408.28489 -0.0052773614 -0.010802238 0.0022853032 -0.0073151495 -408.28489 0 985500 -408.28489 -408.28489 -4.4424942e-07 3.5690232e-06 -6.5546282e-06 1.6528568e-06 -408.28489 0 985573 -408.28489 -408.28489 8.775497e-08 1.4494128e-06 -4.8883685e-07 -6.97311e-07 -408.28489 0 Loop time of 0.699099 on 1 procs for 617 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 = -408.284122662 -408.28488781 -408.28488781 Force two-norm initial, final = 0.387604 1.71097e-09 Force max component initial, final = 0.353324 1.24119e-09 Final line search alpha, max atom move = 1 1.24119e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59532 | 0.59532 | 0.59532 | 0.0 | 85.15 Neigh | 0.026349 | 0.026349 | 0.026349 | 0.0 | 3.77 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 2.88 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.05663 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 985573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985573 -408.32819 -408.32819 -172.57578 141.72991 -120.84874 -538.60853 -408.32819 0 985600 -408.32938 -408.32938 -18.903931 15.636698 -34.820414 -37.528077 -408.32938 0 985700 -408.32951 -408.32951 11.315197 41.899596 1.4925384 -9.4465436 -408.32951 0 985800 -408.32951 -408.32951 -0.74275174 -1.5284601 -0.96994811 0.27015296 -408.32951 0 985900 -408.32951 -408.32951 0.009650273 -0.038563878 0.034195417 0.03331928 -408.32951 0 986000 -408.32951 -408.32951 9.4084811e-06 1.1368653e-05 -1.5440645e-05 3.2297436e-05 -408.32951 0 986100 -408.32951 -408.32951 3.6787836e-08 3.869532e-08 3.3125984e-08 3.8542203e-08 -408.32951 0 986151 -408.32951 -408.32951 7.8205905e-09 1.5158623e-08 9.9622006e-09 -1.659052e-09 -408.32951 0 Loop time of 0.73153 on 1 procs for 578 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 = -408.328190663 -408.329514748 -408.329514748 Force two-norm initial, final = 0.506694 2.74377e-11 Force max component initial, final = 0.461276 1.29783e-11 Final line search alpha, max atom move = 1 1.29783e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60479 | 0.60479 | 0.60479 | 0.0 | 82.67 Neigh | 0.044122 | 0.044122 | 0.044122 | 0.0 | 6.03 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 2.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.08 Other | | 0.06005 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 986151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986151 -408.38131 -408.38131 -203.97144 172.91378 -145.07902 -639.74906 -408.38131 0 986200 -408.38351 -408.38351 8.0376444 -13.685295 2.6041452 35.194083 -408.38351 0 986300 -408.3836 -408.3836 7.0574282 10.151689 -2.1290175 13.149613 -408.3836 0 986400 -408.3836 -408.3836 -1.3220782 -0.71307163 -1.7228659 -1.530297 -408.3836 0 986500 -408.3836 -408.3836 -1.3588894 -2.0848262 -1.203679 -0.78816312 -408.3836 0 986600 -408.3836 -408.3836 -0.011174371 -0.11876059 -0.025591743 0.11082922 -408.3836 0 986700 -408.3836 -408.3836 0.0047354066 -0.020659811 0.033955357 0.00091067438 -408.3836 0 986800 -408.3836 -408.3836 -0.00027954386 -0.00024570537 -0.00020950753 -0.00038341867 -408.3836 0 986900 -408.3836 -408.3836 -1.5467112e-08 2.4748734e-08 -7.3406251e-08 2.2561807e-09 -408.3836 0 986986 -408.3836 -408.3836 -4.8869906e-09 -6.8129088e-09 3.8197103e-10 -8.2300341e-09 -408.3836 0 Loop time of 0.966867 on 1 procs for 835 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 = -408.381310725 -408.383600573 -408.383600573 Force two-norm initial, final = 0.603233 9.33966e-12 Force max component initial, final = 0.547804 7.04793e-12 Final line search alpha, max atom move = 1 7.04793e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80766 | 0.80766 | 0.80766 | 0.0 | 83.53 Neigh | 0.054824 | 0.054824 | 0.054824 | 0.0 | 5.67 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 2.93 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.07516 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 986986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986986 -408.44141 -408.44141 -224.48723 196.73372 -162.7352 -707.4602 -408.44141 0 986988 -408.44173 -408.44173 220.2958 370.59166 203.75836 86.537383 -408.44173 0 Loop time of 0.0211809 on 1 procs for 2 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.441413672 -408.441734181 -408.441734181 Force two-norm initial, final = 0.668901 0.411084 Force max component initial, final = 0.605665 0.317137 Final line search alpha, max atom move = 5.09462e-08 1.61569e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018132 | 0.018132 | 0.018132 | 0.0 | 85.61 Neigh | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 4.38 Comm | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001514 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 986988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986988 -408.4978 -408.4978 2.2066601 565.36157 40.041969 -598.78356 -408.4978 0 986994 -408.50435 -408.50435 12.691973 169.08886 -88.382386 -42.630559 -408.50435 0 Loop time of 0.0270779 on 1 procs for 6 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.497799472 -408.504352045 -408.504352045 Force two-norm initial, final = 0.790246 0.205062 Force max component initial, final = 0.512463 0.144665 Final line search alpha, max atom move = 2.67208e-07 3.86556e-08 Iterations, force evaluations = 6 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022139 | 0.022139 | 0.022139 | 0.0 | 81.76 Neigh | 0.0021093 | 0.0021093 | 0.0021093 | 0.0 | 7.79 Comm | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.002006 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986994 -408.56041 -408.56041 -202.92848 369.08114 -261.60742 -716.25916 -408.56041 0 987000 -408.5647 -408.5647 250.37366 322.86601 92.240359 336.01461 -408.5647 0 987100 -408.56886 -408.56886 -41.574272 -34.054245 -152.10798 61.439413 -408.56886 0 987200 -408.56899 -408.56899 -3.1144059 -3.2969883 -1.2525845 -4.7936447 -408.56899 0 987300 -408.56899 -408.56899 0.10762538 0.85180123 -0.62420456 0.095279462 -408.56899 0 987400 -408.56899 -408.56899 -0.26168869 -0.17222267 -0.28307706 -0.32976635 -408.56899 0 987500 -408.56899 -408.56899 0.0057111714 0.0023235682 0.0064569926 0.0083529534 -408.56899 0 987600 -408.56899 -408.56899 -0.0029130736 -0.0029323047 -0.001954479 -0.0038524371 -408.56899 0 987700 -408.56899 -408.56899 0.00023356681 0.00022601791 0.00021377635 0.00026090619 -408.56899 0 987780 -408.56899 -408.56899 3.869554e-09 3.7952728e-09 5.0834827e-09 2.7299065e-09 -408.56899 0 Loop time of 0.937135 on 1 procs for 786 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 = -408.560413067 -408.568990575 -408.568990575 Force two-norm initial, final = 0.759426 7.23483e-12 Force max component initial, final = 0.612954 4.35038e-12 Final line search alpha, max atom move = 1 4.35038e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78598 | 0.78598 | 0.78598 | 0.0 | 83.87 Neigh | 0.047822 | 0.047822 | 0.047822 | 0.0 | 5.10 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 2.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.07504 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 987780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987780 -408.61997 -408.61997 -189.88316 199.55546 -171.22852 -597.97641 -408.61997 0 987800 -408.62152 -408.62152 51.437085 -61.596005 76.033264 139.87399 -408.62152 0 987900 -408.62173 -408.62173 2.9269195 -1.8600123 9.0876323 1.5531385 -408.62173 0 988000 -408.62174 -408.62174 0.46466232 0.63874181 1.1272078 -0.37196267 -408.62174 0 988100 -408.62174 -408.62174 0.021930246 0.31329194 0.058619636 -0.30612084 -408.62174 0 988200 -408.62174 -408.62174 0.036597985 0.045828084 0.22437592 -0.16041005 -408.62174 0 988218 -408.62174 -408.62174 -0.016365469 -0.01593889 -0.014448523 -0.018708994 -408.62174 0 Loop time of 0.502314 on 1 procs for 438 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 = -408.61997032 -408.621740492 -408.621740492 Force two-norm initial, final = 0.580621 2.71391e-05 Force max component initial, final = 0.51162 1.60093e-05 Final line search alpha, max atom move = 1 1.60093e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41508 | 0.41508 | 0.41508 | 0.0 | 82.63 Neigh | 0.034166 | 0.034166 | 0.034166 | 0.0 | 6.80 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.94 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.08 Other | | 0.0378 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 988218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988218 -408.65846 -408.65846 -134.78756 169.35021 -147.23982 -426.47306 -408.65846 0 988300 -408.65936 -408.65936 -2.3988173 -9.2037652 -0.60916091 2.6164742 -408.65936 0 988400 -408.65937 -408.65937 -0.098449383 0.74747446 -0.014498065 -1.0283245 -408.65937 0 988500 -408.65937 -408.65937 0.053406279 -0.0059493397 -0.11221803 0.27838621 -408.65937 0 988600 -408.65937 -408.65937 0.052816241 0.019841701 0.068138989 0.070468032 -408.65937 0 988700 -408.65937 -408.65937 -0.021279573 -0.027147487 0.0068427881 -0.04353402 -408.65937 0 988800 -408.65937 -408.65937 -0.0012035867 -0.0012739545 -0.0010345424 -0.0013022631 -408.65937 0 988900 -408.65937 -408.65937 -7.6855378e-05 -9.6730717e-05 -8.8720867e-05 -4.5114549e-05 -408.65937 0 989000 -408.65937 -408.65937 7.9405569e-08 5.1411971e-08 1.375368e-07 4.9267933e-08 -408.65937 0 989100 -408.65937 -408.65937 1.2352485e-09 -1.0153019e-08 6.619268e-09 7.2394964e-09 -408.65937 0 989120 -408.65937 -408.65937 -9.3086027e-09 -1.5776882e-09 -1.2292902e-08 -1.4055218e-08 -408.65937 0 Loop time of 0.994479 on 1 procs for 902 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 = -408.658457957 -408.659370399 -408.659370399 Force two-norm initial, final = 0.4275 1.73372e-11 Force max component initial, final = 0.364825 1.20247e-11 Final line search alpha, max atom move = 1 1.20247e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85502 | 0.85502 | 0.85502 | 0.0 | 85.98 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 3.00 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 2.90 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.08 Other | | 0.07978 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 989120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989120 -408.6756 -408.6756 -57.971487 124.40429 -108.54901 -189.76974 -408.6756 0 989200 -408.67579 -408.67579 -4.371461 -6.9632361 -1.4042786 -4.7468682 -408.67579 0 989300 -408.67579 -408.67579 0.18525011 0.41068922 -0.1720856 0.31714671 -408.67579 0 989400 -408.67579 -408.67579 0.24704443 0.015381396 0.42771443 0.29803748 -408.67579 0 989500 -408.67579 -408.67579 -0.066675671 -0.039515938 -0.088666507 -0.071844567 -408.67579 0 989600 -408.67579 -408.67579 0.0010766566 0.0011787878 0.001159563 0.00089161891 -408.67579 0 989618 -408.67579 -408.67579 -6.1715896e-05 0.00081829086 0.00024774232 -0.0012511809 -408.67579 0 Loop time of 0.53456 on 1 procs for 498 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675598113 -408.675786826 -408.675786826 Force two-norm initial, final = 0.221077 1.37493e-06 Force max component initial, final = 0.16232 1.07025e-06 Final line search alpha, max atom move = 1 1.07025e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45688 | 0.45688 | 0.45688 | 0.0 | 85.47 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 3.63 Comm | 0.015431 | 0.015431 | 0.015431 | 0.0 | 2.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.08 Other | | 0.0423 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 989618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989618 -408.6679 -408.6679 29.517173 61.886991 -62.250971 88.915499 -408.6679 0 989700 -408.66794 -408.66794 -0.080379543 -0.11871052 0.069229922 -0.19165803 -408.66794 0 989800 -408.66794 -408.66794 -0.0077034842 -0.010741175 -0.0023326304 -0.010036647 -408.66794 0 989900 -408.66794 -408.66794 1.6237609e-06 -8.3707185e-06 1.3320548e-05 -7.8546913e-08 -408.66794 0 990000 -408.66794 -408.66794 -2.3910617e-07 -8.3756578e-08 -6.9593242e-09 -6.2660262e-07 -408.66794 0 990100 -408.66794 -408.66794 1.0150683e-08 2.6232005e-08 -1.7873737e-08 2.209378e-08 -408.66794 0 990114 -408.66794 -408.66794 -9.3723039e-09 -1.4644686e-08 -1.2547598e-09 -1.2217465e-08 -408.66794 0 Loop time of 0.50317 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.667903523 -408.667942712 -408.667942712 Force two-norm initial, final = 0.109416 1.64157e-11 Force max component initial, final = 0.0760505 1.25256e-11 Final line search alpha, max atom move = 1 1.25256e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44139 | 0.44139 | 0.44139 | 0.0 | 87.72 Neigh | 0.0074685 | 0.0074685 | 0.0074685 | 0.0 | 1.48 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 2.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.09 Other | | 0.03984 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 990114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990114 -408.63522 -408.63522 119.37091 -8.5116441 -9.6144072 376.23879 -408.63522 0 990200 -408.63588 -408.63588 -2.0917163 -1.8684966 -4.1563009 -0.25035136 -408.63588 0 990300 -408.63588 -408.63588 2.1340746 0.54999739 3.3624533 2.4897732 -408.63588 0 990400 -408.63588 -408.63588 0.090884801 -0.0079412177 0.17082469 0.10977093 -408.63588 0 990500 -408.63588 -408.63588 -0.00068072742 -0.018327566 0.016047987 0.00023739733 -408.63588 0 990600 -408.63588 -408.63588 -4.4823614e-05 -1.8120793e-05 3.9535158e-06 -0.00012030356 -408.63588 0 990671 -408.63588 -408.63588 1.6311514e-07 -1.9251918e-07 -1.4190186e-07 8.2376645e-07 -408.63588 0 Loop time of 0.575559 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.635224028 -408.635882239 -408.635882239 Force two-norm initial, final = 0.337205 7.378e-10 Force max component initial, final = 0.321809 7.04531e-10 Final line search alpha, max atom move = 1 7.04531e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49763 | 0.49763 | 0.49763 | 0.0 | 86.46 Neigh | 0.015692 | 0.015692 | 0.015692 | 0.0 | 2.73 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.83 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.04534 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990671 -408.58057 -408.58057 204.23615 -68.039141 43.692173 637.05541 -408.58057 0 990700 -408.58224 -408.58224 -7.3358325 -3.4004124 21.768417 -40.375502 -408.58224 0 990800 -408.58241 -408.58241 -4.9983295 -7.8760365 -4.5912787 -2.5276733 -408.58241 0 990900 -408.58241 -408.58241 -0.16027949 -0.25089805 -0.14921242 -0.080728006 -408.58241 0 991000 -408.58241 -408.58241 -0.015715959 -0.01261134 -0.024220925 -0.010315613 -408.58241 0 991100 -408.58241 -408.58241 7.9684543e-05 0.0001445137 8.3722323e-05 1.0817609e-05 -408.58241 0 991200 -408.58241 -408.58241 2.946422e-07 3.2123712e-07 2.7853363e-07 2.8415586e-07 -408.58241 0 991228 -408.58241 -408.58241 -5.8369221e-09 -1.5139966e-08 6.5169284e-09 -8.8877284e-09 -408.58241 0 Loop time of 0.588988 on 1 procs for 557 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 = -408.580573281 -408.582412625 -408.582412625 Force two-norm initial, final = 0.574548 4.41526e-11 Force max component initial, final = 0.544945 1.29551e-11 Final line search alpha, max atom move = 1 1.29551e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49178 | 0.49178 | 0.49178 | 0.0 | 83.50 Neigh | 0.035153 | 0.035153 | 0.035153 | 0.0 | 5.97 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.95 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.04411 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991228 -408.51093 -408.51093 266.48245 -119.88846 80.443953 838.89185 -408.51093 0 991300 -408.51394 -408.51394 -8.6856756 -27.015872 -17.925189 18.884035 -408.51394 0 991400 -408.51401 -408.51401 0.65824363 2.2876455 0.60070371 -0.91361831 -408.51401 0 991500 -408.51401 -408.51401 0.28436338 0.2764065 0.45412415 0.12255949 -408.51401 0 991600 -408.51401 -408.51401 -0.48273488 0.023755544 0.73053034 -2.2024905 -408.51401 0 991688 -408.51401 -408.51401 -0.00078613 -0.01443553 0.015614012 -0.0035368714 -408.51401 0 Loop time of 0.49568 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.510926337 -408.514008011 -408.514008011 Force two-norm initial, final = 0.760432 2.68696e-05 Force max component initial, final = 0.717715 1.33608e-05 Final line search alpha, max atom move = 1 1.33608e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41524 | 0.41524 | 0.41524 | 0.0 | 83.77 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 5.51 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 2.94 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.03801 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 991688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991688 -408.43392 -408.43392 301.7491 -152.13504 107.55076 949.83156 -408.43392 0 991700 -408.43713 -408.43713 1.8815433 42.126453 -8.0560165 -28.425806 -408.43713 0 991800 -408.43782 -408.43782 5.141667 13.06199 5.2267265 -2.8637159 -408.43782 0 991900 -408.43783 -408.43783 0.23297611 -1.8740254 0.66084882 1.9121049 -408.43783 0 992000 -408.43783 -408.43783 -0.12313184 -0.12646036 -0.11284165 -0.1300935 -408.43783 0 992100 -408.43783 -408.43783 -0.019954088 0.12536946 0.028218746 -0.21345047 -408.43783 0 992166 -408.43783 -408.43783 -0.001013334 -0.0029998442 2.3801997e-05 -6.3959654e-05 -408.43783 0 Loop time of 0.515317 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.433921319 -408.43782771 -408.43782771 Force two-norm initial, final = 0.864481 3.96986e-06 Force max component initial, final = 0.812805 2.56834e-06 Final line search alpha, max atom move = 1 2.56834e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42579 | 0.42579 | 0.42579 | 0.0 | 82.63 Neigh | 0.034899 | 0.034899 | 0.034899 | 0.0 | 6.77 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.99 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.03871 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 992166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992166 -408.35615 -408.35615 311.56627 -174.19073 121.31217 987.57738 -408.35615 0 992200 -408.36004 -408.36004 -58.296244 -50.393743 -10.965766 -113.52922 -408.36004 0 992300 -408.36029 -408.36029 -0.54307717 -0.35659268 -0.36641135 -0.90622748 -408.36029 0 992400 -408.3603 -408.3603 -0.39232944 -1.3381166 -0.12593915 0.28706743 -408.3603 0 992500 -408.3603 -408.3603 -0.25271476 -0.72094469 -0.64447593 0.60727635 -408.3603 0 992600 -408.3603 -408.3603 0.055221308 0.10091458 0.11470776 -0.049958413 -408.3603 0 992700 -408.3603 -408.3603 0.017351747 0.024234276 0.038609996 -0.010789031 -408.3603 0 992800 -408.3603 -408.3603 0.00011089326 0.00013432882 0.0001412383 5.7112674e-05 -408.3603 0 992900 -408.3603 -408.3603 7.4361107e-06 7.1050386e-06 6.7567808e-06 8.4465126e-06 -408.3603 0 992964 -408.3603 -408.3603 3.2393895e-11 3.2164821e-09 9.454521e-10 -4.0647525e-09 -408.3603 0 Loop time of 0.874326 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.35614555 -408.360298689 -408.360298689 Force two-norm initial, final = 0.901509 8.0639e-12 Force max component initial, final = 0.84532 3.47868e-12 Final line search alpha, max atom move = 1 3.47868e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74631 | 0.74631 | 0.74631 | 0.0 | 85.36 Neigh | 0.033644 | 0.033644 | 0.033644 | 0.0 | 3.85 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 2.84 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.06863 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 992964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992964 -408.39938 -408.39938 -153.36961 -45.045056 64.01203 -479.0758 -408.39938 0 993000 -408.40038 -408.40038 -6.7590691 -13.219096 -20.410182 13.352071 -408.40038 0 993100 -408.40044 -408.40044 -0.70945606 -0.67767264 -0.63033827 -0.82035728 -408.40044 0 993200 -408.40044 -408.40044 -0.14042634 -0.46195607 0.17433044 -0.13365339 -408.40044 0 993300 -408.40044 -408.40044 -0.059482075 0.035409673 -0.1787397 -0.035116194 -408.40044 0 993337 -408.40044 -408.40044 -0.0028736456 -0.047014369 -0.014000458 0.05239389 -408.40044 0 Loop time of 0.409609 on 1 procs for 373 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 = -408.39938053 -408.400435303 -408.400435303 Force two-norm initial, final = 0.433273 7.98682e-05 Force max component initial, final = 0.410177 4.48624e-05 Final line search alpha, max atom move = 1 4.48624e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34784 | 0.34784 | 0.34784 | 0.0 | 84.92 Neigh | 0.017799 | 0.017799 | 0.017799 | 0.0 | 4.35 Comm | 0.011628 | 0.011628 | 0.011628 | 0.0 | 2.84 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.08 Other | | 0.03196 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993337 -408.32515 -408.32515 290.07318 -187.42784 141.51626 916.13112 -408.32515 0 993400 -408.32864 -408.32864 3.6576149 3.3265675 9.788817 -2.1425399 -408.32864 0 993426 -408.32868 -408.32868 67.783486 53.82224 134.87806 14.650156 -408.32868 0 Loop time of 0.146104 on 1 procs for 89 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.325151958 -408.328675474 -408.328675474 Force two-norm initial, final = 0.843178 0.125277 Force max component initial, final = 0.784265 0.115487 Final line search alpha, max atom move = 3.95925e-07 4.57242e-08 Iterations, force evaluations = 89 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10179 | 0.10179 | 0.10179 | 0.0 | 69.67 Neigh | 0.029233 | 0.029233 | 0.029233 | 0.0 | 20.01 Comm | 0.0054107 | 0.0054107 | 0.0054107 | 0.0 | 3.70 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.07 Other | | 0.009547 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993426 -408.25931 -408.25931 340.17194 -124.55582 268.11832 876.95331 -408.25931 0 993500 -408.26244 -408.26244 1.325136 26.591034 -8.0676849 -14.547941 -408.26244 0 993600 -408.26253 -408.26253 -3.1622155 -5.4798167 -4.5078511 0.50102128 -408.26253 0 993700 -408.26254 -408.26254 -0.93457035 -0.98756197 -1.7885744 -0.027574701 -408.26254 0 993800 -408.26254 -408.26254 -0.57607109 -0.68178266 -0.58413756 -0.46229305 -408.26254 0 993867 -408.26254 -408.26254 0.013976007 -0.018278809 0.02533139 0.034875441 -408.26254 0 Loop time of 0.511351 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.259314331 -408.262536938 -408.262536938 Force two-norm initial, final = 0.820755 4.26661e-05 Force max component initial, final = 0.750882 2.98602e-05 Final line search alpha, max atom move = 1 2.98602e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40962 | 0.40962 | 0.40962 | 0.0 | 80.11 Neigh | 0.048103 | 0.048103 | 0.048103 | 0.0 | 9.41 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 3.09 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.08 Other | | 0.03736 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 993867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993867 -408.20333 -408.20333 235.08271 -155.76258 116.18467 744.82604 -408.20333 0 993900 -408.20532 -408.20532 70.120133 58.47612 120.07043 31.813853 -408.20532 0 994000 -408.20545 -408.20545 2.99446 4.1349156 2.9984486 1.8500157 -408.20545 0 994100 -408.20545 -408.20545 1.4695807 1.3910901 2.3016643 0.71598776 -408.20545 0 994200 -408.20545 -408.20545 0.13472525 0.053990049 0.29525268 0.054933029 -408.20545 0 994300 -408.20545 -408.20545 -0.019931686 -0.010538069 -0.034030474 -0.015226515 -408.20545 0 994400 -408.20545 -408.20545 0.00027320508 0.00011365057 0.00037909368 0.00032687098 -408.20545 0 994500 -408.20545 -408.20545 -3.7002517e-05 -5.7829018e-05 -2.5304414e-06 -5.0648091e-05 -408.20545 0 994600 -408.20545 -408.20545 2.0412234e-06 1.8386097e-06 1.6945336e-06 2.5905269e-06 -408.20545 0 994700 -408.20545 -408.20545 -2.0198635e-08 -2.0652122e-08 -5.3663557e-08 1.3719775e-08 -408.20545 0 994755 -408.20545 -408.20545 2.1140526e-09 -5.616013e-10 4.8006668e-09 2.1030923e-09 -408.20545 0 Loop time of 0.972569 on 1 procs for 888 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 = -408.203328797 -408.205452895 -408.205452895 Force two-norm initial, final = 0.685517 7.50968e-12 Force max component initial, final = 0.637938 4.11242e-12 Final line search alpha, max atom move = 1 4.11242e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83222 | 0.83222 | 0.83222 | 0.0 | 85.57 Neigh | 0.0358 | 0.0358 | 0.0358 | 0.0 | 3.68 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.07618 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994755 -408.15759 -408.15759 192.60896 -127.70534 95.369918 610.1623 -408.15759 0 994800 -408.15908 -408.15908 21.194181 23.086724 29.660655 10.835165 -408.15908 0 994900 -408.15914 -408.15914 0.93379879 0.83900887 1.2200115 0.74237602 -408.15914 0 995000 -408.15914 -408.15914 -1.049799 -1.1160726 -1.2118738 -0.82145061 -408.15914 0 995100 -408.15914 -408.15914 0.01001667 0.10032937 0.033901355 -0.10418071 -408.15914 0 995200 -408.15914 -408.15914 0.00030719057 0.00028641884 0.0002624886 0.00037266427 -408.15914 0 995300 -408.15914 -408.15914 1.3698535e-05 -4.7127115e-05 5.6663065e-05 3.1559655e-05 -408.15914 0 995377 -408.15914 -408.15914 -1.4079645e-07 -1.7336004e-06 2.1437324e-06 -8.3252135e-07 -408.15914 0 Loop time of 0.697506 on 1 procs for 622 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 = -408.157592874 -408.159144032 -408.159144032 Force two-norm initial, final = 0.561397 2.55118e-09 Force max component initial, final = 0.522715 1.83676e-09 Final line search alpha, max atom move = 1 1.83676e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58845 | 0.58845 | 0.58845 | 0.0 | 84.36 Neigh | 0.033348 | 0.033348 | 0.033348 | 0.0 | 4.78 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.90 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.05481 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 995377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995377 -408.12382 -408.12382 143.45364 -95.627951 68.883614 457.10525 -408.12382 0 995400 -408.12461 -408.12461 2.3793939 4.1547173 1.2530362 1.7304282 -408.12461 0 995500 -408.12469 -408.12469 -2.6193759 -0.331885 -5.3223805 -2.2038622 -408.12469 0 995600 -408.12469 -408.12469 -0.38480914 0.25682176 -0.49712462 -0.91412455 -408.12469 0 995700 -408.12469 -408.12469 0.023838038 0.03174518 -0.014498551 0.054267484 -408.12469 0 995800 -408.12469 -408.12469 0.0024729333 0.0060039857 -0.0048297724 0.0062445865 -408.12469 0 995863 -408.12469 -408.12469 -0.0028195992 0.0035072352 -0.0013642513 -0.010601782 -408.12469 0 Loop time of 0.546905 on 1 procs for 486 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.123819223 -408.124691226 -408.124691226 Force two-norm initial, final = 0.420114 1.71149e-05 Force max component initial, final = 0.391666 9.08357e-06 Final line search alpha, max atom move = 1 9.08357e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46641 | 0.46641 | 0.46641 | 0.0 | 85.28 Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 3.80 Comm | 0.015798 | 0.015798 | 0.015798 | 0.0 | 2.89 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.08 Other | | 0.04342 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 995863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995863 -408.102 -408.102 93.353626 -60.574422 46.062738 294.57256 -408.102 0 995900 -408.10233 -408.10233 -28.712797 -62.626517 -33.827704 10.31583 -408.10233 0 996000 -408.10236 -408.10236 2.1550447 1.7717485 3.5304836 1.162902 -408.10236 0 996100 -408.10236 -408.10236 1.0852072 0.42807131 0.72967813 2.0978721 -408.10236 0 996200 -408.10236 -408.10236 0.31334799 -0.3421483 0.60146914 0.68072313 -408.10236 0 996300 -408.10236 -408.10236 0.3395578 0.32519759 0.35702628 0.33644953 -408.10236 0 996400 -408.10236 -408.10236 -0.00037794261 -0.00025161152 -0.00042565791 -0.00045655839 -408.10236 0 996500 -408.10236 -408.10236 2.3885605e-06 1.006604e-05 -3.7436212e-06 8.4326266e-07 -408.10236 0 996600 -408.10236 -408.10236 -8.3379847e-09 5.7613023e-08 -7.0190455e-08 -1.2436522e-08 -408.10236 0 996662 -408.10236 -408.10236 5.7297652e-10 -5.0421742e-09 5.0776489e-10 6.2533388e-09 -408.10236 0 Loop time of 0.864253 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.101997422 -408.102361336 -408.102361336 Force two-norm initial, final = 0.270698 1.10468e-11 Force max component initial, final = 0.252437 5.35871e-12 Final line search alpha, max atom move = 1 5.35871e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74823 | 0.74823 | 0.74823 | 0.0 | 86.58 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.56 Comm | 0.024116 | 0.024116 | 0.024116 | 0.0 | 2.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.08 Other | | 0.06895 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 996662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996662 -408.093 -408.093 38.123404 -24.351556 21.46858 117.25319 -408.093 0 996700 -408.09306 -408.09306 0.61787759 -1.7573326 1.3029119 2.3080535 -408.09306 0 996800 -408.09306 -408.09306 1.0495253 1.8221376 0.4802649 0.84617343 -408.09306 0 996900 -408.09306 -408.09306 0.29522598 0.054406378 1.1527823 -0.32151076 -408.09306 0 997000 -408.09306 -408.09306 0.23893123 -0.064453382 0.014424901 0.76682216 -408.09306 0 997100 -408.09306 -408.09306 -0.092128549 0.35654083 -0.12306656 -0.50985992 -408.09306 0 997200 -408.09306 -408.09306 0.37815375 0.48263861 0.29330841 0.35851422 -408.09306 0 997300 -408.09306 -408.09306 -0.03728503 0.0024205269 -0.11167388 -0.0026017397 -408.09306 0 997400 -408.09306 -408.09306 -1.5466341e-05 0.0012615789 -0.0019726135 0.00066463563 -408.09306 0 997500 -408.09306 -408.09306 1.1937478e-07 2.0675539e-05 -1.3010158e-05 -7.3072572e-06 -408.09306 0 997600 -408.09306 -408.09306 -2.5599906e-08 -3.1325576e-08 -4.9540719e-08 4.066576e-09 -408.09306 0 997654 -408.09306 -408.09306 -8.1376409e-09 -5.6562048e-09 -1.0101757e-08 -8.6549608e-09 -408.09306 0 Loop time of 1.08877 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.092996871 -408.093061483 -408.093061483 Force two-norm initial, final = 0.108798 2.29427e-11 Force max component initial, final = 0.100491 8.65788e-12 Final line search alpha, max atom move = 1 8.65788e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96035 | 0.96035 | 0.96035 | 0.0 | 88.21 Neigh | 0.0074997 | 0.0074997 | 0.0074997 | 0.0 | 0.69 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 2.72 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.09015 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997654 -408.09636 -408.09636 -13.748469 8.1471209 -7.9393549 -41.453173 -408.09636 0 997700 -408.09636 -408.09636 1.0539034 2.3785075 0.83059183 -0.047389241 -408.09636 0 997800 -408.09636 -408.09636 0.0097481929 -0.11785822 0.15502605 -0.0079232546 -408.09636 0 997821 -408.09636 -408.09636 -0.0010599096 -0.026240687 0.0048388889 0.018222069 -408.09636 0 Loop time of 0.176484 on 1 procs for 167 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.096357461 -408.096364783 -408.096364783 Force two-norm initial, final = 0.0382249 2.99867e-05 Force max component initial, final = 0.0355285 2.24898e-05 Final line search alpha, max atom move = 1 2.24898e-05 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15578 | 0.15578 | 0.15578 | 0.0 | 88.27 Neigh | 0.001899 | 0.001899 | 0.001899 | 0.0 | 1.08 Comm | 0.0047145 | 0.0047145 | 0.0047145 | 0.0 | 2.67 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.09 Other | | 0.0139 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 997821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997821 -408.11203 -408.11203 -64.503172 43.659307 -32.044412 -205.12441 -408.11203 0 997900 -408.11221 -408.11221 -0.4982768 -0.48931339 -0.89016161 -0.11535541 -408.11221 0 998000 -408.11222 -408.11222 -0.13528043 -0.29320753 -0.17781865 0.065184911 -408.11222 0 998100 -408.11222 -408.11222 -0.086570881 -0.079489392 -0.065475968 -0.11474728 -408.11222 0 998200 -408.11222 -408.11222 0.0014183297 -0.0018540713 -0.0027520142 0.0088610747 -408.11222 0 998296 -408.11222 -408.11222 0.0011882358 0.0012599226 0.0011524735 0.0011523114 -408.11222 0 Loop time of 0.51837 on 1 procs for 475 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 = -408.112034244 -408.112216167 -408.112216167 Force two-norm initial, final = 0.188718 1.78286e-06 Force max component initial, final = 0.175805 1.07972e-06 Final line search alpha, max atom move = 1 1.07972e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44347 | 0.44347 | 0.44347 | 0.0 | 85.55 Neigh | 0.020225 | 0.020225 | 0.020225 | 0.0 | 3.90 Comm | 0.01459 | 0.01459 | 0.01459 | 0.0 | 2.81 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.08 Other | | 0.03962 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 998296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998296 -408.1399 -408.1399 -113.50396 74.396325 -52.417858 -362.49033 -408.1399 0 998300 -408.14009 -408.14009 -400.00294 -623.96524 -208.69194 -367.35163 -408.14009 0 998400 -408.14047 -408.14047 -3.2304235 1.948065 -2.4625751 -9.1767604 -408.14047 0 998500 -408.14047 -408.14047 0.32943603 0.28853767 0.40920544 0.29056498 -408.14047 0 998600 -408.14047 -408.14047 -0.0012258711 -0.022390628 -0.0029130704 0.021626085 -408.14047 0 998700 -408.14047 -408.14047 -0.0014851333 -0.0015743703 -0.0014627478 -0.0014182819 -408.14047 0 998800 -408.14047 -408.14047 -1.1617746e-08 -1.379409e-08 -5.3542708e-09 -1.5704878e-08 -408.14047 0 998898 -408.14047 -408.14047 8.5163433e-09 9.3431061e-09 9.4837111e-09 6.7222127e-09 -408.14047 0 Loop time of 0.653467 on 1 procs for 602 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 = -408.139896726 -408.140471061 -408.140471061 Force two-norm initial, final = 0.33253 1.3317e-11 Force max component initial, final = 0.310656 8.12683e-12 Final line search alpha, max atom move = 1 8.12683e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55665 | 0.55665 | 0.55665 | 0.0 | 85.18 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 4.26 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 2.84 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.04982 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 998898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998898 -408.17983 -408.17983 -161.02427 105.44854 -79.598693 -508.92267 -408.17983 0 998900 -408.17991 -408.17991 -51.82815 -79.698607 -83.914267 8.128424 -408.17991 0 999000 -408.18097 -408.18097 13.126972 21.70961 11.871335 5.7999712 -408.18097 0 999100 -408.18098 -408.18098 -1.6147487 -2.4777927 -0.26012639 -2.1063271 -408.18098 0 999200 -408.18098 -408.18098 0.050841294 -0.19852642 0.10394739 0.24710291 -408.18098 0 999300 -408.18098 -408.18098 -0.014828787 -0.02798025 -0.061548271 0.045042159 -408.18098 0 999400 -408.18098 -408.18098 -0.033770386 -0.032458161 -0.021718159 -0.047134838 -408.18098 0 999500 -408.18098 -408.18098 0.0020334594 0.0088358018 0.003640221 -0.0063756447 -408.18098 0 999600 -408.18098 -408.18098 -0.0015138993 0.0022021305 -0.0055014261 -0.0012424023 -408.18098 0 999659 -408.18098 -408.18098 2.27546e-05 0.00010328588 8.1405008e-05 -0.00011642708 -408.18098 0 Loop time of 0.832965 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.179827585 -408.180977321 -408.180977321 Force two-norm initial, final = 0.467846 3.67656e-07 Force max component initial, final = 0.436099 9.97732e-08 Final line search alpha, max atom move = 1 9.97732e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7112 | 0.7112 | 0.7112 | 0.0 | 85.38 Neigh | 0.034834 | 0.034834 | 0.034834 | 0.0 | 4.18 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 2.81 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.08 Other | | 0.06263 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999659 -408.23103 -408.23103 -203.3769 128.53254 -99.698412 -638.96483 -408.23103 0 999700 -408.23278 -408.23278 -21.605079 -23.576796 -7.6961891 -33.542251 -408.23278 0 999800 -408.23287 -408.23287 -1.0498768 -0.26680923 -1.7105909 -1.1722302 -408.23287 0 999900 -408.23287 -408.23287 -0.25123344 -0.0057546931 -0.38474919 -0.36319643 -408.23287 0 1000000 -408.23287 -408.23287 0.025598539 0.14135761 -0.14218328 0.07762128 -408.23287 0 1000100 -408.23287 -408.23287 -0.00019598526 0.00014056689 -0.00040450641 -0.00032401626 -408.23287 0 1000200 -408.23287 -408.23287 -2.9381213e-06 -2.9517975e-05 -1.7549191e-05 3.8252802e-05 -408.23287 0 1000240 -408.23287 -408.23287 -4.1301248e-07 -1.1132166e-06 -2.2217919e-07 9.6358301e-08 -408.23287 0 Loop time of 0.660785 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.231028156 -408.232870134 -408.232870134 Force two-norm initial, final = 0.586907 1.23391e-09 Force max component initial, final = 0.547443 9.53447e-10 Final line search alpha, max atom move = 1 9.53447e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55412 | 0.55412 | 0.55412 | 0.0 | 83.86 Neigh | 0.036445 | 0.036445 | 0.036445 | 0.0 | 5.52 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 2.89 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.07 Other | | 0.05054 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 1000240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000240 -408.29221 -408.29221 -238.83005 148.83082 -116.60935 -748.71162 -408.29221 0 1000300 -408.29471 -408.29471 8.343352 5.3683787 7.021946 12.639731 -408.29471 0 1000400 -408.29477 -408.29477 -3.7290692 -8.9412086 -8.6049082 6.3589093 -408.29477 0 1000500 -408.29477 -408.29477 0.42636158 1.3556642 -0.4294459 0.35286646 -408.29477 0 1000600 -408.29477 -408.29477 0.0027649777 0.024747274 0.02136751 -0.037819852 -408.29477 0 1000700 -408.29477 -408.29477 0.058590434 0.035707147 0.13949775 0.00056640822 -408.29477 0 1000800 -408.29477 -408.29477 -0.00094550422 0.0040742831 -0.001496491 -0.0054143048 -408.29477 0 1000900 -408.29477 -408.29477 -0.00010760403 -0.00046086749 2.775582e-05 0.00011029959 -408.29477 0 1001000 -408.29477 -408.29477 7.054322e-10 2.339373e-08 -4.1826107e-08 2.0548673e-08 -408.29477 0 1001037 -408.29477 -408.29477 -3.9611245e-10 3.0460425e-09 -5.8334482e-10 -3.651035e-09 -408.29477 0 Loop time of 0.90343 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.292210629 -408.29477233 -408.29477233 Force two-norm initial, final = 0.687485 6.05066e-12 Force max component initial, final = 0.64134 3.12778e-12 Final line search alpha, max atom move = 1 3.12778e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77799 | 0.77799 | 0.77799 | 0.0 | 86.11 Neigh | 0.026208 | 0.026208 | 0.026208 | 0.0 | 2.90 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 2.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.07279 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 1001037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001037 -408.361 -408.361 -262.90864 165.77728 -130.41557 -824.08764 -408.361 0 1001100 -408.36408 -408.36408 -11.720455 -20.38532 -9.7846474 -4.9913966 -408.36408 0 1001200 -408.36416 -408.36416 -1.0778659 -1.34722 -0.88633534 -1.0000423 -408.36416 0 1001300 -408.36416 -408.36416 -0.83280353 -1.0121082 -0.8028049 -0.68349747 -408.36416 0 1001400 -408.36416 -408.36416 0.0010059948 0.0040386047 -0.00061930826 -0.00040131198 -408.36416 0 1001500 -408.36416 -408.36416 2.7354292e-08 -3.0212949e-08 3.0144217e-08 8.2131608e-08 -408.36416 0 1001540 -408.36416 -408.36416 8.2977729e-09 3.7851923e-08 -4.6376491e-09 -8.3209553e-09 -408.36416 0 Loop time of 0.559827 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.361003889 -408.364163218 -408.364163218 Force two-norm initial, final = 0.757615 3.52202e-11 Force max component initial, final = 0.70574 3.24012e-11 Final line search alpha, max atom move = 1 3.24012e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45924 | 0.45924 | 0.45924 | 0.0 | 82.03 Neigh | 0.042479 | 0.042479 | 0.042479 | 0.0 | 7.59 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 2.97 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.08 Other | | 0.04094 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001540 -408.43399 -408.43399 -272.67684 168.16701 -131.44277 -854.75475 -408.43399 0 1001600 -408.43737 -408.43737 1.4095266 55.779379 -38.363975 -13.186825 -408.43737 0 1001700 -408.43746 -408.43746 3.5372746 -6.4568878 -2.9243701 19.993082 -408.43746 0 1001800 -408.43746 -408.43746 0.45490044 0.36015073 0.31870193 0.68584865 -408.43746 0 1001900 -408.43746 -408.43746 -2.05186 -1.6852173 -2.5750057 -1.8953568 -408.43746 0 1002000 -408.43746 -408.43746 0.10527419 0.16075301 -0.018726958 0.17379652 -408.43746 0 1002100 -408.43746 -408.43746 0.012691624 0.022811986 0.0067981727 0.0084647144 -408.43746 0 1002200 -408.43746 -408.43746 0.00019437945 0.0066323613 -6.6588139e-05 -0.0059826348 -408.43746 0 1002300 -408.43746 -408.43746 -4.4196688e-06 -9.3641567e-06 1.1047863e-06 -4.999636e-06 -408.43746 0 1002315 -408.43746 -408.43746 -4.2730799e-07 -2.4455525e-07 -3.3560438e-07 -7.0176434e-07 -408.43746 0 Loop time of 0.915443 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.43399292 -408.437460917 -408.437460917 Force two-norm initial, final = 0.785293 1.31634e-09 Force max component initial, final = 0.731818 6.00921e-10 Final line search alpha, max atom move = 0.5 3.00461e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76383 | 0.76383 | 0.76383 | 0.0 | 83.44 Neigh | 0.052622 | 0.052622 | 0.052622 | 0.0 | 5.75 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.91 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.07148 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 1002315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002315 -408.50651 -408.50651 -265.02698 163.57968 -125.40583 -833.25479 -408.50651 0 1002400 -408.50981 -408.50981 -47.812736 -34.513424 -35.83725 -73.087535 -408.50981 0 1002500 -408.50986 -408.50986 -0.30753666 1.3764732 -0.765218 -1.5338652 -408.50986 0 1002600 -408.50986 -408.50986 -0.31189266 -2.083854 -0.10027298 1.248449 -408.50986 0 1002700 -408.50986 -408.50986 -0.3107284 0.13483583 -0.66369842 -0.40332262 -408.50986 0 1002800 -408.50986 -408.50986 -0.00056948951 -0.0073438139 0.0075656754 -0.0019303301 -408.50986 0 1002807 -408.50986 -408.50986 0.0087802985 0.011346271 0.0066276278 0.0083669962 -408.50986 0 Loop time of 0.567072 on 1 procs for 492 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.506514662 -408.509862471 -408.509862471 Force two-norm initial, final = 0.765598 1.55878e-05 Force max component initial, final = 0.713227 9.70715e-06 Final line search alpha, max atom move = 1 9.70715e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4679 | 0.4679 | 0.4679 | 0.0 | 82.51 Neigh | 0.038693 | 0.038693 | 0.038693 | 0.0 | 6.82 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.07 Other | | 0.04338 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1002807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002807 -408.57338 -408.57338 -241.55029 141.37325 -108.92705 -757.09707 -408.57338 0 1002900 -408.57612 -408.57612 -12.741457 -35.39677 -39.549543 36.721943 -408.57612 0 1003000 -408.57613 -408.57613 0.38542382 0.24649601 -0.1537213 1.0634968 -408.57613 0 1003100 -408.57613 -408.57613 -0.1656517 0.17116766 -0.78427843 0.11615566 -408.57613 0 1003200 -408.57613 -408.57613 -0.015537251 -0.0057471899 -0.079811781 0.03894722 -408.57613 0 1003300 -408.57613 -408.57613 0.029200924 0.021509021 0.043948065 0.022145686 -408.57613 0 1003400 -408.57613 -408.57613 0.056552224 0.080489494 0.042596789 0.046570389 -408.57613 0 1003500 -408.57613 -408.57613 -0.00023103028 0.0051997182 -0.016665473 0.010772664 -408.57613 0 1003600 -408.57613 -408.57613 2.7219175e-05 3.2180468e-05 3.4111257e-05 1.5365801e-05 -408.57613 0 1003700 -408.57613 -408.57613 2.5725851e-06 7.7066613e-07 1.2196648e-06 5.7274244e-06 -408.57613 0 1003800 -408.57613 -408.57613 -4.5380282e-07 -4.9347855e-07 -3.7376555e-07 -4.9416436e-07 -408.57613 0 1003900 -408.57613 -408.57613 1.9077082e-09 2.526239e-09 -1.2275713e-09 4.4244568e-09 -408.57613 0 1003931 -408.57613 -408.57613 6.3169538e-10 1.9689204e-08 -4.3530827e-09 -1.3441035e-08 -408.57613 0 Loop time of 1.29275 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.573382511 -408.576133642 -408.576133642 Force two-norm initial, final = 0.693715 2.09195e-11 Force max component initial, final = 0.647884 1.68414e-11 Final line search alpha, max atom move = 1 1.68414e-11 Iterations, force evaluations = 1124 2247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 86.97 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 2.01 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 2.76 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.08 Other | | 0.1056 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1003931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003931 -408.62663 -408.62663 -188.37691 103.41552 -77.857294 -590.68895 -408.62663 0 1004000 -408.62831 -408.62831 -33.705979 -1.7808142 -91.016176 -8.3209478 -408.62831 0 1004100 -408.62834 -408.62834 -0.92177775 -1.5735566 -1.4678602 0.27608353 -408.62834 0 1004200 -408.62834 -408.62834 -1.1405481 -2.0026395 -0.35000597 -1.0689988 -408.62834 0 1004300 -408.62834 -408.62834 0.0089224201 -0.030861779 0.0076047475 0.050024292 -408.62834 0 1004400 -408.62834 -408.62834 -0.017307522 -0.018460413 -0.027112189 -0.0063499632 -408.62834 0 1004500 -408.62834 -408.62834 -5.9457368e-05 7.6529904e-05 -8.2546845e-05 -0.00017235516 -408.62834 0 1004600 -408.62834 -408.62834 -8.2098434e-09 3.4441595e-07 4.9056679e-07 -8.5961227e-07 -408.62834 0 1004700 -408.62834 -408.62834 6.9494454e-08 6.362524e-08 5.9252793e-08 8.560533e-08 -408.62834 0 1004722 -408.62834 -408.62834 5.8186122e-09 2.2716986e-08 -2.3837579e-08 1.857643e-08 -408.62834 0 Loop time of 0.869535 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.626627797 -408.628340468 -408.628340468 Force two-norm initial, final = 0.540277 3.26725e-11 Force max component initial, final = 0.505374 2.03926e-11 Final line search alpha, max atom move = 1 2.03926e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74664 | 0.74664 | 0.74664 | 0.0 | 85.87 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 3.45 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 2.82 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.08 Other | | 0.06756 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004722 -408.65954 -408.65954 -113.8609 54.00561 -31.633481 -363.95484 -408.65954 0 1004800 -408.66056 -408.66056 -3.9578828 -3.6593939 -14.713147 6.4988931 -408.66056 0 1004900 -408.66058 -408.66058 -0.20737792 -0.1942312 -0.21162762 -0.21627494 -408.66058 0 1005000 -408.66058 -408.66058 0.00090472874 0.00084181439 0.00024502915 0.0016273427 -408.66058 0 1005100 -408.66058 -408.66058 -2.9790118e-07 -1.0854082e-06 3.7668805e-07 -1.8498342e-07 -408.66058 0 1005200 -408.66058 -408.66058 -3.5160576e-09 -9.0331599e-09 -1.2217523e-08 1.070251e-08 -408.66058 0 1005241 -408.66058 -408.66058 4.2231199e-09 4.6301886e-09 -8.5325986e-09 1.657177e-08 -408.66058 0 Loop time of 0.605871 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.659535791 -408.66057607 -408.66057607 Force two-norm initial, final = 0.33055 1.75393e-11 Force max component initial, final = 0.311338 1.41773e-11 Final line search alpha, max atom move = 1 1.41773e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52192 | 0.52192 | 0.52192 | 0.0 | 86.14 Neigh | 0.017187 | 0.017187 | 0.017187 | 0.0 | 2.84 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 2.82 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.04905 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 1005241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005241 -408.66867 -408.66867 -29.355542 -10.766601 16.402425 -93.702449 -408.66867 0 1005300 -408.66871 -408.66871 1.0964008 1.1364697 1.0014255 1.1513074 -408.66871 0 1005400 -408.66872 -408.66872 0.33593544 0.17983758 0.61274175 0.215227 -408.66872 0 1005500 -408.66872 -408.66872 0.034690335 0.076895876 -0.0040846303 0.031259759 -408.66872 0 1005600 -408.66872 -408.66872 0.062839758 0.046139227 0.02868386 0.11369619 -408.66872 0 1005700 -408.66872 -408.66872 5.7132932e-07 -8.771143e-08 9.906042e-06 -8.1043426e-06 -408.66872 0 1005777 -408.66872 -408.66872 7.324073e-08 -1.0112573e-07 4.9415079e-08 2.7143284e-07 -408.66872 0 Loop time of 0.646753 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.668671992 -408.668715841 -408.668715841 Force two-norm initial, final = 0.0858274 2.5217e-10 Force max component initial, final = 0.0801484 2.32176e-10 Final line search alpha, max atom move = 1 2.32176e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 88.00 Neigh | 0.0047045 | 0.0047045 | 0.0047045 | 0.0 | 0.73 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 2.74 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.09 Other | | 0.05452 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005777 -408.65255 -408.65255 57.472724 -81.180164 65.260432 188.33791 -408.65255 0 1005800 -408.65271 -408.65271 -4.1455256 -2.4656711 -4.4240442 -5.5468613 -408.65271 0 1005900 -408.65273 -408.65273 0.0082344416 0.1007838 0.00046085545 -0.076541332 -408.65273 0 1006000 -408.65273 -408.65273 -0.25558222 -0.22768471 -0.16735675 -0.3717052 -408.65273 0 1006100 -408.65273 -408.65273 -0.047673075 0.1087211 -0.077185716 -0.17455461 -408.65273 0 1006200 -408.65273 -408.65273 0.00061296195 0.0020641277 -0.0020610982 0.0018358563 -408.65273 0 1006300 -408.65273 -408.65273 1.091226e-06 1.9704151e-05 1.5525688e-05 -3.1956161e-05 -408.65273 0 1006400 -408.65273 -408.65273 -1.4857555e-08 -4.7882672e-07 6.7296319e-08 3.6695773e-07 -408.65273 0 1006456 -408.65273 -408.65273 3.2511168e-08 2.9864455e-08 2.8177019e-08 3.949203e-08 -408.65273 0 Loop time of 0.789861 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.652553183 -408.652726188 -408.652726188 Force two-norm initial, final = 0.190791 5.79773e-11 Force max component initial, final = 0.161091 3.37771e-11 Final line search alpha, max atom move = 1 3.37771e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69325 | 0.69325 | 0.69325 | 0.0 | 87.77 Neigh | 0.008486 | 0.008486 | 0.008486 | 0.0 | 1.07 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 2.74 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.06567 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 1006456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006456 -408.61366 -408.61366 141.96651 -137.34601 112.46371 450.78182 -408.61366 0 1006457 -408.61366 -408.61366 141.96651 -137.34601 112.46371 450.78182 -408.61366 0 Loop time of 0.021908 on 1 procs for 1 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.613663413 -408.613663413 -408.613663413 Force two-norm initial, final = 0.431393 0.431393 Force max component initial, final = 0.385585 0.385585 Final line search alpha, max atom move = 4.94664e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018742 | 0.018742 | 0.018742 | 0.0 | 85.55 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 4.23 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.06 Other | | 0.001606 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 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 : 1006457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006457 -408.55384 -408.55384 360.96304 -327.21058 266.31024 1143.7895 -408.55384 0 1006485 -408.55906 -408.55906 179.54777 257.53478 -25.342995 306.45151 -408.55906 0 Loop time of 0.06551 on 1 procs for 28 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.553838795 -408.559058174 -408.559058174 Force two-norm initial, final = 1.08569 0.345 Force max component initial, final = 0.978362 0.262059 Final line search alpha, max atom move = 5.59521e-08 1.46628e-08 Iterations, force evaluations = 28 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047275 | 0.047275 | 0.047275 | 0.0 | 72.16 Neigh | 0.011564 | 0.011564 | 0.011564 | 0.0 | 17.65 Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.07 Other | | 0.004382 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 1006485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006485 -408.4904 -408.4904 434.44374 48.781698 144.81197 1109.7376 -408.4904 0 1006500 -408.49351 -408.49351 -37.462954 -262.78455 -60.061388 210.45708 -408.49351 0 1006600 -408.49519 -408.49519 -0.17555035 -13.198795 16.534809 -3.8626642 -408.49519 0 1006700 -408.49521 -408.49521 0.64141734 -0.11849747 3.6147556 -1.5720061 -408.49521 0 1006800 -408.49521 -408.49521 1.5936262 2.9957931 0.90232667 0.88275894 -408.49521 0 1006900 -408.49521 -408.49521 0.23232229 0.071153375 0.24230787 0.38350563 -408.49521 0 1007000 -408.49521 -408.49521 -0.011749652 -0.014092803 -0.0053313059 -0.015824848 -408.49521 0 1007082 -408.49521 -408.49521 -3.5823188e-06 7.9749383e-05 -4.3421996e-05 -4.7074343e-05 -408.49521 0 Loop time of 0.766913 on 1 procs for 597 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 = -408.490398594 -408.495207092 -408.495207092 Force two-norm initial, final = 0.98696 8.86115e-08 Force max component initial, final = 0.949376 6.82575e-08 Final line search alpha, max atom move = 1 6.82575e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62998 | 0.62998 | 0.62998 | 0.0 | 82.15 Neigh | 0.052385 | 0.052385 | 0.052385 | 0.0 | 6.83 Comm | 0.022776 | 0.022776 | 0.022776 | 0.0 | 2.97 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.08 Other | | 0.06099 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1007082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007082 -408.42461 -408.42461 266.8578 -212.38159 172.57453 840.38045 -408.42461 0 1007100 -408.42728 -408.42728 -12.701898 -24.049545 9.2345283 -23.290676 -408.42728 0 1007200 -408.42769 -408.42769 0.6012145 -0.58059264 2.4637953 -0.07955921 -408.42769 0 1007300 -408.42769 -408.42769 0.066288838 0.14460246 1.0501431 -0.99587903 -408.42769 0 1007400 -408.42769 -408.42769 -0.14326322 0.047279825 -1.4166727 0.93960321 -408.42769 0 1007500 -408.42769 -408.42769 0.2191026 0.12327243 0.23936773 0.29466763 -408.42769 0 1007600 -408.42769 -408.42769 0.0023223263 0.01370633 -0.019679094 0.012939743 -408.42769 0 1007700 -408.42769 -408.42769 1.3023847e-05 -5.882154e-05 0.00014588878 -4.7995699e-05 -408.42769 0 1007800 -408.42769 -408.42769 1.8512983e-07 -2.2462538e-06 -3.3601454e-06 6.1617887e-06 -408.42769 0 1007900 -408.42769 -408.42769 7.4019653e-10 2.0758332e-09 3.5682605e-10 -2.1206962e-10 -408.42769 0 1008000 -408.42769 -408.42769 3.5692974e-09 2.1335483e-09 2.418707e-09 6.1556369e-09 -408.42769 0 1008008 -408.42769 -408.42769 -2.0931558e-09 8.572893e-10 2.2870796e-09 -9.4238362e-09 -408.42769 0 Loop time of 1.12576 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.424608479 -408.427692372 -408.427692372 Force two-norm initial, final = 0.787397 8.509e-12 Force max component initial, final = 0.719187 8.0636e-12 Final line search alpha, max atom move = 1 8.0636e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97143 | 0.97143 | 0.97143 | 0.0 | 86.29 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 2.40 Comm | 0.031372 | 0.031372 | 0.031372 | 0.0 | 2.79 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.09 Other | | 0.09473 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1008008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008008 -408.35949 -408.35949 261.36195 -207.23725 165.25751 826.06559 -408.35949 0 1008017 -408.36113 -408.36113 -62.450525 -160.26344 38.377349 -65.465487 -408.36113 0 Loop time of 0.035248 on 1 procs for 9 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.359486286 -408.36112885 -408.36112885 Force two-norm initial, final = 0.772585 0.178997 Force max component initial, final = 0.707096 0.137237 Final line search alpha, max atom move = 3.1385e-07 4.3072e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02948 | 0.02948 | 0.02948 | 0.0 | 83.64 Neigh | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 5.47 Comm | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002743 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 1008017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008017 -408.29869 -408.29869 179.62257 -350.29964 186.17245 702.99491 -408.29869 0 1008100 -408.30276 -408.30276 1.9141343 1.8224408 1.4512398 2.4687223 -408.30276 0 1008200 -408.30283 -408.30283 -2.3852952 1.0663915 -3.784755 -4.437522 -408.30283 0 1008300 -408.30283 -408.30283 1.867935 1.1979149 3.9038153 0.50207491 -408.30283 0 1008400 -408.30283 -408.30283 -1.1985758 -1.1751058 -0.17311112 -2.2475106 -408.30283 0 1008500 -408.30283 -408.30283 -0.23627768 -0.010496213 -0.42383445 -0.27450238 -408.30283 0 1008600 -408.30283 -408.30283 -0.012315339 0.0071790105 -0.028661314 -0.015463713 -408.30283 0 1008700 -408.30283 -408.30283 -0.0030757917 -0.00077553769 0.0021708057 -0.010622643 -408.30283 0 1008730 -408.30283 -408.30283 -0.0023496188 0.00034079891 -0.005186683 -0.0022029725 -408.30283 0 Loop time of 0.875273 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.298694741 -408.302827707 -408.302827707 Force two-norm initial, final = 0.7117 5.20522e-06 Force max component initial, final = 0.601914 4.44103e-06 Final line search alpha, max atom move = 1 4.44103e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73435 | 0.73435 | 0.73435 | 0.0 | 83.90 Neigh | 0.042428 | 0.042428 | 0.042428 | 0.0 | 4.85 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.07201 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008730 -408.25042 -408.25042 207.29341 -154.5529 125.8369 650.59623 -408.25042 0 1008800 -408.25219 -408.25219 1.6096281 11.159105 -2.097071 -4.2331499 -408.25219 0 1008900 -408.25221 -408.25221 0.4925771 -2.3250399 1.845543 1.9572282 -408.25221 0 1009000 -408.25221 -408.25221 -0.46361281 -0.64253587 -0.42417189 -0.32413066 -408.25221 0 1009100 -408.25221 -408.25221 0.29156363 -0.17533002 0.16575427 0.88426663 -408.25221 0 1009200 -408.25221 -408.25221 0.00040497042 7.3580878e-05 0.00082852438 0.00031280601 -408.25221 0 1009300 -408.25221 -408.25221 6.5047566e-07 -5.478126e-06 5.955635e-06 1.4739179e-06 -408.25221 0 1009400 -408.25221 -408.25221 3.4103178e-07 3.0163943e-07 1.5478852e-07 5.6666739e-07 -408.25221 0 1009452 -408.25221 -408.25221 1.1935059e-09 6.0360207e-09 -5.196975e-09 2.7414719e-09 -408.25221 0 Loop time of 0.871256 on 1 procs for 722 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 = -408.250422057 -408.25221296 -408.25221296 Force two-norm initial, final = 0.605599 8.01022e-12 Force max component initial, final = 0.557146 5.17074e-12 Final line search alpha, max atom move = 1 5.17074e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74797 | 0.74797 | 0.74797 | 0.0 | 85.85 Neigh | 0.02538 | 0.02538 | 0.02538 | 0.0 | 2.91 Comm | 0.024883 | 0.024883 | 0.024883 | 0.0 | 2.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.08 Other | | 0.07217 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009452 -408.21128 -408.21128 163.61631 -123.59113 98.813971 515.62608 -408.21128 0 1009500 -408.21235 -408.21235 -8.9764675 -16.983636 29.928697 -39.874464 -408.21235 0 1009600 -408.2124 -408.2124 2.8124578 -0.098633293 8.8525262 -0.31651944 -408.2124 0 1009700 -408.2124 -408.2124 0.30474138 0.68283882 0.029628606 0.20175673 -408.2124 0 1009800 -408.2124 -408.2124 0.1190817 0.12498332 0.20973742 0.022524363 -408.2124 0 1009900 -408.2124 -408.2124 -0.00077545983 -0.0071920481 0.01316473 -0.0082990618 -408.2124 0 1010000 -408.2124 -408.2124 -0.0020705667 -0.0021669644 -0.0024150504 -0.0016296852 -408.2124 0 1010100 -408.2124 -408.2124 -1.3677755e-05 -0.00013538318 6.3211892e-05 3.1138024e-05 -408.2124 0 1010200 -408.2124 -408.2124 -1.3877647e-07 -4.748704e-06 -3.4071089e-06 7.7394835e-06 -408.2124 0 1010240 -408.2124 -408.2124 4.4320773e-08 5.0275158e-08 3.3565114e-08 4.9122045e-08 -408.2124 0 Loop time of 0.924574 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.211279363 -408.212403125 -408.212403125 Force two-norm initial, final = 0.479861 8.13486e-11 Force max component initial, final = 0.441647 4.30732e-11 Final line search alpha, max atom move = 1 4.30732e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80443 | 0.80443 | 0.80443 | 0.0 | 87.01 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 1.74 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 2.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.0775 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010240 -408.18373 -408.18373 115.88559 -86.036734 69.400598 364.29291 -408.18373 0 1010300 -408.18428 -408.18428 -6.2375272 2.0335412 -17.432107 -3.3140155 -408.18428 0 1010400 -408.18429 -408.18429 0.040073612 0.037378762 -0.030781869 0.11362394 -408.18429 0 1010500 -408.18429 -408.18429 -0.018167676 -0.030539636 0.030029767 -0.053993158 -408.18429 0 1010600 -408.18429 -408.18429 8.6084184e-05 8.6431208e-05 8.6594305e-05 8.5227039e-05 -408.18429 0 1010627 -408.18429 -408.18429 -1.1025936e-05 -2.0142738e-05 4.5924194e-05 -5.8859263e-05 -408.18429 0 Loop time of 0.507356 on 1 procs for 387 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 = -408.183728728 -408.184290932 -408.184290932 Force two-norm initial, final = 0.338627 6.83497e-08 Force max component initial, final = 0.312075 5.04201e-08 Final line search alpha, max atom move = 1 5.04201e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4284 | 0.4284 | 0.4284 | 0.0 | 84.44 Neigh | 0.014755 | 0.014755 | 0.014755 | 0.0 | 2.91 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 2.69 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.05009 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1010627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010627 -408.16892 -408.16892 61.473998 -47.714511 38.71103 193.42548 -408.16892 0 1010700 -408.16909 -408.16909 1.655933 14.923082 -5.2939189 -4.6613646 -408.16909 0 1010800 -408.16909 -408.16909 0.22199824 0.09462864 -0.1062684 0.67763449 -408.16909 0 1010900 -408.16909 -408.16909 0.031983776 0.050876378 -0.058827123 0.10390207 -408.16909 0 1010998 -408.16909 -408.16909 0.0028865733 -0.0080341458 0.013504365 0.0031895007 -408.16909 0 Loop time of 0.497551 on 1 procs for 371 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 = -408.168922505 -408.169092857 -408.169092857 Force two-norm initial, final = 0.181047 1.66689e-05 Force max component initial, final = 0.165718 1.15704e-05 Final line search alpha, max atom move = 1 1.15704e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43021 | 0.43021 | 0.43021 | 0.0 | 86.47 Neigh | 0.0090044 | 0.0090044 | 0.0090044 | 0.0 | 1.81 Comm | 0.014015 | 0.014015 | 0.014015 | 0.0 | 2.82 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.09 Other | | 0.04378 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010998 -408.16617 -408.16617 11.8711 -9.7075552 6.2095335 39.11132 -408.16617 0 1011000 -408.16617 -408.16617 -0.11982774 2.5346456 2.6475702 -5.5416991 -408.16617 0 1011100 -408.16617 -408.16617 0.042358602 0.52923769 0.39759307 -0.79975495 -408.16617 0 1011200 -408.16617 -408.16617 -0.0497138 -0.15471365 0.015076908 -0.009504654 -408.16617 0 1011300 -408.16617 -408.16617 0.0044755166 0.0036610787 0.0064382609 0.0033272102 -408.16617 0 1011400 -408.16617 -408.16617 2.3723161e-07 -1.8669856e-05 2.0897696e-05 -1.5161457e-06 -408.16617 0 1011500 -408.16617 -408.16617 -4.9881355e-08 -4.315461e-09 -7.3129004e-08 -7.21996e-08 -408.16617 0 1011600 -408.16617 -408.16617 -1.5325205e-08 -2.5095287e-08 2.4962041e-08 -4.5842368e-08 -408.16617 0 1011618 -408.16617 -408.16617 -6.3206173e-09 -1.1461085e-08 -4.6533547e-09 -2.8474119e-09 -408.16617 0 Loop time of 0.781046 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.166166605 -408.16617321 -408.16617321 Force two-norm initial, final = 0.0362753 1.19995e-11 Force max component initial, final = 0.0335108 9.82012e-12 Final line search alpha, max atom move = 1 9.82012e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68667 | 0.68667 | 0.68667 | 0.0 | 87.92 Neigh | 0.0025914 | 0.0025914 | 0.0025914 | 0.0 | 0.33 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 2.77 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.06933 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011618 -408.17553 -408.17553 -37.433513 31.703765 -21.547592 -122.45671 -408.17553 0 1011700 -408.1756 -408.1756 3.5248817 6.5183263 1.2123895 2.8439293 -408.1756 0 1011800 -408.1756 -408.1756 -0.021459448 0.019684174 -0.10719591 0.023133394 -408.1756 0 1011900 -408.1756 -408.1756 0.060851808 0.023877419 0.097236495 0.061441509 -408.1756 0 1012000 -408.1756 -408.1756 -4.0236555e-05 -1.709128e-05 -6.8936881e-05 -3.4681505e-05 -408.1756 0 1012100 -408.1756 -408.1756 -3.9591339e-09 -7.683582e-08 -9.4996848e-08 1.5995527e-07 -408.1756 0 1012126 -408.1756 -408.1756 3.9394601e-09 1.3284214e-08 1.4197689e-08 -1.5663522e-08 -408.1756 0 Loop time of 0.683397 on 1 procs for 508 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 = -408.175531273 -408.175596367 -408.175596367 Force two-norm initial, final = 0.114075 4.95279e-11 Force max component initial, final = 0.104923 1.3421e-11 Final line search alpha, max atom move = 1 1.3421e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60107 | 0.60107 | 0.60107 | 0.0 | 87.95 Neigh | 0.009218 | 0.009218 | 0.009218 | 0.0 | 1.35 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 2.59 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05471 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1012126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012126 -408.19781 -408.19781 -90.982755 62.758653 -52.818452 -282.88847 -408.19781 0 1012200 -408.19815 -408.19815 -19.142492 -15.299836 -5.3592511 -36.76839 -408.19815 0 1012300 -408.19815 -408.19815 0.07111935 -0.048746087 -0.0023346674 0.2644388 -408.19815 0 1012400 -408.19815 -408.19815 -0.22908831 -0.36003786 -0.29980825 -0.027418825 -408.19815 0 1012500 -408.19815 -408.19815 -0.0029580242 0.0074524511 0.0028274436 -0.019153967 -408.19815 0 1012600 -408.19815 -408.19815 -0.0013987884 0.0010055082 -0.0006291704 -0.0045727029 -408.19815 0 1012700 -408.19815 -408.19815 -1.9953997e-06 -2.4195941e-05 -0.00011498296 0.0001331927 -408.19815 0 1012800 -408.19815 -408.19815 1.2019005e-06 3.0825038e-06 7.6346928e-07 -2.402716e-07 -408.19815 0 1012900 -408.19815 -408.19815 2.0237066e-08 -8.9398423e-08 1.7954614e-07 -2.9436517e-08 -408.19815 0 1012937 -408.19815 -408.19815 1.2367842e-08 2.5267679e-08 9.6048238e-09 2.2310235e-09 -408.19815 0 Loop time of 1.32379 on 1 procs for 811 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 = -408.19780514 -408.198153013 -408.198153013 Force two-norm initial, final = 0.261842 2.34458e-11 Force max component initial, final = 0.242374 2.16458e-11 Final line search alpha, max atom move = 1 2.16458e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 84.47 Neigh | 0.048372 | 0.048372 | 0.048372 | 0.0 | 3.65 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 2.06 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.129 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1012937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012937 -408.23122 -408.23122 -132.86241 104.14097 -79.313585 -423.4146 -408.23122 0 1013000 -408.23201 -408.23201 -23.298639 -40.954201 -29.349846 0.40812822 -408.23201 0 1013100 -408.23202 -408.23202 -1.4570173 -2.8705021 -1.0725036 -0.42804617 -408.23202 0 1013200 -408.23202 -408.23202 -0.10803872 0.23870491 -0.14857221 -0.41424885 -408.23202 0 1013300 -408.23202 -408.23202 0.00043089619 -0.02474016 -0.029988917 0.056021766 -408.23202 0 1013400 -408.23202 -408.23202 2.0145253e-06 4.5571053e-05 9.0006612e-05 -0.00012953409 -408.23202 0 1013500 -408.23202 -408.23202 9.5681827e-08 -1.1791386e-07 1.2466155e-07 2.8029779e-07 -408.23202 0 Loop time of 0.897458 on 1 procs for 563 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 = -408.231216868 -408.232021031 -408.232021031 Force two-norm initial, final = 0.394263 4.47054e-10 Force max component initial, final = 0.362742 2.40147e-10 Final line search alpha, max atom move = 1 2.40147e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73704 | 0.73704 | 0.73704 | 0.0 | 82.13 Neigh | 0.074016 | 0.074016 | 0.074016 | 0.0 | 8.25 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 2.43 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.07 Other | | 0.06381 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1013500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013500 -408.27629 -408.27629 -178.19223 130.1186 -106.8019 -557.89341 -408.27629 0 1013600 -408.27768 -408.27768 2.5514356 2.1995196 8.2426043 -2.7878171 -408.27768 0 1013700 -408.2777 -408.2777 -2.5341456 -1.2788997 -2.6764356 -3.6471016 -408.2777 0 1013800 -408.2777 -408.2777 0.16569906 -0.043094554 0.76474069 -0.22454896 -408.2777 0 1013900 -408.2777 -408.2777 0.14472874 0.22403744 0.23723382 -0.027085024 -408.2777 0 1014000 -408.2777 -408.2777 -0.00067034427 -0.0005711383 -0.00085964912 -0.00058024538 -408.2777 0 1014100 -408.2777 -408.2777 -2.1915927e-08 -9.0383672e-07 -3.0311299e-08 8.6840023e-07 -408.2777 0 1014200 -408.2777 -408.2777 -1.5996989e-08 7.8465001e-08 -7.3024498e-08 -5.3431471e-08 -408.2777 0 1014300 -408.2777 -408.2777 4.3776388e-09 5.6345012e-09 4.313874e-10 7.0670278e-09 -408.2777 0 1014334 -408.2777 -408.2777 1.152365e-08 2.3508971e-08 4.212265e-09 6.8497125e-09 -408.2777 0 Loop time of 1.47842 on 1 procs for 834 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 = -408.27629094 -408.277698939 -408.277698939 Force two-norm initial, final = 0.51841 2.22973e-11 Force max component initial, final = 0.477888 2.01316e-11 Final line search alpha, max atom move = 1 2.01316e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 85.96 Neigh | 0.046318 | 0.046318 | 0.046318 | 0.0 | 3.13 Comm | 0.030162 | 0.030162 | 0.030162 | 0.0 | 2.04 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.13 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1014334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014334 -408.33152 -408.33152 -215.29327 156.18244 -130.33885 -671.72341 -408.33152 0 1014400 -408.3335 -408.3335 88.694327 109.51956 102.90786 53.655562 -408.3335 0 1014500 -408.33358 -408.33358 -1.1960441 0.084677807 -1.9880569 -1.6847533 -408.33358 0 1014600 -408.33358 -408.33358 -1.166407 -1.4649548 -2.3564343 0.32216824 -408.33358 0 1014700 -408.33358 -408.33358 0.065702229 -0.14778056 -0.012611687 0.35749893 -408.33358 0 1014800 -408.33358 -408.33358 0.0097585167 0.031570721 -0.13840369 0.13610851 -408.33358 0 1014900 -408.33358 -408.33358 0.0035116313 0.0045794706 0.0020308975 0.0039245256 -408.33358 0 1014957 -408.33358 -408.33358 -5.9333071e-06 1.3630821e-06 -8.6726794e-06 -1.0490324e-05 -408.33358 0 Loop time of 0.752087 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.331519872 -408.333578281 -408.333578281 Force two-norm initial, final = 0.624264 2.42579e-08 Force max component initial, final = 0.575294 8.98527e-09 Final line search alpha, max atom move = 1 8.98527e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62491 | 0.62491 | 0.62491 | 0.0 | 83.09 Neigh | 0.044121 | 0.044121 | 0.044121 | 0.0 | 5.87 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.95 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.08 Other | | 0.06011 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1014957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014957 -408.39387 -408.39387 -236.84606 180.88252 -146.97956 -744.44115 -408.39387 0 1015000 -408.39629 -408.39629 17.814211 -24.542387 32.01207 45.972949 -408.39629 0 1015100 -408.39645 -408.39645 -1.2863457 -0.043306475 -2.0126294 -1.8031012 -408.39645 0 1015200 -408.39646 -408.39646 2.2980109 3.191182 0.68455397 3.0182966 -408.39646 0 1015300 -408.39646 -408.39646 1.1914117 1.1179823 1.9515 0.50475273 -408.39646 0 1015400 -408.39646 -408.39646 -0.0036869638 -0.0012312911 0.00067137869 -0.010500979 -408.39646 0 1015470 -408.39646 -408.39646 -0.00059222875 -0.00086941718 -0.000639703 -0.00026756607 -408.39646 0 Loop time of 0.871335 on 1 procs for 513 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 = -408.393866009 -408.396458684 -408.396458684 Force two-norm initial, final = 0.694272 9.88195e-07 Force max component initial, final = 0.63744 7.44135e-07 Final line search alpha, max atom move = 1 7.44135e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73343 | 0.73343 | 0.73343 | 0.0 | 84.17 Neigh | 0.056823 | 0.056823 | 0.056823 | 0.0 | 6.52 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.0583 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015470 -408.46075 -408.46075 -249.45068 190.24754 -157.68112 -780.91847 -408.46075 0 1015500 -408.46333 -408.46333 -74.887076 -136.71087 -70.939365 -17.01099 -408.46333 0 1015600 -408.46363 -408.46363 -8.8558791 -8.9293693 -10.00656 -7.6317075 -408.46363 0 1015700 -408.46365 -408.46365 -2.7947722 -4.7210428 -0.47034493 -3.1929289 -408.46365 0 1015800 -408.46365 -408.46365 0.43882019 0.61715319 0.59413067 0.10517671 -408.46365 0 1015900 -408.46365 -408.46365 0.018583257 0.00090972258 0.027229513 0.027610534 -408.46365 0 1015941 -408.46365 -408.46365 -0.044658032 -0.038662836 -0.078319794 -0.016991467 -408.46365 0 Loop time of 0.745437 on 1 procs for 471 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 = -408.460747394 -408.463650069 -408.463650069 Force two-norm initial, final = 0.729284 7.80061e-05 Force max component initial, final = 0.668524 6.70383e-05 Final line search alpha, max atom move = 1 6.70383e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61598 | 0.61598 | 0.61598 | 0.0 | 82.63 Neigh | 0.047422 | 0.047422 | 0.047422 | 0.0 | 6.36 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 2.95 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.08 Other | | 0.05935 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015941 -408.52729 -408.52729 -242.88822 193.38296 -158.62675 -763.42087 -408.52729 0 1016000 -408.53063 -408.53063 -9.5277402 -13.793734 -25.147411 10.357924 -408.53063 0 1016100 -408.53071 -408.53071 13.811067 7.6877329 23.127816 10.617653 -408.53071 0 1016200 -408.53071 -408.53071 -0.50301945 -0.89079548 0.71532817 -1.333591 -408.53071 0 1016300 -408.53071 -408.53071 0.11803026 -0.053800816 -0.11097909 0.51887068 -408.53071 0 1016370 -408.53071 -408.53071 0.018275191 -0.025027951 0.023125514 0.05672801 -408.53071 0 Loop time of 0.8988 on 1 procs for 429 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 = -408.527292596 -408.530714228 -408.530714228 Force two-norm initial, final = 0.715476 5.92428e-05 Force max component initial, final = 0.653395 4.85598e-05 Final line search alpha, max atom move = 1 4.85598e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75791 | 0.75791 | 0.75791 | 0.0 | 84.32 Neigh | 0.058609 | 0.058609 | 0.058609 | 0.0 | 6.52 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 2.95 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.05 Other | | 0.05517 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 1016370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016370 -408.58842 -408.58842 -216.87353 179.70578 -148.04958 -682.2768 -408.58842 0 1016400 -408.59048 -408.59048 -13.467633 -32.664575 -17.698066 9.9597423 -408.59048 0 1016500 -408.59069 -408.59069 -0.94446773 -4.3743686 -2.1375775 3.6785429 -408.59069 0 1016600 -408.5907 -408.5907 -0.65732094 -0.57423502 -0.7089068 -0.68882101 -408.5907 0 1016700 -408.5907 -408.5907 -0.5329455 -0.69527469 -0.94793251 0.044370713 -408.5907 0 1016800 -408.5907 -408.5907 0.39500021 -0.074522688 0.65040319 0.60912014 -408.5907 0 1016900 -408.5907 -408.5907 -0.00063459749 0.0015480895 0.00048021706 -0.003932099 -408.5907 0 1017000 -408.5907 -408.5907 3.9699527e-05 2.7931858e-05 3.8558346e-05 5.2608376e-05 -408.5907 0 1017047 -408.5907 -408.5907 6.5383482e-07 7.1087831e-07 3.1234203e-07 9.3828411e-07 -408.5907 0 Loop time of 0.790023 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.588417309 -408.590699121 -408.590699121 Force two-norm initial, final = 0.642197 1.6923e-09 Force max component initial, final = 0.583817 8.03e-10 Final line search alpha, max atom move = 1 8.03e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65992 | 0.65992 | 0.65992 | 0.0 | 83.53 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 5.42 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 2.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.0632 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 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 : 1017047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017047 -408.63607 -408.63607 -168.18382 149.43939 -124.14807 -529.84277 -408.63607 0 1017100 -408.63741 -408.63741 -15.321713 -21.336732 -8.9202604 -15.708146 -408.63741 0 1017200 -408.63746 -408.63746 1.6392143 2.1588609 1.1270821 1.6316999 -408.63746 0 1017300 -408.63746 -408.63746 0.0054403737 -0.41230195 0.14343971 0.28518336 -408.63746 0 1017400 -408.63746 -408.63746 -5.4522047e-05 0.002229867 0.0060379019 -0.0084313351 -408.63746 0 1017500 -408.63746 -408.63746 5.0929159e-08 5.2443431e-08 -2.5791996e-07 3.58264e-07 -408.63746 0 1017600 -408.63746 -408.63746 9.4795069e-08 7.2800502e-08 1.7588999e-07 3.5694716e-08 -408.63746 0 1017641 -408.63746 -408.63746 -7.1196171e-09 -1.9543971e-08 9.0150637e-09 -1.0829944e-08 -408.63746 0 Loop time of 0.696607 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.636073543 -408.637462224 -408.637462224 Force two-norm initial, final = 0.502676 2.0942e-11 Force max component initial, final = 0.453296 1.67144e-11 Final line search alpha, max atom move = 1 1.67144e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59125 | 0.59125 | 0.59125 | 0.0 | 84.88 Neigh | 0.027705 | 0.027705 | 0.027705 | 0.0 | 3.98 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.08 Other | | 0.05666 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 1017641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017641 -408.66402 -408.66402 -96.754464 105.14395 -86.092651 -309.31469 -408.66402 0 1017700 -408.66449 -408.66449 -68.900346 -64.568851 -70.817461 -71.314726 -408.66449 0 1017800 -408.6645 -408.6645 -1.733311 -1.1792812 -2.1112956 -1.9093562 -408.6645 0 1017900 -408.6645 -408.6645 -1.0521567 -1.0186342 -0.85099937 -1.2868364 -408.6645 0 1018000 -408.6645 -408.6645 0.2687701 0.21158487 0.31504495 0.27968047 -408.6645 0 1018100 -408.6645 -408.6645 9.7711757e-05 0.00019959615 5.3163417e-05 4.0375698e-05 -408.6645 0 1018200 -408.6645 -408.6645 1.1320438e-05 1.1958522e-05 1.1166803e-05 1.0835989e-05 -408.6645 0 1018300 -408.6645 -408.6645 -3.3849493e-09 -6.0650045e-08 -6.7889583e-08 1.1838478e-07 -408.6645 0 1018353 -408.6645 -408.6645 -4.6048523e-09 -2.4738699e-08 -6.821215e-09 1.7745357e-08 -408.6645 0 Loop time of 0.814009 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.664023911 -408.664500561 -408.664500561 Force two-norm initial, final = 0.300511 2.75294e-11 Force max component initial, final = 0.26459 2.11569e-11 Final line search alpha, max atom move = 1 2.11569e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 86.66 Neigh | 0.016122 | 0.016122 | 0.016122 | 0.0 | 1.98 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 2.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06835 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 1018353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018353 -408.66792 -408.66792 -12.227763 43.626319 -40.552702 -39.756908 -408.66792 0 1018400 -408.66792 -408.66792 1.0618243 1.046108 1.2931553 0.84620969 -408.66792 0 1018500 -408.66792 -408.66792 0.46849928 0.54031168 0.38568653 0.47949962 -408.66792 0 1018600 -408.66792 -408.66792 -0.10421312 -0.31463728 -0.020059389 0.022057295 -408.66792 0 1018700 -408.66792 -408.66792 0.0050667112 -0.17087001 0.10005692 0.086013227 -408.66792 0 1018800 -408.66792 -408.66792 0.00030570095 -0.013062514 -0.0045946882 0.018574305 -408.66792 0 1018808 -408.66792 -408.66792 5.2364844e-05 -0.00069862067 0.00049997044 0.00035574477 -408.66792 0 Loop time of 0.54058 on 1 procs for 455 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 = -408.667915285 -408.6679247 -408.6679247 Force two-norm initial, final = 0.0622102 3.09867e-06 Force max component initial, final = 0.0373154 6.55713e-07 Final line search alpha, max atom move = 1 6.55713e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47268 | 0.47268 | 0.47268 | 0.0 | 87.44 Neigh | 0.0056241 | 0.0056241 | 0.0056241 | 0.0 | 1.04 Comm | 0.015174 | 0.015174 | 0.015174 | 0.0 | 2.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.08 Other | | 0.04655 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 1018808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018808 -408.64649 -408.64649 77.649976 -26.130505 11.553592 247.52684 -408.64649 0 1018813 -408.64656 -408.64656 -122.23303 -209.01414 -278.59989 120.91494 -408.64656 0 Loop time of 0.0290301 on 1 procs for 5 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.646490774 -408.646556203 -408.646556203 Force two-norm initial, final = 0.223059 0.319383 Force max component initial, final = 0.211718 0.2383 Final line search alpha, max atom move = 8.09817e-08 1.9298e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023988 | 0.023988 | 0.023988 | 0.0 | 82.63 Neigh | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 6.55 Comm | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002251 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1018813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018813 -408.60049 -408.60049 46.417453 -296.42054 -212.96967 648.64257 -408.60049 0 1018900 -408.60295 -408.60295 -6.2780219 -5.0471456 -6.9100874 -6.8768326 -408.60295 0 1019000 -408.60297 -408.60297 0.3455086 1.1926791 -0.26053601 0.10438271 -408.60297 0 1019100 -408.60297 -408.60297 0.21218514 0.12191816 0.0067872735 0.50784999 -408.60297 0 1019200 -408.60297 -408.60297 -0.0013316514 -0.0013725729 -0.0014436958 -0.0011786855 -408.60297 0 1019207 -408.60297 -408.60297 2.1644166e-05 -0.00010191349 -0.00014790255 0.00031474854 -408.60297 0 Loop time of 0.460971 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.600489771 -408.602965684 -408.602965684 Force two-norm initial, final = 0.664541 4.61055e-07 Force max component initial, final = 0.554884 2.69166e-07 Final line search alpha, max atom move = 1 2.69166e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38082 | 0.38082 | 0.38082 | 0.0 | 82.61 Neigh | 0.029544 | 0.029544 | 0.029544 | 0.0 | 6.41 Comm | 0.013754 | 0.013754 | 0.013754 | 0.0 | 2.98 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.08 Other | | 0.0364 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019207 -408.53994 -408.53994 233.85022 -136.67619 101.29154 736.93531 -408.53994 0 1019300 -408.54235 -408.54235 -1.8296586 -0.9423842 -2.1529909 -2.3936006 -408.54235 0 1019400 -408.54235 -408.54235 0.77336119 1.4862911 -0.31851411 1.1523065 -408.54235 0 1019500 -408.54235 -408.54235 -0.077714602 -0.27020572 -0.31680449 0.3538664 -408.54235 0 1019600 -408.54235 -408.54235 0.00013170128 -0.0021303115 -0.00086961007 0.0033950254 -408.54235 0 1019700 -408.54235 -408.54235 -1.2232211e-07 -1.5291783e-06 9.2892582e-07 2.3328619e-07 -408.54235 0 1019740 -408.54235 -408.54235 -5.4584767e-08 -5.588084e-08 -5.3294607e-08 -5.4578853e-08 -408.54235 0 Loop time of 0.639915 on 1 procs for 533 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 = -408.5399411 -408.542348612 -408.542348612 Force two-norm initial, final = 0.675058 9.75054e-11 Force max component initial, final = 0.630446 4.78255e-11 Final line search alpha, max atom move = 1 4.78255e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 83.58 Neigh | 0.033434 | 0.033434 | 0.033434 | 0.0 | 5.22 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 2.95 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.08 Other | | 0.05215 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1019740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019740 -408.46873 -408.46873 275.72287 -168.35995 127.9198 867.60877 -408.46873 0 1019800 -408.47197 -408.47197 48.749898 44.582736 53.439445 48.227513 -408.47197 0 1019900 -408.47203 -408.47203 -0.56289379 -0.29759912 1.2102391 -2.6013214 -408.47203 0 1020000 -408.47203 -408.47203 -1.4299776 -1.282649 -3.1170662 0.10978229 -408.47203 0 1020100 -408.47203 -408.47203 -0.63193444 -0.57546058 -0.6731328 -0.64720994 -408.47203 0 1020200 -408.47203 -408.47203 -0.046806889 -0.048547684 -0.019286585 -0.072586398 -408.47203 0 1020236 -408.47203 -408.47203 -0.0052158473 -0.010083673 0.0061484705 -0.01171234 -408.47203 0 Loop time of 0.616344 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.468728903 -408.472032348 -408.472032348 Force two-norm initial, final = 0.797088 1.43327e-05 Force max component initial, final = 0.742377 1.00201e-05 Final line search alpha, max atom move = 1 1.00201e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50128 | 0.50128 | 0.50128 | 0.0 | 81.33 Neigh | 0.047288 | 0.047288 | 0.047288 | 0.0 | 7.67 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 3.03 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.08 Other | | 0.04853 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 1020236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020236 -408.39497 -408.39497 291.86998 -189.50141 140.66456 924.44679 -408.39497 0 1020300 -408.39854 -408.39854 4.5368776 -9.7484561 23.998789 -0.63969968 -408.39854 0 1020400 -408.39866 -408.39866 -0.21937513 -1.3233522 2.1865202 -1.5212934 -408.39866 0 1020500 -408.39866 -408.39866 -0.5864756 -0.26653479 -1.0621555 -0.43073654 -408.39866 0 1020600 -408.39866 -408.39866 4.0804889e-05 -0.0018619048 -0.00093023661 0.0029145561 -408.39866 0 1020700 -408.39866 -408.39866 8.0846396e-09 5.2901521e-09 -2.9251786e-08 4.8215553e-08 -408.39866 0 1020729 -408.39866 -408.39866 -3.1724294e-08 2.8514334e-08 -4.2109748e-08 -8.1577467e-08 -408.39866 0 Loop time of 0.58551 on 1 procs for 493 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 = -408.394971035 -408.398656962 -408.398656962 Force two-norm initial, final = 0.85112 1.15318e-10 Force max component initial, final = 0.791191 6.98073e-11 Final line search alpha, max atom move = 1 6.98073e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49072 | 0.49072 | 0.49072 | 0.0 | 83.81 Neigh | 0.029742 | 0.029742 | 0.029742 | 0.0 | 5.08 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 2.94 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.08 Other | | 0.04729 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 1020729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020729 -408.4401 -408.4401 -161.5889 -46.954757 65.397587 -503.20953 -408.4401 0 1020800 -408.44124 -408.44124 9.1282346 8.8674534 9.7657848 8.7514658 -408.44124 0 1020900 -408.44127 -408.44127 -1.0117931 -1.3390259 1.5804405 -3.276794 -408.44127 0 1021000 -408.44127 -408.44127 -0.009442994 0.14706978 -0.20100608 0.02560732 -408.44127 0 1021100 -408.44127 -408.44127 -0.00038851234 -0.00037003106 -0.00040444677 -0.0003910592 -408.44127 0 1021200 -408.44127 -408.44127 -3.4079348e-08 2.8025143e-07 2.870622e-07 -6.6955168e-07 -408.44127 0 1021262 -408.44127 -408.44127 4.1087161e-09 1.2500547e-09 1.2215902e-08 -1.1398086e-09 -408.44127 0 Loop time of 0.666971 on 1 procs for 533 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 = -408.440095973 -408.441270556 -408.441270556 Force two-norm initial, final = 0.45501 1.236e-11 Force max component initial, final = 0.430781 1.04552e-11 Final line search alpha, max atom move = 1 1.04552e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54205 | 0.54205 | 0.54205 | 0.0 | 81.27 Neigh | 0.044388 | 0.044388 | 0.044388 | 0.0 | 6.66 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 2.72 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.08 Other | | 0.06176 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 1021262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021262 -408.36952 -408.36952 274.33665 -202.78909 161.06347 864.73557 -408.36952 0 1021300 -408.37253 -408.37253 -62.004836 109.88112 -257.49548 -38.400151 -408.37253 0 1021313 -408.37259 -408.37259 -1.7031251 50.24191 -28.491994 -26.859292 -408.37259 0 Loop time of 0.099864 on 1 procs for 51 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.369517931 -408.372593283 -408.372593283 Force two-norm initial, final = 0.804333 0.0559667 Force max component initial, final = 0.740163 0.0430261 Final line search alpha, max atom move = 3.8147e-06 1.64131e-07 Iterations, force evaluations = 51 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070714 | 0.070714 | 0.070714 | 0.0 | 70.81 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 18.68 Comm | 0.0034723 | 0.0034723 | 0.0034723 | 0.0 | 3.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.07 Other | | 0.006927 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 1021313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021313 -408.3052 -408.3052 260.51996 -142.74465 122.75761 801.54693 -408.3052 0 1021400 -408.30856 -408.30856 -9.3035605 -12.267999 -17.661009 2.0183267 -408.30856 0 1021500 -408.30864 -408.30864 0.36153018 0.96605998 2.8951068 -2.7765763 -408.30864 0 1021600 -408.30864 -408.30864 -1.0102469 2.8994278 -3.7194689 -2.2106996 -408.30864 0 1021700 -408.30864 -408.30864 -0.86703766 -0.066587668 -1.215948 -1.3185773 -408.30864 0 1021800 -408.30864 -408.30864 -0.056489535 -0.044883623 -0.082932346 -0.041652636 -408.30864 0 1021900 -408.30864 -408.30864 -0.064342207 -0.062791309 -0.078107067 -0.052128246 -408.30864 0 1022000 -408.30864 -408.30864 -0.0077149914 -0.014527742 -0.012314875 0.0036976432 -408.30864 0 1022009 -408.30864 -408.30864 0.053353777 0.083943001 0.029598222 0.046520109 -408.30864 0 Loop time of 0.804718 on 1 procs for 696 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 = -408.305200944 -408.308639269 -408.308639269 Force two-norm initial, final = 0.736924 9.08847e-05 Force max component initial, final = 0.686239 7.18949e-05 Final line search alpha, max atom move = 1 7.18949e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68082 | 0.68082 | 0.68082 | 0.0 | 84.60 Neigh | 0.035562 | 0.035562 | 0.035562 | 0.0 | 4.42 Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 2.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.08 Other | | 0.0644 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1022009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022009 -408.25109 -408.25109 226.15123 -167.37753 128.04957 717.78165 -408.25109 0 1022100 -408.25306 -408.25306 8.6518682 10.232681 6.9713369 8.7515871 -408.25306 0 1022200 -408.25308 -408.25308 2.3639726 0.84997806 2.4149559 3.8269839 -408.25308 0 1022300 -408.25308 -408.25308 0.13392953 0.46145053 0.19862081 -0.25828274 -408.25308 0 1022400 -408.25308 -408.25308 -0.027064061 -0.15565661 -0.063358628 0.13782305 -408.25308 0 1022500 -408.25308 -408.25308 -0.020601053 0.058217813 0.0059391803 -0.12596015 -408.25308 0 1022600 -408.25308 -408.25308 -0.0096440576 -0.027501219 -0.0099837322 0.0085527787 -408.25308 0 1022700 -408.25308 -408.25308 0.034304927 0.081617264 0.035430841 -0.014133323 -408.25308 0 1022800 -408.25308 -408.25308 -0.00032670874 -0.00017573443 -0.00039865164 -0.00040574016 -408.25308 0 1022900 -408.25308 -408.25308 -4.6209758e-07 -3.9323488e-07 -1.8338608e-07 -8.0967177e-07 -408.25308 0 1022956 -408.25308 -408.25308 6.9431127e-10 1.4553383e-08 4.9444107e-09 -1.741486e-08 -408.25308 0 Loop time of 1.15341 on 1 procs for 947 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 = -408.251092911 -408.253075698 -408.253075698 Force two-norm initial, final = 0.665999 2.0109e-11 Force max component initial, final = 0.614668 1.49117e-11 Final line search alpha, max atom move = 1 1.49117e-11 Iterations, force evaluations = 947 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98893 | 0.98893 | 0.98893 | 0.0 | 85.74 Neigh | 0.03504 | 0.03504 | 0.03504 | 0.0 | 3.04 Comm | 0.032824 | 0.032824 | 0.032824 | 0.0 | 2.85 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.08 Other | | 0.09549 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022956 -408.20615 -408.20615 187.18031 -133.76135 104.01606 591.28621 -408.20615 0 1023000 -408.20755 -408.20755 9.1128741 9.0819658 12.024444 6.2322122 -408.20755 0 1023100 -408.20762 -408.20762 -0.063157778 1.3001523 -2.6141993 1.1245737 -408.20762 0 1023200 -408.20762 -408.20762 -0.033626776 0.011196827 -0.046714514 -0.06536264 -408.20762 0 1023300 -408.20762 -408.20762 -0.039517117 -0.15253294 0.020286771 0.013694819 -408.20762 0 1023400 -408.20762 -408.20762 0.0012891852 0.0030106066 -0.00062250303 0.0014794519 -408.20762 0 1023409 -408.20762 -408.20762 -3.1570478e-05 -0.0017617894 0.0019555272 -0.00028844919 -408.20762 0 Loop time of 0.684085 on 1 procs for 453 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 = -408.206154156 -408.207624703 -408.207624703 Force two-norm initial, final = 0.547464 2.27693e-06 Force max component initial, final = 0.506451 1.67518e-06 Final line search alpha, max atom move = 1 1.67518e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57235 | 0.57235 | 0.57235 | 0.0 | 83.67 Neigh | 0.03322 | 0.03322 | 0.03322 | 0.0 | 4.86 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.54 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.07 Other | | 0.06056 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023409 -408.17273 -408.17273 140.87698 -101.29222 79.697738 444.22542 -408.17273 0 1023500 -408.17354 -408.17354 7.7058171 -15.921053 9.9200191 29.118485 -408.17354 0 1023600 -408.17356 -408.17356 0.26382162 0.53939301 0.31088251 -0.058810654 -408.17356 0 1023700 -408.17356 -408.17356 0.22667806 0.66696505 -0.35228301 0.36535215 -408.17356 0 1023800 -408.17356 -408.17356 -0.037711184 -0.010028535 -0.052057824 -0.051047195 -408.17356 0 1023900 -408.17356 -408.17356 0.00022174011 -0.0010979663 0.0021449355 -0.00038174882 -408.17356 0 1024000 -408.17356 -408.17356 -6.4509948e-08 3.021717e-06 1.8288303e-07 -3.3981298e-06 -408.17356 0 1024100 -408.17356 -408.17356 6.5726878e-08 2.7637133e-07 -9.7653151e-08 1.8462455e-08 -408.17356 0 1024200 -408.17356 -408.17356 -3.2208295e-08 -4.0147894e-08 -2.150839e-08 -3.4968601e-08 -408.17356 0 1024207 -408.17356 -408.17356 -2.8759557e-10 -2.1721564e-09 -6.4900504e-10 1.9583748e-09 -408.17356 0 Loop time of 1.27263 on 1 procs for 798 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.172726223 -408.173557333 -408.173557333 Force two-norm initial, final = 0.411534 5.32046e-12 Force max component initial, final = 0.380557 1.86124e-12 Final line search alpha, max atom move = 1 1.86124e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97517 | 0.97517 | 0.97517 | 0.0 | 76.63 Neigh | 0.13155 | 0.13155 | 0.13155 | 0.0 | 10.34 Comm | 0.030623 | 0.030623 | 0.030623 | 0.0 | 2.41 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.07 Other | | 0.1342 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 1024207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024207 -408.15149 -408.15149 89.573705 -64.298489 51.060149 281.95945 -408.15149 0 1024208 -408.15149 -408.15149 89.573705 -64.298489 51.060149 281.95945 -408.15149 0 Loop time of 0.022748 on 1 procs for 1 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.151491698 -408.151491698 -408.151491698 Force two-norm initial, final = 0.261438 0.261438 Force max component initial, final = 0.24158 0.24158 Final line search alpha, max atom move = 1.57906e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018804 | 0.018804 | 0.018804 | 0.0 | 82.66 Neigh | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 6.23 Comm | 0.000705 | 0.000705 | 0.000705 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001803 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 1024208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024208 -408.14219 -408.14219 126.82573 -91.84311 73.396015 398.92428 -408.14219 0 1024300 -408.14288 -408.14288 -4.2342329 -3.2829182 -1.9562779 -7.4635026 -408.14288 0 1024400 -408.14288 -408.14288 -0.19173598 -0.48943891 -0.46664085 0.38087181 -408.14288 0 1024500 -408.14288 -408.14288 -0.053293392 -0.03087508 0.15784669 -0.28685179 -408.14288 0 1024600 -408.14288 -408.14288 0.01722952 0.015369629 0.11572339 -0.07940446 -408.14288 0 1024700 -408.14288 -408.14288 -2.6245023e-05 0.00020695412 -0.00054834875 0.00026265956 -408.14288 0 1024800 -408.14288 -408.14288 3.2859911e-06 -0.00050290842 -0.0002427008 0.00075546718 -408.14288 0 1024900 -408.14288 -408.14288 3.0587205e-06 -1.4666925e-05 -5.3898954e-06 2.9232982e-05 -408.14288 0 1025000 -408.14288 -408.14288 -7.7308066e-10 1.8156036e-08 -1.3091999e-08 -7.38328e-09 -408.14288 0 1025072 -408.14288 -408.14288 -1.6193765e-08 -1.4096173e-08 -3.6446263e-09 -3.0840497e-08 -408.14288 0 Loop time of 1.20218 on 1 procs for 864 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 = -408.142193494 -408.142883439 -408.142883439 Force two-norm initial, final = 0.370515 3.09028e-11 Force max component initial, final = 0.341795 2.64227e-11 Final line search alpha, max atom move = 1 2.64227e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 86.55 Neigh | 0.017689 | 0.017689 | 0.017689 | 0.0 | 1.47 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 2.54 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.08 Other | | 0.1123 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1025072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025072 -408.1463 -408.1463 -13.703197 11.196323 -7.8280536 -44.477859 -408.1463 0 1025100 -408.14631 -408.14631 -0.98570058 -0.82434477 -2.0272573 -0.10549966 -408.14631 0 1025200 -408.14631 -408.14631 0.21665937 -0.39623189 0.57681804 0.46939197 -408.14631 0 1025300 -408.14631 -408.14631 0.6349817 0.72244804 0.87353762 0.30895943 -408.14631 0 1025400 -408.14631 -408.14631 0.00050970231 0.12655408 -0.15955457 0.034529592 -408.14631 0 1025500 -408.14631 -408.14631 0.00059258301 0.00053309537 0.0005817775 0.00066287615 -408.14631 0 1025600 -408.14631 -408.14631 1.4695988e-05 1.5703873e-05 9.8240377e-06 1.8560052e-05 -408.14631 0 1025700 -408.14631 -408.14631 2.468812e-08 2.6692108e-08 7.1119005e-08 -2.3746751e-08 -408.14631 0 1025800 -408.14631 -408.14631 -1.5483777e-08 -8.0050351e-09 -1.5208802e-08 -2.3237493e-08 -408.14631 0 1025836 -408.14631 -408.14631 2.1628425e-09 5.0896633e-09 4.0681653e-09 -2.6693012e-09 -408.14631 0 Loop time of 0.964819 on 1 procs for 764 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 = -408.146304625 -408.146313115 -408.146313115 Force two-norm initial, final = 0.0413583 7.35273e-12 Force max component initial, final = 0.038113 4.36122e-12 Final line search alpha, max atom move = 1 4.36122e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84708 | 0.84708 | 0.84708 | 0.0 | 87.80 Neigh | 0.004581 | 0.004581 | 0.004581 | 0.0 | 0.47 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 2.78 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.08533 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 1025836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025836 -408.16262 -408.16262 -67.281311 43.66872 -36.635808 -208.87684 -408.16262 0 1025900 -408.1628 -408.1628 -16.712425 -31.258036 -1.4596899 -17.419549 -408.1628 0 1025995 -408.16281 -408.16281 -0.13605684 -0.12992776 -0.23204435 -0.046198426 -408.16281 0 Loop time of 0.283341 on 1 procs for 159 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 = -408.162619134 -408.162806352 -408.162806352 Force two-norm initial, final = 0.192475 0.000264906 Force max component initial, final = 0.178984 0.000198825 Final line search alpha, max atom move = 1 0.000198825 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21063 | 0.21063 | 0.21063 | 0.0 | 74.34 Neigh | 0.018389 | 0.018389 | 0.018389 | 0.0 | 6.49 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 7.72 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.07 Other | | 0.03224 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1025995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025995 -408.1904 -408.1904 -111.6601 84.510566 -62.67694 -356.81392 -408.1904 0 1026000 -408.19073 -408.19073 -72.032518 -128.96779 238.75209 -325.88186 -408.19073 0 1026100 -408.19135 -408.19135 -2.887099 -4.3930344 -6.5082265 2.2399639 -408.19135 0 1026200 -408.19135 -408.19135 1.835928 1.308249 2.3374803 1.8620548 -408.19135 0 1026300 -408.19135 -408.19135 0.64616091 1.5437132 -0.33036581 0.72513534 -408.19135 0 1026400 -408.19135 -408.19135 0.10985929 -0.23158399 0.036225428 0.52493642 -408.19135 0 1026500 -408.19135 -408.19135 0.0074287472 0.0044314642 0.01148278 0.0063719978 -408.19135 0 1026600 -408.19135 -408.19135 0.00077494792 0.00065668275 0.00095470753 0.00071345348 -408.19135 0 1026700 -408.19135 -408.19135 -1.3114076e-07 -3.9475619e-07 1.5046626e-07 -1.4913235e-07 -408.19135 0 1026776 -408.19135 -408.19135 -3.5321405e-08 -4.3809704e-07 9.8396823e-08 2.33736e-07 -408.19135 0 Loop time of 1.09936 on 1 procs for 781 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 = -408.190399717 -408.191351486 -408.191351486 Force two-norm initial, final = 0.33098 4.35726e-10 Force max component initial, final = 0.305728 3.75304e-10 Final line search alpha, max atom move = 1 3.75304e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94598 | 0.94598 | 0.94598 | 0.0 | 86.05 Neigh | 0.01866 | 0.01866 | 0.01866 | 0.0 | 1.70 Comm | 0.026345 | 0.026345 | 0.026345 | 0.0 | 2.40 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.07 Other | | 0.1074 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026776 -408.23023 -408.23023 -156.57847 116.86189 -88.214083 -498.38321 -408.23023 0 1026800 -408.2312 -408.2312 -27.495268 -61.70632 7.5532567 -28.332741 -408.2312 0 1026900 -408.23134 -408.23134 0.059780293 4.1323832 0.58269049 -4.5357328 -408.23134 0 1027000 -408.23134 -408.23134 -0.30135117 -0.49052766 -0.15369629 -0.25982956 -408.23134 0 1027100 -408.23134 -408.23134 -0.068462604 -0.16110228 -0.10094563 0.056660098 -408.23134 0 1027200 -408.23134 -408.23134 0.0082776634 0.11536474 -0.081486923 -0.0090448232 -408.23134 0 1027300 -408.23134 -408.23134 4.1533992e-05 0.00012346677 -2.0140733e-05 2.1275939e-05 -408.23134 0 1027400 -408.23134 -408.23134 1.3012665e-07 -1.1773078e-06 8.4496789e-07 7.2271989e-07 -408.23134 0 1027456 -408.23134 -408.23134 -3.5889105e-08 -9.607881e-08 -1.7690861e-07 1.653201e-07 -408.23134 0 Loop time of 1.52176 on 1 procs for 680 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 = -408.230226704 -408.231344066 -408.231344066 Force two-norm initial, final = 0.462195 2.2672e-10 Force max component initial, final = 0.42698 1.51545e-10 Final line search alpha, max atom move = 1 1.51545e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 84.43 Neigh | 0.069783 | 0.069783 | 0.069783 | 0.0 | 4.59 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 1.73 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.05 Other | | 0.1399 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 1027456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027456 -408.28072 -408.28072 -198.20997 140.0841 -110.13931 -624.5747 -408.28072 0 1027500 -408.28241 -408.28241 7.5473028 30.919981 -44.61989 36.341817 -408.28241 0 1027600 -408.28249 -408.28249 -1.3493394 0.37856511 -0.56540997 -3.8611735 -408.28249 0 1027700 -408.28249 -408.28249 -1.8556375 0.29407874 -3.7138899 -2.1471014 -408.28249 0 1027800 -408.28249 -408.28249 -1.4686793 -1.0811492 -1.0119694 -2.3129193 -408.28249 0 1027900 -408.28249 -408.28249 0.04259939 -0.18581354 0.75546672 -0.44185501 -408.28249 0 1028000 -408.28249 -408.28249 0.00080620781 0.00025541429 -0.0062045247 0.0083677339 -408.28249 0 1028100 -408.28249 -408.28249 3.3275795e-06 -4.9475335e-05 0.0003895915 -0.00033013343 -408.28249 0 1028200 -408.28249 -408.28249 -4.8216631e-06 -5.7499636e-06 -3.9570533e-06 -4.7579723e-06 -408.28249 0 1028300 -408.28249 -408.28249 3.6968868e-08 5.8822781e-08 3.7787435e-08 1.4296389e-08 -408.28249 0 1028344 -408.28249 -408.28249 1.2938786e-09 3.2263185e-09 7.9154358e-10 -1.3622611e-10 -408.28249 0 Loop time of 1.65941 on 1 procs for 888 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 = -408.280720587 -408.282494035 -408.282494035 Force two-norm initial, final = 0.577997 4.16777e-12 Force max component initial, final = 0.535008 2.76273e-12 Final line search alpha, max atom move = 1 2.76273e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 85.84 Neigh | 0.038449 | 0.038449 | 0.038449 | 0.0 | 2.32 Comm | 0.056889 | 0.056889 | 0.056889 | 0.0 | 3.43 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.06 Other | | 0.1384 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028344 -408.34109 -408.34109 -234.40296 161.03949 -135.47807 -728.77029 -408.34109 0 1028400 -408.34345 -408.34345 -51.690359 -72.124881 -15.052846 -67.893349 -408.34345 0 1028500 -408.34353 -408.34353 -1.1884576 -0.13441994 -0.25272714 -3.1782257 -408.34353 0 1028600 -408.34353 -408.34353 -0.70048336 -1.4245876 -1.1981801 0.52131756 -408.34353 0 1028700 -408.34353 -408.34353 0.011711077 -0.11998376 -0.085321939 0.24043893 -408.34353 0 1028800 -408.34353 -408.34353 -0.0029702678 -0.0085544586 -0.0046928263 0.0043364815 -408.34353 0 1028850 -408.34353 -408.34353 -0.046212243 0.02417835 -0.024781635 -0.13803344 -408.34353 0 Loop time of 0.665889 on 1 procs for 506 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 = -408.34109485 -408.343531436 -408.343531436 Force two-norm initial, final = 0.674929 0.000124815 Force max component initial, final = 0.62414 0.000118229 Final line search alpha, max atom move = 1 0.000118229 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54939 | 0.54939 | 0.54939 | 0.0 | 82.50 Neigh | 0.041585 | 0.041585 | 0.041585 | 0.0 | 6.25 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.99 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.08 Other | | 0.05438 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028850 -408.40732 -408.40732 -249.95421 181.56535 -145.01803 -786.40996 -408.40732 0 1028900 -408.41008 -408.41008 116.6824 133.8262 106.15888 110.06213 -408.41008 0 1029000 -408.41023 -408.41023 -0.027611931 0.39898838 -1.192263 0.71043886 -408.41023 0 1029100 -408.41023 -408.41023 -0.30078266 -0.31582519 -0.09481591 -0.49170689 -408.41023 0 1029200 -408.41023 -408.41023 -0.38312751 -0.44554714 -0.82062406 0.11678868 -408.41023 0 1029300 -408.41023 -408.41023 0.06412841 0.010649375 0.011617941 0.17011792 -408.41023 0 1029400 -408.41023 -408.41023 0.017105742 -0.010896063 0.051491076 0.010722213 -408.41023 0 1029460 -408.41023 -408.41023 0.0016726138 0.0071084164 0.0033314123 -0.0054219874 -408.41023 0 Loop time of 1.03027 on 1 procs for 610 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.407324816 -408.41023219 -408.41023219 Force two-norm initial, final = 0.73015 1.64413e-05 Force max component initial, final = 0.673352 6.08373e-06 Final line search alpha, max atom move = 1 6.08373e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86742 | 0.86742 | 0.86742 | 0.0 | 84.19 Neigh | 0.052133 | 0.052133 | 0.052133 | 0.0 | 5.06 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 2.38 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.08531 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1029460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029460 -408.4766 -408.4766 -256.67187 184.325 -150.53165 -803.80897 -408.4766 0 1029500 -408.47951 -408.47951 -30.531382 -79.008991 31.246076 -43.83123 -408.47951 0 1029600 -408.47969 -408.47969 -1.1388471 -0.3893246 -3.3861849 0.35896818 -408.47969 0 1029700 -408.47969 -408.47969 -4.0228929 -4.2793948 -2.5576902 -5.2315938 -408.47969 0 1029800 -408.47969 -408.47969 -0.41246768 -0.088255119 -0.15441348 -0.99473446 -408.47969 0 1029900 -408.47969 -408.47969 0.053286812 0.072142511 0.10577818 -0.018060259 -408.47969 0 1030000 -408.47969 -408.47969 0.00070855353 0.00010717571 0.0015205748 0.00049791012 -408.47969 0 1030057 -408.47969 -408.47969 -0.00019111856 -0.00019184903 -0.00024276118 -0.00013874548 -408.47969 0 Loop time of 1.17634 on 1 procs for 597 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.476603896 -408.479694077 -408.479694077 Force two-norm initial, final = 0.746807 2.90483e-07 Force max component initial, final = 0.688087 2.07782e-07 Final line search alpha, max atom move = 1 2.07782e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 85.11 Neigh | 0.039812 | 0.039812 | 0.039812 | 0.0 | 3.38 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 1.93 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.008682 | 0.008682 | 0.008682 | 0.0 | 0.74 Other | | 0.1039 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 1030057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030057 -408.54408 -408.54408 -246.20041 180.19158 -146.12527 -772.66752 -408.54408 0 1030100 -408.54678 -408.54678 -49.301448 -28.792013 -50.611216 -68.501115 -408.54678 0 1030200 -408.54693 -408.54693 0.67165912 -0.035804586 -0.086915206 2.1376972 -408.54693 0 1030300 -408.54693 -408.54693 -0.039300696 0.040087557 -0.08949794 -0.068491705 -408.54693 0 1030400 -408.54693 -408.54693 -0.11543796 -0.49455006 0.011760039 0.13647615 -408.54693 0 1030500 -408.54693 -408.54693 -3.5632001e-05 0.0015915368 -0.0015519824 -0.00014645046 -408.54693 0 1030539 -408.54693 -408.54693 -0.00024713127 -0.00019788406 -0.00020275983 -0.00034074991 -408.54693 0 Loop time of 0.904073 on 1 procs for 482 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.544080549 -408.546932783 -408.546932783 Force two-norm initial, final = 0.718409 3.90232e-07 Force max component initial, final = 0.661274 2.91671e-07 Final line search alpha, max atom move = 1 2.91671e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70681 | 0.70681 | 0.70681 | 0.0 | 78.18 Neigh | 0.071434 | 0.071434 | 0.071434 | 0.0 | 7.90 Comm | 0.045749 | 0.045749 | 0.045749 | 0.0 | 5.06 Output | 0.0081038 | 0.0081038 | 0.0081038 | 0.0 | 0.90 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.07149 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030539 -408.60252 -408.60252 -208.22858 158.20295 -127.97499 -654.91371 -408.60252 0 1030600 -408.60454 -408.60454 19.213577 18.33266 -1.2558919 40.563962 -408.60454 0 1030700 -408.60462 -408.60462 -2.8397349 -4.2163114 -3.532055 -0.77083825 -408.60462 0 1030800 -408.60462 -408.60462 0.5866893 0.92713397 0.54010798 0.29282593 -408.60462 0 1030891 -408.60462 -408.60462 -0.018566961 -0.012735508 0.02255888 -0.065524256 -408.60462 0 Loop time of 0.447566 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.6025157 -408.604621431 -408.604621431 Force two-norm initial, final = 0.611434 7.8511e-05 Force max component initial, final = 0.560374 5.60737e-05 Final line search alpha, max atom move = 1 5.60737e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35077 | 0.35077 | 0.35077 | 0.0 | 78.37 Neigh | 0.049314 | 0.049314 | 0.049314 | 0.0 | 11.02 Comm | 0.013981 | 0.013981 | 0.013981 | 0.0 | 3.12 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.08 Other | | 0.0331 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1030891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030891 -408.64548 -408.64548 -151.11247 119.49648 -97.24771 -475.58618 -408.64548 0 1030900 -408.64626 -408.64626 104.16058 123.68237 162.27129 26.528077 -408.64626 0 1031000 -408.64659 -408.64659 -1.9600678 -2.7008248 -1.3588488 -1.8205298 -408.64659 0 1031100 -408.64659 -408.64659 0.38321352 0.65599781 -0.37398989 0.86763262 -408.64659 0 1031200 -408.64659 -408.64659 0.50615702 0.33114522 1.0782364 0.10908944 -408.64659 0 1031300 -408.64659 -408.64659 -0.0035478931 -0.029360892 -0.027773189 0.046490402 -408.64659 0 1031400 -408.64659 -408.64659 -0.0041635901 -0.0032488887 0.020430409 -0.029672291 -408.64659 0 1031463 -408.64659 -408.64659 0.0013206696 0.0034379557 0.0065112976 -0.0059872445 -408.64659 0 Loop time of 0.776754 on 1 procs for 572 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 = -408.645476689 -408.646592462 -408.646592462 Force two-norm initial, final = 0.445811 9.17977e-06 Force max component initial, final = 0.40686 5.57008e-06 Final line search alpha, max atom move = 1 5.57008e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 85.18 Neigh | 0.028025 | 0.028025 | 0.028025 | 0.0 | 3.61 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 2.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.06678 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1031463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031463 -408.66663 -408.66663 -72.903589 68.134483 -53.681652 -233.1636 -408.66663 0 1031500 -408.66689 -408.66689 -2.8478891 -4.1616363 2.76201 -7.1440411 -408.66689 0 1031600 -408.6669 -408.6669 1.6088466 1.44924 2.2253615 1.1519384 -408.6669 0 1031700 -408.6669 -408.6669 -0.046992911 -0.034664862 -0.047825057 -0.058488815 -408.6669 0 1031800 -408.6669 -408.6669 -0.1093465 -0.077393965 -0.24172081 -0.008924728 -408.6669 0 1031900 -408.6669 -408.6669 -9.0942754e-06 -0.0028091208 0.0023154782 0.00046635983 -408.6669 0 1031909 -408.6669 -408.6669 -0.00034669591 -0.00043286726 -0.00048288879 -0.00012433166 -408.6669 0 Loop time of 0.634317 on 1 procs for 446 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 = -408.666631942 -408.666901161 -408.666901161 Force two-norm initial, final = 0.221719 6.65949e-07 Force max component initial, final = 0.199445 4.1305e-07 Final line search alpha, max atom move = 1 4.1305e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55181 | 0.55181 | 0.55181 | 0.0 | 86.99 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.52 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.47 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.07 Other | | 0.04395 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 1031909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031909 -408.6628 -408.6628 14.804244 2.6825702 -5.2099816 46.940143 -408.6628 0 1032000 -408.66281 -408.66281 -0.26926991 0.38926402 -1.8350126 0.63793885 -408.66281 0 1032100 -408.66281 -408.66281 0.96006075 1.3203905 0.79153866 0.76825305 -408.66281 0 1032200 -408.66281 -408.66281 -0.26289262 -0.051261083 -0.10427592 -0.63314085 -408.66281 0 1032300 -408.66281 -408.66281 0.046161811 0.1216605 -0.095297226 0.11212216 -408.66281 0 1032400 -408.66281 -408.66281 -0.00052961212 0.00012844908 -0.00066311582 -0.0010541696 -408.66281 0 1032500 -408.66281 -408.66281 2.946166e-06 3.8549578e-06 -1.0039067e-06 5.987447e-06 -408.66281 0 1032600 -408.66281 -408.66281 -1.2343312e-08 9.6187835e-08 -2.7057266e-08 -1.061605e-07 -408.66281 0 1032619 -408.66281 -408.66281 -1.776705e-08 4.5356897e-08 -4.7700376e-08 -5.0957672e-08 -408.66281 0 Loop time of 0.927197 on 1 procs for 710 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 = -408.662803954 -408.662814212 -408.662814212 Force two-norm initial, final = 0.0422914 1.46856e-10 Force max component initial, final = 0.0401495 4.35854e-11 Final line search alpha, max atom move = 1 4.35854e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82377 | 0.82377 | 0.82377 | 0.0 | 88.85 Neigh | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.14 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.43 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.07865 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 1032619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032619 -408.63388 -408.63388 105.71881 -65.349376 49.419823 333.08598 -408.63388 0 1032700 -408.63439 -408.63439 2.5193212 1.3621471 5.0390819 1.1567345 -408.63439 0 1032800 -408.63439 -408.63439 0.41099708 0.35044505 0.65450435 0.22804183 -408.63439 0 1032900 -408.63439 -408.63439 -0.028605141 0.0078630511 -0.050173641 -0.043504832 -408.63439 0 1033000 -408.63439 -408.63439 0.0083552195 0.14865017 -0.1014271 -0.022157415 -408.63439 0 1033100 -408.63439 -408.63439 -3.127517e-06 6.5006732e-06 -7.0708507e-05 5.4825283e-05 -408.63439 0 1033200 -408.63439 -408.63439 -5.2051745e-07 -5.0358332e-06 9.8093915e-06 -6.3351107e-06 -408.63439 0 1033249 -408.63439 -408.63439 -2.7788606e-07 -2.9962002e-08 -5.3891593e-07 -2.6478026e-07 -408.63439 0 Loop time of 0.918057 on 1 procs for 630 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 = -408.633876605 -408.634394459 -408.634394459 Force two-norm initial, final = 0.306333 5.23498e-10 Force max component initial, final = 0.284903 4.60981e-10 Final line search alpha, max atom move = 1 4.60981e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79971 | 0.79971 | 0.79971 | 0.0 | 87.11 Neigh | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.71 Comm | 0.032114 | 0.032114 | 0.032114 | 0.0 | 3.50 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.07 Other | | 0.06066 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 1033249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033249 -408.58373 -408.58373 186.97771 -120.75562 92.450365 589.23839 -408.58373 0 1033300 -408.58525 -408.58525 -3.9928222 -0.49555964 1.3084024 -12.791309 -408.58525 0 1033400 -408.58529 -408.58529 0.63901117 1.2181553 3.7681149 -3.0692366 -408.58529 0 1033500 -408.58529 -408.58529 0.65388115 0.78102252 1.7050409 -0.52441998 -408.58529 0 1033600 -408.58529 -408.58529 0.27512723 0.24880567 0.26221966 0.31435635 -408.58529 0 1033700 -408.58529 -408.58529 0.10475729 0.39703393 -0.12055616 0.037794085 -408.58529 0 1033800 -408.58529 -408.58529 0.18465669 0.05748162 0.20113007 0.29535839 -408.58529 0 1033900 -408.58529 -408.58529 0.11053557 0.17995722 0.11812244 0.033527061 -408.58529 0 1033990 -408.58529 -408.58529 0.014542764 0.0042688791 0.0067756879 0.032583724 -408.58529 0 Loop time of 1.1654 on 1 procs for 741 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 = -408.583728266 -408.585290211 -408.585290211 Force two-norm initial, final = 0.542875 3.01231e-05 Force max component initial, final = 0.504044 2.7869e-05 Final line search alpha, max atom move = 1 2.7869e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0177 | 1.0177 | 1.0177 | 0.0 | 87.33 Neigh | 0.022873 | 0.022873 | 0.022873 | 0.0 | 1.96 Comm | 0.023655 | 0.023655 | 0.023655 | 0.0 | 2.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.1002 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 1033990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033990 -408.52 -408.52 241.47186 -164.9285 125.90917 763.4349 -408.52 0 1034000 -408.52172 -408.52172 -307.77419 -455.27565 -181.88909 -286.15784 -408.52172 0 1034100 -408.52222 -408.52222 -4.9839907 -10.71767 -12.168066 7.9337638 -408.52222 0 1034200 -408.52224 -408.52224 1.348848 2.8132905 0.009389222 1.2238643 -408.52224 0 1034300 -408.52224 -408.52224 0.18598915 0.36856735 -0.034982912 0.22438301 -408.52224 0 1034400 -408.52224 -408.52224 -0.10003522 -0.58216451 0.006992868 0.27506599 -408.52224 0 1034500 -408.52224 -408.52224 -0.17055185 -0.078284233 -0.25038487 -0.18298644 -408.52224 0 1034600 -408.52224 -408.52224 -0.059066605 -0.072976108 -0.05718907 -0.047034635 -408.52224 0 1034700 -408.52224 -408.52224 -0.020025587 0.059003306 0.021413511 -0.14049358 -408.52224 0 1034718 -408.52224 -408.52224 -0.002570831 -0.031527471 -0.069164349 0.092979326 -408.52224 0 Loop time of 1.17087 on 1 procs for 728 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 = -408.520001762 -408.522239034 -408.522239034 Force two-norm initial, final = 0.70615 0.000104861 Force max component initial, final = 0.653152 7.95355e-05 Final line search alpha, max atom move = 1 7.95355e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99184 | 0.99184 | 0.99184 | 0.0 | 84.71 Neigh | 0.041894 | 0.041894 | 0.041894 | 0.0 | 3.58 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 2.08 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.06 Other | | 0.1119 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 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 : 1034718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034718 -408.44888 -408.44888 274.88015 -190.83893 145.22234 870.25703 -408.44888 0 1034800 -408.45217 -408.45217 14.445977 15.164995 -10.101555 38.274491 -408.45217 0 1034900 -408.4522 -408.4522 0.61208422 0.038978848 1.3334042 0.4638696 -408.4522 0 1035000 -408.4522 -408.4522 1.1124021 2.2970646 -1.8928404 2.9329822 -408.4522 0 1035100 -408.4522 -408.4522 0.89915693 1.1610117 0.45415175 1.0823074 -408.4522 0 1035200 -408.4522 -408.4522 -0.0056665497 -0.074572842 0.086665394 -0.029092201 -408.4522 0 1035300 -408.4522 -408.4522 0.00018466448 0.00010082466 -0.00077122617 0.0012243949 -408.4522 0 1035340 -408.4522 -408.4522 0.001988238 0.0020348404 0.012162121 -0.008232247 -408.4522 0 Loop time of 0.831397 on 1 procs for 622 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 = -408.448879652 -408.452199631 -408.452199631 Force two-norm initial, final = 0.805266 1.27477e-05 Force max component initial, final = 0.74469 1.04088e-05 Final line search alpha, max atom move = 1 1.04088e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67947 | 0.67947 | 0.67947 | 0.0 | 81.73 Neigh | 0.033435 | 0.033435 | 0.033435 | 0.0 | 4.02 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 2.50 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.07 Other | | 0.09699 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035340 -408.37716 -408.37716 286.01998 -195.61134 151.38221 902.28908 -408.37716 0 1035400 -408.38057 -408.38057 26.633706 101.20579 -4.9361348 -16.368535 -408.38057 0 1035500 -408.38066 -408.38066 -8.8540553 -1.6339587 -13.969534 -10.958673 -408.38066 0 1035600 -408.38066 -408.38066 0.082010414 -0.29668102 0.34221707 0.2004952 -408.38066 0 1035700 -408.38066 -408.38066 0.003406026 0.21518204 -0.13838416 -0.066579793 -408.38066 0 1035800 -408.38066 -408.38066 -0.001261538 -0.0015309171 0.0044605922 -0.006714289 -408.38066 0 1035900 -408.38066 -408.38066 -0.00010995473 0.00098151343 -0.0018026395 0.00049126193 -408.38066 0 1036000 -408.38066 -408.38066 -1.2181368e-05 2.7218158e-08 3.1330569e-05 -6.790189e-05 -408.38066 0 1036100 -408.38066 -408.38066 -2.0522356e-09 9.8479022e-09 9.8779705e-09 -2.588258e-08 -408.38066 0 1036190 -408.38066 -408.38066 -8.5431988e-09 -9.8047414e-09 -9.2164688e-09 -6.6083861e-09 -408.38066 0 Loop time of 1.18819 on 1 procs for 850 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 = -408.377157302 -408.380657958 -408.380657958 Force two-norm initial, final = 0.834159 1.36091e-11 Force max component initial, final = 0.772278 8.39602e-12 Final line search alpha, max atom move = 1 8.39602e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 84.70 Neigh | 0.066498 | 0.066498 | 0.066498 | 0.0 | 5.60 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 2.45 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.07 Other | | 0.08514 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1036190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036190 -408.3097 -408.3097 274.31178 -191.52683 145.47043 868.99173 -408.3097 0 1036200 -408.31175 -408.31175 201.0826 192.00602 210.90446 200.3373 -408.31175 0 1036300 -408.31234 -408.31234 1.8228579 2.2254963 1.4648478 1.7782296 -408.31234 0 1036400 -408.31235 -408.31235 -1.1499519 -1.9610055 -0.76567484 -0.72317524 -408.31235 0 1036500 -408.31235 -408.31235 -0.74126706 -0.58216125 -1.1989021 -0.44273778 -408.31235 0 1036600 -408.31235 -408.31235 -0.0044928206 0.063406313 0.020340877 -0.097225652 -408.31235 0 1036667 -408.31235 -408.31235 -0.035824158 -0.028024129 -0.017708599 -0.061739747 -408.31235 0 Loop time of 0.688632 on 1 procs for 477 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 = -408.309704017 -408.312348442 -408.312348442 Force two-norm initial, final = 0.803429 7.76007e-05 Force max component initial, final = 0.743963 5.28497e-05 Final line search alpha, max atom move = 1 5.28497e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58849 | 0.58849 | 0.58849 | 0.0 | 85.46 Neigh | 0.031505 | 0.031505 | 0.031505 | 0.0 | 4.57 Comm | 0.017391 | 0.017391 | 0.017391 | 0.0 | 2.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.05058 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1036667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036667 -408.24915 -408.24915 248.18032 -172.53586 131.28909 785.78774 -408.24915 0 1036700 -408.2516 -408.2516 18.513313 -21.276859 61.80503 15.011769 -408.2516 0 1036800 -408.25174 -408.25174 -1.3497516 -3.5714349 0.10488421 -0.58270411 -408.25174 0 1036900 -408.25174 -408.25174 -0.85965548 -2.2412114 -0.7115563 0.37380131 -408.25174 0 1037000 -408.25175 -408.25175 -0.46742467 -0.15244948 -0.36028558 -0.88953894 -408.25175 0 1037100 -408.25175 -408.25175 -0.00044442188 -0.005425634 0.0027265293 0.0013658391 -408.25175 0 1037200 -408.25175 -408.25175 -5.3397314e-06 5.0995622e-05 -1.6490398e-05 -5.0524418e-05 -408.25175 0 1037268 -408.25175 -408.25175 -1.1666128e-07 -1.3401196e-06 3.7367405e-06 -2.7466048e-06 -408.25175 0 Loop time of 0.795278 on 1 procs for 601 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 = -408.24914905 -408.251745214 -408.251745214 Force two-norm initial, final = 0.725999 4.33226e-09 Force max component initial, final = 0.672896 3.20042e-09 Final line search alpha, max atom move = 1 3.20042e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68927 | 0.68927 | 0.68927 | 0.0 | 86.67 Neigh | 0.017491 | 0.017491 | 0.017491 | 0.0 | 2.20 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 3.96 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.05634 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1037268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037268 -408.19863 -408.19863 212.07541 -142.71107 111.28257 667.65473 -408.19863 0 1037300 -408.20035 -408.20035 36.120303 35.336306 -30.751063 103.77566 -408.20035 0 1037400 -408.20049 -408.20049 2.1222934 0.83347939 2.5239373 3.0094636 -408.20049 0 1037500 -408.20049 -408.20049 -0.40562871 -0.44003564 -0.18328603 -0.59356444 -408.20049 0 1037600 -408.20049 -408.20049 -0.10324386 -0.11827313 -0.063185541 -0.12827293 -408.20049 0 1037691 -408.20049 -408.20049 0.039732036 0.022446148 0.058153647 0.038596312 -408.20049 0 Loop time of 0.531556 on 1 procs for 423 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 = -408.198628867 -408.200494539 -408.200494539 Force two-norm initial, final = 0.615882 6.29682e-05 Force max component initial, final = 0.571865 4.98177e-05 Final line search alpha, max atom move = 1 4.98177e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43774 | 0.43774 | 0.43774 | 0.0 | 82.35 Neigh | 0.034809 | 0.034809 | 0.034809 | 0.0 | 6.55 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 2.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.04263 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1037691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037691 -408.15955 -408.15955 164.82728 -114.58279 84.632725 524.43189 -408.15955 0 1037700 -408.16039 -408.16039 -26.595507 -292.00936 204.12347 8.0993688 -408.16039 0 1037800 -408.16069 -408.16069 -13.927162 -25.853056 13.150859 -29.079287 -408.16069 0 1037900 -408.1607 -408.1607 0.11524636 1.4064058 0.17567808 -1.2363448 -408.1607 0 1038000 -408.1607 -408.1607 -0.57961071 -1.2591309 -0.48048682 0.00078561841 -408.1607 0 1038100 -408.1607 -408.1607 0.067445917 0.18246031 -0.14343421 0.16331165 -408.1607 0 1038200 -408.1607 -408.1607 0.0046121984 0.0127027 -0.00087812035 0.0020120155 -408.1607 0 1038300 -408.1607 -408.1607 5.5205921e-05 0.00049102568 -0.00014286911 -0.00018253881 -408.1607 0 1038400 -408.1607 -408.1607 -9.0420084e-08 6.6089125e-06 -1.5595567e-05 8.715394e-06 -408.1607 0 1038475 -408.1607 -408.1607 -7.6658464e-09 -9.2207169e-09 4.9683815e-10 -1.427366e-08 -408.1607 0 Loop time of 1.77165 on 1 procs for 784 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 = -408.159550139 -408.160700908 -408.160700908 Force two-norm initial, final = 0.483651 4.30285e-11 Force max component initial, final = 0.44928 1.22275e-11 Final line search alpha, max atom move = 1 1.22275e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 88.11 Neigh | 0.046592 | 0.046592 | 0.046592 | 0.0 | 2.63 Comm | 0.043963 | 0.043963 | 0.043963 | 0.0 | 2.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.1192 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1038475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038475 -408.13212 -408.13212 116.60121 -79.177109 61.042442 367.93829 -408.13212 0 1038500 -408.13264 -408.13264 11.023203 9.7164677 12.157371 11.19577 -408.13264 0 1038600 -408.13268 -408.13268 -0.70248861 -0.18787216 -0.63328522 -1.2863085 -408.13268 0 1038700 -408.13268 -408.13268 -0.098944712 -0.44384615 0.58823704 -0.44122503 -408.13268 0 1038800 -408.13268 -408.13268 0.0073487977 -0.011936613 0.02246111 0.011521896 -408.13268 0 1038900 -408.13268 -408.13268 0.00039963072 0.00036610455 0.00037745071 0.0004553369 -408.13268 0 1039000 -408.13268 -408.13268 1.2699255e-07 3.120197e-07 -2.6227667e-08 9.5185615e-08 -408.13268 0 1039093 -408.13268 -408.13268 -3.8907179e-09 -1.369985e-09 -3.9380469e-09 -6.3641219e-09 -408.13268 0 Loop time of 1.06499 on 1 procs for 618 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.132115487 -408.132683824 -408.132683824 Force two-norm initial, final = 0.339242 7.07859e-12 Force max component initial, final = 0.315263 5.45278e-12 Final line search alpha, max atom move = 1 5.45278e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90757 | 0.90757 | 0.90757 | 0.0 | 85.22 Neigh | 0.054994 | 0.054994 | 0.054994 | 0.0 | 5.16 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 2.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.07679 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039093 -408.11754 -408.11754 61.178315 -43.529069 33.747429 193.31658 -408.11754 0 1039100 -408.11763 -408.11763 8.5446745 8.8055004 -16.287544 33.116067 -408.11763 0 1039103 -408.11763 -408.11763 5.6451391 6.3084706 -16.42611 27.053057 -408.11763 0 Loop time of 0.164335 on 1 procs for 10 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.117535852 -408.117629419 -408.117629419 Force two-norm initial, final = 0.179362 0.0377963 Force max component initial, final = 0.165659 0.0231819 Final line search alpha, max atom move = 6.58219e-06 1.52588e-07 Iterations, force evaluations = 10 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13049 | 0.13049 | 0.13049 | 0.0 | 79.40 Neigh | 0.008291 | 0.008291 | 0.008291 | 0.0 | 5.05 Comm | 0.002641 | 0.002641 | 0.002641 | 0.0 | 1.61 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.04 Other | | 0.02283 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039103 -408.11459 -408.11459 18.859264 1.0908392 -8.5699394 64.056892 -408.11459 0 1039200 -408.1147 -408.1147 0.14027516 0.93290631 0.12778979 -0.63987062 -408.1147 0 1039300 -408.1147 -408.1147 -0.19676694 -0.1932909 -0.18753314 -0.20947678 -408.1147 0 1039400 -408.1147 -408.1147 0.00084614983 0.0013982774 3.1173267e-05 0.0011089988 -408.1147 0 1039500 -408.1147 -408.1147 -8.0415907e-07 1.4236742e-06 9.7657101e-07 -4.8127225e-06 -408.1147 0 1039593 -408.1147 -408.1147 -1.2587211e-09 -1.6484502e-09 -3.667262e-09 1.5395489e-09 -408.1147 0 Loop time of 0.928966 on 1 procs for 490 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 = -408.114585158 -408.114704401 -408.114704401 Force two-norm initial, final = 0.0653198 4.23713e-12 Force max component initial, final = 0.054895 3.14285e-12 Final line search alpha, max atom move = 1 3.14285e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79967 | 0.79967 | 0.79967 | 0.0 | 86.08 Neigh | 0.018694 | 0.018694 | 0.018694 | 0.0 | 2.01 Comm | 0.035488 | 0.035488 | 0.035488 | 0.0 | 3.82 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.07 Other | | 0.07438 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1039593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039593 -408.12479 -408.12479 -41.65073 27.364576 -22.944306 -129.37246 -408.12479 0 1039600 -408.12484 -408.12484 -5.8189663 -15.676541 -5.7283339 3.9479758 -408.12484 0 1039700 -408.12486 -408.12486 -1.3186995 -1.3381967 -0.7650065 -1.8528953 -408.12486 0 1039800 -408.12486 -408.12486 0.0023312461 0.0050121025 -0.029906106 0.031887741 -408.12486 0 1039900 -408.12486 -408.12486 -0.0039526719 -0.00091734185 0.0052680645 -0.016208738 -408.12486 0 1040000 -408.12486 -408.12486 -1.3293047e-05 -8.5003938e-06 -1.1688645e-05 -1.9690104e-05 -408.12486 0 1040093 -408.12486 -408.12486 -6.4613429e-10 -8.0072404e-10 -1.6515347e-09 5.1385591e-10 -408.12486 0 Loop time of 0.651998 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.124786978 -408.124859109 -408.124859109 Force two-norm initial, final = 0.119371 3.07169e-12 Force max component initial, final = 0.110872 1.41531e-12 Final line search alpha, max atom move = 1 1.41531e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5635 | 0.5635 | 0.5635 | 0.0 | 86.43 Neigh | 0.011584 | 0.011584 | 0.011584 | 0.0 | 1.78 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05765 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1040093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040093 -408.14709 -408.14709 -91.118631 61.460147 -46.098495 -288.71754 -408.14709 0 1040100 -408.14772 -408.14772 -14.573316 -37.962952 -11.059343 5.3023484 -408.14772 0 1040200 -408.14784 -408.14784 4.160907 12.353309 8.480447 -8.3510349 -408.14784 0 1040300 -408.14784 -408.14784 -1.2435086 -0.90842104 -0.91740008 -1.9047047 -408.14784 0 1040400 -408.14784 -408.14784 -0.00011355337 0.10251251 0.12571111 -0.22856428 -408.14784 0 1040490 -408.14784 -408.14784 -0.010727372 -0.034357107 -0.017899922 0.020074912 -408.14784 0 Loop time of 0.531535 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.147086531 -408.147837545 -408.147837545 Force two-norm initial, final = 0.265787 3.88341e-05 Force max component initial, final = 0.24742 2.94384e-05 Final line search alpha, max atom move = 1 2.94384e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44243 | 0.44243 | 0.44243 | 0.0 | 83.24 Neigh | 0.027732 | 0.027732 | 0.027732 | 0.0 | 5.22 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 3.00 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.0449 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1040490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040490 -408.1813 -408.1813 -135.50732 97.862128 -68.502709 -435.88139 -408.1813 0 1040500 -408.1819 -408.1819 -79.035855 -120.40455 49.814178 -166.51719 -408.1819 0 1040600 -408.18215 -408.18215 -0.74676762 -13.400671 8.5693462 2.5910217 -408.18215 0 1040700 -408.18215 -408.18215 -0.048818187 -0.073188731 0.10481928 -0.17808512 -408.18215 0 1040800 -408.18215 -408.18215 0.10723462 0.015591205 0.039913421 0.26619924 -408.18215 0 1040900 -408.18215 -408.18215 0.041640154 0.055515924 0.029384376 0.04002016 -408.18215 0 1041000 -408.18215 -408.18215 0.0017936457 0.0015780949 0.0018262971 0.0019765452 -408.18215 0 1041100 -408.18215 -408.18215 5.8315472e-07 2.181966e-06 -2.5753976e-06 2.1428958e-06 -408.18215 0 1041200 -408.18215 -408.18215 -2.5019499e-09 -1.1368099e-07 1.7211951e-07 -6.5944371e-08 -408.18215 0 1041268 -408.18215 -408.18215 2.5740935e-09 7.1229863e-09 1.8692427e-09 -1.2699484e-09 -408.18215 0 Loop time of 1.33672 on 1 procs for 778 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 = -408.181303334 -408.182148642 -408.182148642 Force two-norm initial, final = 0.402196 7.13506e-12 Force max component initial, final = 0.373498 6.10218e-12 Final line search alpha, max atom move = 1 6.10218e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1665 | 1.1665 | 1.1665 | 0.0 | 87.27 Neigh | 0.034301 | 0.034301 | 0.034301 | 0.0 | 2.57 Comm | 0.029696 | 0.029696 | 0.029696 | 0.0 | 2.22 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.1052 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1041268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041268 -408.22726 -408.22726 -183.34997 121.06429 -95.656205 -575.458 -408.22726 0 1041270 -408.22734 -408.22734 168.67371 277.88692 175.79516 52.339038 -408.22734 0 Loop time of 0.029371 on 1 procs for 2 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.227257447 -408.227335539 -408.227335539 Force two-norm initial, final = 0.530194 0.318798 Force max component initial, final = 0.493031 0.23801 Final line search alpha, max atom move = 7.02325e-08 1.6716e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024492 | 0.024492 | 0.024492 | 0.0 | 83.39 Neigh | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 5.02 Comm | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.11 Other | | 0.002515 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1041270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041270 -408.27899 -408.27899 -42.258846 412.8749 66.221405 -605.87285 -408.27899 0 1041300 -408.28532 -408.28532 4.0003658 27.179434 -2.8643465 -12.31399 -408.28532 0 1041400 -408.28584 -408.28584 -12.462197 1.5156784 -37.12179 -1.78048 -408.28584 0 1041500 -408.28586 -408.28586 -1.1420929 -0.28153748 -3.6139201 0.46917904 -408.28586 0 1041600 -408.28586 -408.28586 0.020752082 0.064306949 -0.047211856 0.045161152 -408.28586 0 1041700 -408.28586 -408.28586 -0.11751946 -0.091145302 -0.11529332 -0.14611975 -408.28586 0 1041800 -408.28586 -408.28586 -0.00033419261 0.0013342371 -0.0026731412 0.00033632628 -408.28586 0 1041827 -408.28586 -408.28586 0.0028626221 0.02927196 -0.027377767 0.0066936733 -408.28586 0 Loop time of 0.887262 on 1 procs for 557 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 = -408.278985655 -408.285862714 -408.285862714 Force two-norm initial, final = 0.700823 3.71789e-05 Force max component initial, final = 0.518958 2.50636e-05 Final line search alpha, max atom move = 1 2.50636e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72077 | 0.72077 | 0.72077 | 0.0 | 81.24 Neigh | 0.052775 | 0.052775 | 0.052775 | 0.0 | 5.95 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 2.62 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.0897 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1041827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041827 -408.34851 -408.34851 -249.27285 166.04472 -133.1104 -780.75287 -408.34851 0 1041900 -408.35128 -408.35128 -6.5889723 -43.451298 22.36237 1.3220115 -408.35128 0 1042000 -408.35133 -408.35133 1.0247244 0.74388005 1.2415222 1.088771 -408.35133 0 1042100 -408.35133 -408.35133 1.9674155 2.4800058 2.4243867 0.99785405 -408.35133 0 1042200 -408.35133 -408.35133 -0.20288637 -0.20059363 -0.21279017 -0.19527532 -408.35133 0 1042300 -408.35133 -408.35133 -0.14862397 -0.14347602 -0.11992722 -0.18246866 -408.35133 0 1042400 -408.35133 -408.35133 -0.032721197 -0.063419562 -0.0048059891 -0.029938039 -408.35133 0 1042500 -408.35133 -408.35133 0.00047480551 0.0006055351 -0.0017111043 0.0025299857 -408.35133 0 1042600 -408.35133 -408.35133 -3.242863e-06 7.1738026e-05 7.5127773e-05 -0.00015659439 -408.35133 0 1042700 -408.35133 -408.35133 6.7139846e-08 8.3403886e-08 6.1180248e-08 5.6835403e-08 -408.35133 0 1042773 -408.35133 -408.35133 4.9412863e-10 -3.4257312e-10 9.7487177e-10 8.5008723e-10 -408.35133 0 Loop time of 2.02619 on 1 procs for 946 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 = -408.34850646 -408.351327828 -408.351327828 Force two-norm initial, final = 0.720446 3.17838e-12 Force max component initial, final = 0.668651 8.34757e-13 Final line search alpha, max atom move = 1 8.34757e-13 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 85.20 Neigh | 0.075547 | 0.075547 | 0.075547 | 0.0 | 3.73 Comm | 0.035976 | 0.035976 | 0.035976 | 0.0 | 1.78 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.1871 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042773 -408.41867 -408.41867 -263.72595 174.21685 -138.60647 -826.78823 -408.41867 0 1042800 -408.42164 -408.42164 -77.644481 -63.806227 -127.00833 -42.118892 -408.42164 0 1042900 -408.4219 -408.4219 9.6638027 8.9916497 4.811911 15.187847 -408.4219 0 1043000 -408.4219 -408.4219 0.77613313 0.70791035 0.50776996 1.1127191 -408.4219 0 1043100 -408.4219 -408.4219 0.53359473 0.39920518 0.40667858 0.79490044 -408.4219 0 1043200 -408.4219 -408.4219 -0.0016815544 -0.43680408 0.18932177 0.24243765 -408.4219 0 1043300 -408.4219 -408.4219 -0.27800027 -0.36208662 -0.23186361 -0.24005059 -408.4219 0 1043400 -408.4219 -408.4219 -7.0129514e-05 0.0021886055 -0.00061524077 -0.0017837532 -408.4219 0 1043500 -408.4219 -408.4219 -0.0024886798 -0.0018437383 -0.0039034233 -0.0017188778 -408.4219 0 1043600 -408.4219 -408.4219 8.5641169e-09 -2.4057289e-08 3.5638765e-08 1.4110874e-08 -408.4219 0 1043699 -408.4219 -408.4219 -1.6162738e-09 -1.3094456e-09 -4.7769241e-09 1.2375482e-09 -408.4219 0 Loop time of 1.32612 on 1 procs for 926 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 = -408.418674452 -408.421903893 -408.421903893 Force two-norm initial, final = 0.762858 5.05649e-12 Force max component initial, final = 0.707906 4.08937e-12 Final line search alpha, max atom move = 1 4.08937e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 85.14 Neigh | 0.034827 | 0.034827 | 0.034827 | 0.0 | 2.63 Comm | 0.047865 | 0.047865 | 0.047865 | 0.0 | 3.61 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.1133 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043699 -408.49001 -408.49001 -262.2306 175.90337 -137.88639 -824.70877 -408.49001 0 1043700 -408.49017 -408.49017 249.01598 407.0877 256.81621 83.144052 -408.49017 0 1043800 -408.49327 -408.49327 14.872415 28.737643 5.4021939 10.477407 -408.49327 0 1043900 -408.49328 -408.49328 -0.2812418 -0.4412013 -0.013424487 -0.38909962 -408.49328 0 1044000 -408.49328 -408.49328 -0.38438867 -0.67143921 -0.12335336 -0.35837343 -408.49328 0 1044100 -408.49328 -408.49328 -0.038546888 -0.030524156 -0.030497722 -0.054618785 -408.49328 0 1044193 -408.49328 -408.49328 0.0011950392 0.0015090027 0.00079719584 0.0012789189 -408.49328 0 Loop time of 0.58161 on 1 procs for 494 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 = -408.490010774 -408.493277336 -408.493277336 Force two-norm initial, final = 0.761666 2.01163e-06 Force max component initial, final = 0.70595 1.29108e-06 Final line search alpha, max atom move = 1 1.29108e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 82.24 Neigh | 0.038768 | 0.038768 | 0.038768 | 0.0 | 6.67 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 3.11 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.08 Other | | 0.04591 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1044193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044193 -408.55774 -408.55774 -245.83099 161.03646 -127.31879 -771.21062 -408.55774 0 1044200 -408.55969 -408.55969 -39.279187 -98.010159 -33.28297 13.455567 -408.55969 0 1044300 -408.56058 -408.56058 -7.6264429 12.977144 -21.334995 -14.521478 -408.56058 0 1044400 -408.56059 -408.56059 1.2706012 0.36478695 0.89390974 2.553107 -408.56059 0 1044500 -408.56059 -408.56059 1.0054629 1.0244762 1.8731461 0.11876627 -408.56059 0 1044600 -408.56059 -408.56059 0.0052442014 0.046205553 -0.028822947 -0.0016500022 -408.56059 0 1044700 -408.56059 -408.56059 0.0056540895 0.0048618269 0.0068342734 0.0052661682 -408.56059 0 1044800 -408.56059 -408.56059 7.6480268e-05 3.5912239e-05 -6.8421984e-05 0.00026195055 -408.56059 0 1044877 -408.56059 -408.56059 -0.00012738459 -9.7364678e-05 -0.00016131151 -0.00012347758 -408.56059 0 Loop time of 1.23901 on 1 procs for 684 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 = -408.557737779 -408.560586507 -408.560586507 Force two-norm initial, final = 0.711254 2.18863e-07 Force max component initial, final = 0.659997 1.38031e-07 Final line search alpha, max atom move = 1 1.38031e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 84.88 Neigh | 0.037686 | 0.037686 | 0.037686 | 0.0 | 3.04 Comm | 0.061562 | 0.061562 | 0.061562 | 0.0 | 4.97 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.08723 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1044877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044877 -408.61411 -408.61411 -200.1123 130.57371 -102.31121 -628.59942 -408.61411 0 1044900 -408.61582 -408.61582 25.040123 89.748795 -29.947433 15.319008 -408.61582 0 1045000 -408.61605 -408.61605 -1.81507 -1.5307448 -1.141849 -2.7726162 -408.61605 0 1045100 -408.61605 -408.61605 0.63407255 -0.56440183 3.6952152 -1.2285958 -408.61605 0 1045186 -408.61605 -408.61605 0.11814582 0.1686298 0.06999887 0.11580879 -408.61605 0 Loop time of 0.43316 on 1 procs for 309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.614113218 -408.616053288 -408.616053288 Force two-norm initial, final = 0.580277 0.000185245 Force max component initial, final = 0.537835 0.000144225 Final line search alpha, max atom move = 1 0.000144225 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34722 | 0.34722 | 0.34722 | 0.0 | 80.16 Neigh | 0.036101 | 0.036101 | 0.036101 | 0.0 | 8.33 Comm | 0.013521 | 0.013521 | 0.013521 | 0.0 | 3.12 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.09 Other | | 0.03589 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045186 -408.65276 -408.65276 -135.56913 84.238076 -65.22953 -425.71593 -408.65276 0 1045200 -408.65351 -408.65351 22.350546 21.650921 29.791993 15.608726 -408.65351 0 1045300 -408.65365 -408.65365 2.3845695 0.3884887 2.8804934 3.8847265 -408.65365 0 1045400 -408.65365 -408.65365 0.31102682 0.35316185 0.14280571 0.4371129 -408.65365 0 1045500 -408.65365 -408.65365 -0.010303347 -0.018019297 -0.009265773 -0.0036249719 -408.65365 0 1045600 -408.65365 -408.65365 -0.00086935441 -0.00094330413 -0.00056754606 -0.001097213 -408.65365 0 1045700 -408.65365 -408.65365 -1.0875986e-07 -1.0395812e-06 1.3818559e-06 -6.685543e-07 -408.65365 0 1045710 -408.65365 -408.65365 7.0153322e-08 3.3362627e-07 -1.4744403e-07 2.4277726e-08 -408.65365 0 Loop time of 1.04984 on 1 procs for 524 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.652757841 -408.653649902 -408.653649902 Force two-norm initial, final = 0.392037 3.18679e-10 Force max component initial, final = 0.364184 2.8533e-10 Final line search alpha, max atom move = 1 2.8533e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8723 | 0.8723 | 0.8723 | 0.0 | 83.09 Neigh | 0.022606 | 0.022606 | 0.022606 | 0.0 | 2.15 Comm | 0.036329 | 0.036329 | 0.036329 | 0.0 | 3.46 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.05 Other | | 0.1179 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045710 -408.66801 -408.66801 -52.39183 25.40992 -15.687854 -166.89756 -408.66801 0 1045730 -408.66851 -408.66851 17.193293 11.225002 22.884342 17.470534 -408.66851 0 Loop time of 0.0789528 on 1 procs for 20 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.668010254 -408.668512492 -408.668512492 Force two-norm initial, final = 0.151753 0.0270102 Force max component initial, final = 0.142759 0.0195738 Final line search alpha, max atom move = 1.05742e-05 2.06978e-07 Iterations, force evaluations = 20 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069046 | 0.069046 | 0.069046 | 0.0 | 87.45 Neigh | 0.0055962 | 0.0055962 | 0.0055962 | 0.0 | 7.09 Comm | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Other | | 0.002911 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045730 -408.65778 -408.65778 57.214445 -27.724446 59.234085 140.13369 -408.65778 0 1045800 -408.65783 -408.65783 0.29197233 0.4283986 0.13611523 0.31140317 -408.65783 0 1045900 -408.65783 -408.65783 0.03764792 -0.0014890235 0.056866582 0.057566201 -408.65783 0 1046000 -408.65783 -408.65783 0.0030235453 0.003690102 0.0016702773 0.0037102565 -408.65783 0 1046100 -408.65783 -408.65783 -1.684751e-07 -3.5165156e-06 -3.7892922e-06 6.8003824e-06 -408.65783 0 1046158 -408.65783 -408.65783 -2.8780931e-09 -6.8112052e-09 1.0891307e-09 -2.9122047e-09 -408.65783 0 Loop time of 0.856713 on 1 procs for 428 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 = -408.657779387 -408.657832671 -408.657832671 Force two-norm initial, final = 0.135812 1.06131e-11 Force max component initial, final = 0.119859 5.82634e-12 Final line search alpha, max atom move = 1 5.82634e-12 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75298 | 0.75298 | 0.75298 | 0.0 | 87.89 Neigh | 0.021916 | 0.021916 | 0.021916 | 0.0 | 2.56 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 1.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.06535 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1046158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046158 -408.62377 -408.62377 123.7069 -104.30639 82.932539 392.49455 -408.62377 0 1046200 -408.62445 -408.62445 36.088013 53.821376 3.7261008 50.716562 -408.62445 0 1046300 -408.6245 -408.6245 0.17756715 -0.88225933 -0.94072038 2.3556812 -408.6245 0 1046400 -408.6245 -408.6245 0.18870261 0.44645229 -0.033860399 0.15351594 -408.6245 0 1046500 -408.6245 -408.6245 0.45797105 0.42102276 0.71810978 0.23478059 -408.6245 0 1046600 -408.6245 -408.6245 -0.0047696731 -0.0015059649 -0.0085877104 -0.0042153439 -408.6245 0 1046700 -408.6245 -408.6245 -0.0038673439 -0.0026970287 -0.0030502305 -0.0058547724 -408.6245 0 1046755 -408.6245 -408.6245 0.0012132842 0.0016861701 -0.0012422934 0.003195976 -408.6245 0 Loop time of 0.860705 on 1 procs for 597 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 = -408.623774397 -408.624499591 -408.624499591 Force two-norm initial, final = 0.369602 6.07266e-06 Force max component initial, final = 0.335723 2.73345e-06 Final line search alpha, max atom move = 1 2.73345e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69699 | 0.69699 | 0.69699 | 0.0 | 80.98 Neigh | 0.047039 | 0.047039 | 0.047039 | 0.0 | 5.47 Comm | 0.028351 | 0.028351 | 0.028351 | 0.0 | 3.29 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.08764 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046755 -408.57045 -408.57045 199.54219 -154.45518 123.26099 629.82076 -408.57045 0 1046800 -408.57216 -408.57216 -7.4084749 53.224106 -33.979289 -41.470242 -408.57216 0 1046900 -408.57223 -408.57223 -0.85194853 -0.531918 -0.24687425 -1.7770533 -408.57223 0 1047000 -408.57224 -408.57224 -0.12133802 0.61561559 0.91122308 -1.8908527 -408.57224 0 1047100 -408.57224 -408.57224 0.36236982 0.82129389 0.28924348 -0.023427893 -408.57224 0 1047200 -408.57224 -408.57224 -0.00017961392 -0.0071958991 0.00034544794 0.0063116094 -408.57224 0 1047300 -408.57224 -408.57224 -9.6515338e-08 3.1064103e-06 -8.8203925e-07 -2.5139171e-06 -408.57224 0 1047400 -408.57224 -408.57224 -1.504685e-09 -3.924752e-08 8.0111871e-08 -4.5378406e-08 -408.57224 0 1047405 -408.57224 -408.57224 -1.3079304e-08 -1.1633248e-08 -9.9732042e-09 -1.7631461e-08 -408.57224 0 Loop time of 0.863136 on 1 procs for 650 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 = -408.570452979 -408.572236452 -408.572236452 Force two-norm initial, final = 0.588201 2.58551e-11 Force max component initial, final = 0.538774 1.50806e-11 Final line search alpha, max atom move = 1 1.50806e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67111 | 0.67111 | 0.67111 | 0.0 | 77.75 Neigh | 0.079431 | 0.079431 | 0.079431 | 0.0 | 9.20 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 2.45 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.09067 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1047405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047405 -408.50562 -408.50562 247.94621 -185.8425 149.79773 779.8834 -408.50562 0 1047500 -408.50831 -408.50831 2.4840879 2.2109213 -6.8572259 12.098568 -408.50831 0 1047600 -408.50833 -408.50833 0.41395971 1.0740535 0.99675585 -0.82893019 -408.50833 0 1047700 -408.50833 -408.50833 -0.0015697088 0.17803475 -0.16785327 -0.014890605 -408.50833 0 1047731 -408.50833 -408.50833 -0.0099357123 -0.033769088 0.0053530016 -0.0013910511 -408.50833 0 Loop time of 0.451888 on 1 procs for 326 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 = -408.505617051 -408.508327637 -408.508327637 Force two-norm initial, final = 0.727231 3.05055e-05 Force max component initial, final = 0.667251 2.89052e-05 Final line search alpha, max atom move = 1 2.89052e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35964 | 0.35964 | 0.35964 | 0.0 | 79.58 Neigh | 0.034818 | 0.034818 | 0.034818 | 0.0 | 7.70 Comm | 0.024874 | 0.024874 | 0.024874 | 0.0 | 5.50 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.07 Other | | 0.03217 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 67 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 : 1047731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047731 -408.43635 -408.43635 270.60777 -206.19484 161.73104 856.28711 -408.43635 0 1047800 -408.43952 -408.43952 -4.9852592 -41.897343 13.08238 13.859185 -408.43952 0 1047900 -408.43956 -408.43956 2.7927245 3.9753053 1.9890913 2.4137771 -408.43956 0 1048000 -408.43956 -408.43956 -0.011777259 -0.13129758 0.090677219 0.0052885853 -408.43956 0 1048100 -408.43956 -408.43956 0.0002424613 0.00031559327 0.00015418051 0.00025761012 -408.43956 0 1048133 -408.43956 -408.43956 -0.0039845401 -0.0040246806 -0.0038924104 -0.0040365293 -408.43956 0 Loop time of 0.657727 on 1 procs for 402 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 = -408.436354216 -408.439562787 -408.439562787 Force two-norm initial, final = 0.798234 5.91211e-06 Force max component initial, final = 0.732769 3.45373e-06 Final line search alpha, max atom move = 1 3.45373e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54369 | 0.54369 | 0.54369 | 0.0 | 82.66 Neigh | 0.030187 | 0.030187 | 0.030187 | 0.0 | 4.59 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 2.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.06863 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 1048133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048133 -408.48289 -408.48289 -167.82802 -48.233665 65.713963 -520.96435 -408.48289 0 1048200 -408.48413 -408.48413 1.0384766 -1.009983 -1.1797417 5.3051545 -408.48413 0 1048300 -408.48417 -408.48417 0.098841147 -1.3424058 0.8048194 0.83410985 -408.48417 0 1048400 -408.48417 -408.48417 0.69915034 -0.83458519 -0.4453382 3.3773744 -408.48417 0 1048500 -408.48417 -408.48417 0.048218436 0.036490973 0.016510011 0.091654323 -408.48417 0 1048600 -408.48417 -408.48417 0.017472897 0.017803912 0.02110693 0.01350785 -408.48417 0 1048603 -408.48417 -408.48417 -0.0067931411 -0.0028797391 -0.010376007 -0.0071236768 -408.48417 0 Loop time of 0.697455 on 1 procs for 470 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 = -408.48289486 -408.484166069 -408.484166069 Force two-norm initial, final = 0.470982 1.12645e-05 Force max component initial, final = 0.445918 8.87914e-06 Final line search alpha, max atom move = 1 8.87914e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58495 | 0.58495 | 0.58495 | 0.0 | 83.87 Neigh | 0.028738 | 0.028738 | 0.028738 | 0.0 | 4.12 Comm | 0.028076 | 0.028076 | 0.028076 | 0.0 | 4.03 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.06 Other | | 0.05515 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1048603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048603 -408.41631 -408.41631 257.4123 -219.49862 182.28096 809.45455 -408.41631 0 1048629 -408.41888 -408.41888 136.39648 253.99454 145.82298 9.3719312 -408.41888 0 Loop time of 0.0518949 on 1 procs for 26 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.416311192 -408.418881887 -408.418881887 Force two-norm initial, final = 0.764088 0.25148 Force max component initial, final = 0.692745 0.217478 Final line search alpha, max atom move = 9.7793e-08 2.12679e-08 Iterations, force evaluations = 26 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043393 | 0.043393 | 0.043393 | 0.0 | 83.62 Neigh | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 5.48 Comm | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.004057 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 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 : 1048629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048629 -408.35395 -408.35395 386.17835 44.215248 314.19149 800.1283 -408.35395 0 1048700 -408.3575 -408.3575 11.50892 47.081244 13.359534 -25.914019 -408.3575 0 1048800 -408.35762 -408.35762 8.0896722 6.8635545 16.69601 0.70945222 -408.35762 0 1048900 -408.35762 -408.35762 -0.99922389 -1.6180834 0.98768051 -2.3672688 -408.35762 0 1049000 -408.35762 -408.35762 0.18059278 0.17547633 0.16755565 0.19874636 -408.35762 0 1049100 -408.35762 -408.35762 0.018867686 0.023464617 0.016323295 0.016815147 -408.35762 0 1049200 -408.35762 -408.35762 0.00084681584 0.00097352851 0.00082599898 0.00074092004 -408.35762 0 1049283 -408.35762 -408.35762 -8.2796134e-06 -4.4396873e-05 -2.0039096e-05 3.9597129e-05 -408.35762 0 Loop time of 0.874403 on 1 procs for 654 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 = -408.353952114 -408.357623117 -408.357623117 Force two-norm initial, final = 0.764985 1.17921e-07 Force max component initial, final = 0.684844 3.80152e-08 Final line search alpha, max atom move = 1 3.80152e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72816 | 0.72816 | 0.72816 | 0.0 | 83.28 Neigh | 0.045147 | 0.045147 | 0.045147 | 0.0 | 5.16 Comm | 0.031519 | 0.031519 | 0.031519 | 0.0 | 3.60 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.06886 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1049283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049283 -408.30156 -408.30156 218.77904 -179.1759 146.44283 689.07019 -408.30156 0 1049300 -408.30332 -408.30332 46.942581 41.139151 60.005341 39.683252 -408.30332 0 1049400 -408.30359 -408.30359 -0.018546819 -0.43284344 2.4127147 -2.0355117 -408.30359 0 1049500 -408.30359 -408.30359 -0.30623537 -0.26231956 0.078051757 -0.73443831 -408.30359 0 1049600 -408.30359 -408.30359 0.044962441 0.091842802 0.32037796 -0.27733344 -408.30359 0 1049700 -408.30359 -408.30359 0.31677202 0.30922745 0.52505448 0.11603412 -408.30359 0 1049800 -408.30359 -408.30359 -0.002890153 0.015673109 -0.0092731187 -0.01507045 -408.30359 0 1049900 -408.30359 -408.30359 4.9286266e-05 -0.00099095116 -0.00038435133 0.0015231613 -408.30359 0 1050000 -408.30359 -408.30359 9.6871751e-07 2.4063057e-05 3.7862065e-06 -2.4943111e-05 -408.30359 0 1050100 -408.30359 -408.30359 -1.3236697e-08 3.1420849e-08 -2.4048357e-08 -4.7082581e-08 -408.30359 0 1050200 -408.30359 -408.30359 -1.3244718e-08 -3.2789788e-09 -2.0592438e-08 -1.5862738e-08 -408.30359 0 1050223 -408.30359 -408.30359 7.1148836e-09 2.6766763e-09 1.1510657e-08 7.1573177e-09 -408.30359 0 Loop time of 1.1036 on 1 procs for 940 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 = -408.301564641 -408.303591966 -408.303591966 Force two-norm initial, final = 0.646773 1.59563e-11 Force max component initial, final = 0.589976 9.85662e-12 Final line search alpha, max atom move = 1 9.85662e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94949 | 0.94949 | 0.94949 | 0.0 | 86.04 Neigh | 0.02524 | 0.02524 | 0.02524 | 0.0 | 2.29 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 2.82 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.09 Other | | 0.09652 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1050223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050223 -408.25754 -408.25754 182.57194 -142.72145 119.31386 571.12341 -408.25754 0 1050300 -408.2589 -408.2589 5.3001372 7.5088281 8.69918 -0.30759656 -408.2589 0 1050400 -408.25892 -408.25892 -2.6026193 -1.1497336 -4.8903158 -1.7678085 -408.25892 0 1050500 -408.25892 -408.25892 0.00075854072 0.0011194113 0.00051874568 0.00063746522 -408.25892 0 1050600 -408.25892 -408.25892 -3.6496129e-05 -3.7107378e-05 -3.351754e-05 -3.886347e-05 -408.25892 0 1050654 -408.25892 -408.25892 6.8582856e-08 -6.2816186e-08 1.817386e-07 8.6826153e-08 -408.25892 0 Loop time of 0.616479 on 1 procs for 431 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 = -408.257536644 -408.258923921 -408.258923921 Force two-norm initial, final = 0.534369 1.82623e-10 Force max component initial, final = 0.489087 1.55652e-10 Final line search alpha, max atom move = 1 1.55652e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51643 | 0.51643 | 0.51643 | 0.0 | 83.77 Neigh | 0.033713 | 0.033713 | 0.033713 | 0.0 | 5.47 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.78 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.07 Other | | 0.04873 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050654 -408.22472 -408.22472 136.87162 -108.01024 88.835151 429.78995 -408.22472 0 1050700 -408.22547 -408.22547 -66.317702 -10.963187 -76.497395 -111.49252 -408.22547 0 1050800 -408.2255 -408.2255 -0.55976994 -0.30839161 -0.77708577 -0.59383245 -408.2255 0 1050900 -408.2255 -408.2255 0.096011102 0.16230618 0.011018431 0.11470869 -408.2255 0 1051000 -408.2255 -408.2255 -0.071371628 0.074328403 -0.25385149 -0.034591798 -408.2255 0 1051100 -408.2255 -408.2255 0.0032215193 0.0022150452 0.0043113968 0.0031381159 -408.2255 0 1051200 -408.2255 -408.2255 0.00020216669 0.00015257702 0.0002830527 0.00017087035 -408.2255 0 1051300 -408.2255 -408.2255 4.2055243e-09 6.0785153e-08 2.2106103e-08 -7.0274684e-08 -408.2255 0 1051389 -408.2255 -408.2255 1.6088903e-08 -2.0903004e-08 -2.2153767e-08 9.132348e-08 -408.2255 0 Loop time of 1.08681 on 1 procs for 735 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 = -408.224718657 -408.225504653 -408.225504653 Force two-norm initial, final = 0.401969 8.41679e-11 Force max component initial, final = 0.368117 7.82147e-11 Final line search alpha, max atom move = 1 7.82147e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93754 | 0.93754 | 0.93754 | 0.0 | 86.27 Neigh | 0.025094 | 0.025094 | 0.025094 | 0.0 | 2.31 Comm | 0.049068 | 0.049068 | 0.049068 | 0.0 | 4.51 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.07421 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 1051389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051389 -408.20432 -408.20432 84.348756 -68.553183 56.50844 265.09101 -408.20432 0 1051400 -408.20458 -408.20458 -47.927363 -88.732765 -14.04479 -41.004534 -408.20458 0 1051500 -408.20464 -408.20464 -1.1786155 2.4013441 -3.5955036 -2.3416871 -408.20464 0 1051600 -408.20464 -408.20464 -1.0742447 -1.5654785 -0.90822804 -0.74902747 -408.20464 0 1051700 -408.20464 -408.20464 0.40411317 0.31932829 0.62321014 0.26980107 -408.20464 0 1051800 -408.20464 -408.20464 -0.066921218 -0.096753593 -0.038334701 -0.06567536 -408.20464 0 1051900 -408.20464 -408.20464 -9.2401655e-05 0.00017294371 -0.0001844457 -0.00026570298 -408.20464 0 1051910 -408.20464 -408.20464 -0.0001937605 -0.00022429166 -0.0001645175 -0.00019247235 -408.20464 0 Loop time of 0.616471 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.2043224 -408.204637576 -408.204637576 Force two-norm initial, final = 0.249153 3.48929e-07 Force max component initial, final = 0.227081 1.92158e-07 Final line search alpha, max atom move = 1 1.92158e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53055 | 0.53055 | 0.53055 | 0.0 | 86.06 Neigh | 0.016623 | 0.016623 | 0.016623 | 0.0 | 2.70 Comm | 0.017381 | 0.017381 | 0.017381 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.08 Other | | 0.05132 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 1051910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051910 -408.19582 -408.19582 35.61591 -28.870148 22.037995 113.67988 -408.19582 0 1052000 -408.19588 -408.19588 1.3130166 0.99651978 1.8101219 1.1324082 -408.19588 0 1052100 -408.19588 -408.19588 -0.37256878 1.1572265 -1.4406356 -0.83429724 -408.19588 0 1052200 -408.19588 -408.19588 -0.096488257 -0.30578556 -0.2637016 0.28002239 -408.19588 0 1052300 -408.19588 -408.19588 -0.29493036 -0.29105368 -0.51280733 -0.080930057 -408.19588 0 1052400 -408.19588 -408.19588 -0.00048542122 -0.00053496905 -0.0033944957 0.0024732011 -408.19588 0 1052500 -408.19588 -408.19588 -1.4352872e-06 1.0134911e-08 -5.4236299e-06 1.1076333e-06 -408.19588 0 1052538 -408.19588 -408.19588 -1.2185769e-07 4.9649318e-08 9.516452e-09 -4.2473883e-07 -408.19588 0 Loop time of 1.33673 on 1 procs for 628 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 = -408.195824363 -408.195880127 -408.195880127 Force two-norm initial, final = 0.10613 1.41447e-09 Force max component initial, final = 0.0973878 3.63862e-10 Final line search alpha, max atom move = 1 3.63862e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 86.78 Neigh | 0.005657 | 0.005657 | 0.005657 | 0.0 | 0.42 Comm | 0.079223 | 0.079223 | 0.079223 | 0.0 | 5.93 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.05 Other | | 0.09102 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 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 : 1052538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052538 -408.1994 -408.1994 -13.478182 14.713843 -7.8578092 -47.29058 -408.1994 0 1052600 -408.19941 -408.19941 2.1083147 3.8790445 0.67235067 1.7735489 -408.19941 0 1052700 -408.19941 -408.19941 0.017685703 0.23293484 -0.19470213 0.014824398 -408.19941 0 1052800 -408.19941 -408.19941 -0.069833998 -0.21964874 -0.063930242 0.074076983 -408.19941 0 1052900 -408.19941 -408.19941 -0.0020912143 0.010967075 -0.018729008 0.00148829 -408.19941 0 1053000 -408.19941 -408.19941 -8.2605876e-06 -2.5722911e-06 -1.2973648e-05 -9.2358234e-06 -408.19941 0 1053100 -408.19941 -408.19941 -7.0407834e-06 -9.1731088e-06 -5.3573575e-06 -6.5918839e-06 -408.19941 0 1053200 -408.19941 -408.19941 -6.1999983e-09 -1.4203192e-08 -1.0516155e-09 -3.3451879e-09 -408.19941 0 1053286 -408.19941 -408.19941 4.7447031e-09 1.5012068e-09 1.1502576e-08 1.2303267e-09 -408.19941 0 Loop time of 0.932359 on 1 procs for 748 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 = -408.199399195 -408.199408874 -408.199408874 Force two-norm initial, final = 0.0445413 1.06204e-11 Force max component initial, final = 0.0405145 9.85432e-12 Final line search alpha, max atom move = 1 9.85432e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82066 | 0.82066 | 0.82066 | 0.0 | 88.02 Neigh | 0.0049281 | 0.0049281 | 0.0049281 | 0.0 | 0.53 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 2.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.08035 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 1053286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053286 -408.21594 -408.21594 -67.561878 48.086456 -41.820559 -208.95153 -408.21594 0 1053300 -408.2161 -408.2161 -20.938413 -17.360058 -7.6605147 -37.794665 -408.2161 0 1053400 -408.21613 -408.21613 2.9205834 4.0394462 4.6989879 0.023316247 -408.21613 0 1053500 -408.21613 -408.21613 0.07482183 0.86201491 0.38996806 -1.0275175 -408.21613 0 1053600 -408.21613 -408.21613 0.18140941 0.045478884 0.094657709 0.40409163 -408.21613 0 1053700 -408.21613 -408.21613 -0.026647659 -0.11251208 -0.073656644 0.10622575 -408.21613 0 1053800 -408.21613 -408.21613 -0.011523715 -0.0093339397 -0.0040829256 -0.021154281 -408.21613 0 1053900 -408.21613 -408.21613 -9.6953108e-05 4.9969331e-06 -1.9740766e-05 -0.00027611549 -408.21613 0 1054000 -408.21613 -408.21613 1.136852e-06 5.4823878e-07 6.0070958e-06 -3.1447787e-06 -408.21613 0 1054100 -408.21613 -408.21613 -1.1174567e-09 -4.8450535e-08 -2.7164682e-08 7.2262846e-08 -408.21613 0 1054106 -408.21613 -408.21613 4.752233e-08 6.5696786e-08 4.7150327e-08 2.9719875e-08 -408.21613 0 Loop time of 1.14622 on 1 procs for 820 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 = -408.215944731 -408.216133624 -408.216133624 Force two-norm initial, final = 0.194135 7.46515e-11 Force max component initial, final = 0.179009 5.62767e-11 Final line search alpha, max atom move = 1 5.62767e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99028 | 0.99028 | 0.99028 | 0.0 | 86.40 Neigh | 0.027248 | 0.027248 | 0.027248 | 0.0 | 2.38 Comm | 0.028379 | 0.028379 | 0.028379 | 0.0 | 2.48 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.07 Other | | 0.09929 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 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 : 1054106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054106 -408.24417 -408.24417 -112.98521 89.476842 -72.626945 -355.80553 -408.24417 0 1054200 -408.24473 -408.24473 -6.6738217 -13.492153 -2.7164143 -3.8128975 -408.24473 0 1054300 -408.24473 -408.24473 0.61009187 1.4113821 0.74078269 -0.32188914 -408.24473 0 1054400 -408.24473 -408.24473 -0.084436636 0.063799651 0.15322696 -0.47033652 -408.24473 0 1054486 -408.24473 -408.24473 0.0096733232 0.013287085 0.012292352 0.0034405324 -408.24473 0 Loop time of 0.776149 on 1 procs for 380 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 = -408.244169913 -408.24473278 -408.24473278 Force two-norm initial, final = 0.332523 2.81156e-05 Force max component initial, final = 0.3048 1.13802e-05 Final line search alpha, max atom move = 1 1.13802e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62364 | 0.62364 | 0.62364 | 0.0 | 80.35 Neigh | 0.028897 | 0.028897 | 0.028897 | 0.0 | 3.72 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 2.06 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.05 Other | | 0.1072 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 1054486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054486 -408.28336 -408.28336 -153.9159 126.99836 -99.923218 -488.82283 -408.28336 0 1054500 -408.28427 -408.28427 -44.207536 -61.858569 -10.416319 -60.347721 -408.28427 0 1054600 -408.28445 -408.28445 0.43381495 4.0755021 0.0031335158 -2.7771907 -408.28445 0 1054700 -408.28445 -408.28445 -0.059461522 -0.18488325 -0.030758708 0.037257395 -408.28445 0 1054800 -408.28445 -408.28445 0.0023986824 0.0033035547 -0.0019336377 0.0058261302 -408.28445 0 1054857 -408.28445 -408.28445 0.00030210183 0.0023002793 0.0020057117 -0.0033996855 -408.28445 0 Loop time of 0.447955 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.28336409 -408.284449109 -408.284449109 Force two-norm initial, final = 0.457919 3.99422e-06 Force max component initial, final = 0.418702 2.91221e-06 Final line search alpha, max atom move = 1 2.91221e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37252 | 0.37252 | 0.37252 | 0.0 | 83.16 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 6.02 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 2.90 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.03498 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 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 : 1054857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054857 -408.33372 -408.33372 -197.10088 150.78314 -130.61345 -611.47234 -408.33372 0 1054900 -408.33535 -408.33535 4.2408135 27.585556 -16.610419 1.7473042 -408.33535 0 1055000 -408.33543 -408.33543 -1.1247424 -1.6518061 -1.1076747 -0.61474653 -408.33543 0 1055100 -408.33543 -408.33543 -1.6982356 -3.3281158 -2.7458658 0.97927483 -408.33543 0 1055200 -408.33543 -408.33543 -0.072526606 -0.40030673 -0.2769254 0.45965232 -408.33543 0 1055300 -408.33543 -408.33543 -0.0027871263 -0.0016411182 -0.00088461124 -0.0058356495 -408.33543 0 1055400 -408.33543 -408.33543 1.525856e-05 -3.4330974e-05 -3.9373307e-05 0.00011947996 -408.33543 0 1055500 -408.33543 -408.33543 4.2263708e-07 1.6204988e-06 1.2438365e-06 -1.596424e-06 -408.33543 0 1055600 -408.33543 -408.33543 -1.801155e-07 -2.5363885e-07 -1.2359895e-07 -1.6310869e-07 -408.33543 0 1055630 -408.33543 -408.33543 -8.5434033e-08 -2.6466563e-08 -1.2742631e-07 -1.0240923e-07 -408.33543 0 Loop time of 1.5765 on 1 procs for 773 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 = -408.333724681 -408.335431765 -408.335431765 Force two-norm initial, final = 0.57195 1.42098e-10 Force max component initial, final = 0.523679 1.09117e-10 Final line search alpha, max atom move = 1 1.09117e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 88.01 Neigh | 0.031277 | 0.031277 | 0.031277 | 0.0 | 1.98 Comm | 0.060026 | 0.060026 | 0.060026 | 0.0 | 3.81 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.09665 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055630 -408.39207 -408.39207 -223.0068 177.24638 -147.21192 -699.05485 -408.39207 0 1055700 -408.39425 -408.39425 -8.333313 0.51882754 -3.4847776 -22.033989 -408.39425 0 1055800 -408.39433 -408.39433 0.82910655 -0.10960157 0.88856604 1.7083552 -408.39433 0 1055900 -408.39433 -408.39433 0.89661853 1.3543334 0.16363051 1.1718917 -408.39433 0 1056000 -408.39433 -408.39433 0.031928544 -0.36726996 0.44363408 0.019421507 -408.39433 0 1056100 -408.39433 -408.39433 0.0041797918 0.0072077124 0.0029255873 0.0024060756 -408.39433 0 1056107 -408.39433 -408.39433 -0.0034352683 -0.0060637843 -0.0064108017 0.0021687813 -408.39433 0 Loop time of 1.24917 on 1 procs for 477 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 = -408.392065109 -408.394334741 -408.394334741 Force two-norm initial, final = 0.654709 1.34087e-05 Force max component initial, final = 0.598573 5.48857e-06 Final line search alpha, max atom move = 1 5.48857e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99318 | 0.99318 | 0.99318 | 0.0 | 79.51 Neigh | 0.079901 | 0.079901 | 0.079901 | 0.0 | 6.40 Comm | 0.051177 | 0.051177 | 0.051177 | 0.0 | 4.10 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.1243 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056107 -408.45563 -408.45563 -237.69287 197.94116 -164.60843 -746.41134 -408.45563 0 1056200 -408.45824 -408.45824 -22.364946 -33.64176 -10.967181 -22.485896 -408.45824 0 1056300 -408.45827 -408.45827 0.1729667 0.17904514 0.5342947 -0.19443973 -408.45827 0 1056400 -408.45827 -408.45827 -0.023189414 0.001744175 0.066215311 -0.13752773 -408.45827 0 1056500 -408.45827 -408.45827 -0.10268392 -0.13443087 -0.039470652 -0.13415024 -408.45827 0 1056511 -408.45827 -408.45827 -0.0023985715 0.0027519486 -0.0056385074 -0.0043091559 -408.45827 0 Loop time of 1.08816 on 1 procs for 404 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 = -408.45562719 -408.458271659 -408.458271659 Force two-norm initial, final = 0.70253 7.889e-06 Force max component initial, final = 0.638988 4.8264e-06 Final line search alpha, max atom move = 1 4.8264e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88912 | 0.88912 | 0.88912 | 0.0 | 81.71 Neigh | 0.10206 | 0.10206 | 0.10206 | 0.0 | 9.38 Comm | 0.029159 | 0.029159 | 0.029159 | 0.0 | 2.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.04 Other | | 0.0673 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056511 -408.52121 -408.52121 -242.41464 201.92864 -172.41705 -756.75552 -408.52121 0 1056600 -408.5239 -408.5239 -14.015898 -9.0513416 -26.446391 -6.5499609 -408.5239 0 1056700 -408.52393 -408.52393 1.541047 1.9514285 0.74381777 1.9278946 -408.52393 0 1056800 -408.52393 -408.52393 1.8165784 0.88892483 1.3900316 3.1707787 -408.52393 0 1056900 -408.52393 -408.52393 0.018172463 0.096964894 -0.0020676947 -0.040379811 -408.52393 0 1057000 -408.52393 -408.52393 -0.0036792554 -0.003512461 -0.0029384237 -0.0045868816 -408.52393 0 1057100 -408.52393 -408.52393 -3.9108454e-07 -9.5336249e-06 -4.5346847e-06 1.2895056e-05 -408.52393 0 1057200 -408.52393 -408.52393 8.1054029e-07 9.5646925e-07 4.4678277e-07 1.0283689e-06 -408.52393 0 1057211 -408.52393 -408.52393 -5.9022121e-07 -6.576791e-07 -1.5251606e-07 -9.6046846e-07 -408.52393 0 Loop time of 1.40281 on 1 procs for 700 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 = -408.521211317 -408.523929605 -408.523929605 Force two-norm initial, final = 0.713229 1.02643e-09 Force max component initial, final = 0.647701 8.22181e-10 Final line search alpha, max atom move = 1 8.22181e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 81.14 Neigh | 0.075474 | 0.075474 | 0.075474 | 0.0 | 5.38 Comm | 0.036084 | 0.036084 | 0.036084 | 0.0 | 2.57 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.1521 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 Neighbor list builds = 67 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 : 1057211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057211 -408.58184 -408.58184 -218.04507 198.61142 -166.98601 -685.76061 -408.58184 0 1057300 -408.5841 -408.5841 -13.254855 -0.33791677 -5.3664692 -34.060178 -408.5841 0 1057400 -408.58415 -408.58415 -0.82437301 0.50707305 -0.33343243 -2.6467597 -408.58415 0 1057500 -408.58415 -408.58415 -1.3752843 -2.9130014 -0.82855584 -0.38429575 -408.58415 0 1057600 -408.58415 -408.58415 0.013563379 0.0063493387 0.035538276 -0.0011974782 -408.58415 0 1057700 -408.58415 -408.58415 -0.004964391 0.029866266 -0.048606237 0.0038467977 -408.58415 0 1057726 -408.58415 -408.58415 0.025950022 0.027995717 0.021369975 0.028484373 -408.58415 0 Loop time of 0.734845 on 1 procs for 515 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.581844216 -408.58414751 -408.58414751 Force two-norm initial, final = 0.652513 4.1434e-05 Force max component initial, final = 0.58681 2.43779e-05 Final line search alpha, max atom move = 1 2.43779e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59169 | 0.59169 | 0.59169 | 0.0 | 80.52 Neigh | 0.060248 | 0.060248 | 0.060248 | 0.0 | 8.20 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 3.07 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.08 Other | | 0.05964 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057726 -408.63158 -408.63158 -175.95821 176.16911 -149.35476 -554.68899 -408.63158 0 1057800 -408.63307 -408.63307 -29.049389 -21.011968 -44.463024 -21.673176 -408.63307 0 1057900 -408.6331 -408.6331 2.9481353 5.3287354 3.7887397 -0.27306911 -408.6331 0 1058000 -408.6331 -408.6331 0.01855579 -0.091712397 -0.08259585 0.22997562 -408.6331 0 1058100 -408.6331 -408.6331 1.6356499e-05 1.2124173e-05 1.4002601e-05 2.2942723e-05 -408.6331 0 1058200 -408.6331 -408.6331 2.1251612e-08 -6.8852459e-08 -2.7101845e-07 4.0362574e-07 -408.6331 0 1058255 -408.6331 -408.6331 6.504573e-10 1.7704271e-10 1.1448462e-09 6.2948299e-10 -408.6331 0 Loop time of 0.982397 on 1 procs for 529 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.631579468 -408.633104644 -408.633104644 Force two-norm initial, final = 0.534474 3.02797e-12 Force max component initial, final = 0.474561 9.79431e-13 Final line search alpha, max atom move = 1 9.79431e-13 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80975 | 0.80975 | 0.80975 | 0.0 | 82.43 Neigh | 0.060781 | 0.060781 | 0.060781 | 0.0 | 6.19 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 2.17 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.08986 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1058255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058255 -408.66361 -408.66361 -111.60493 136.50466 -117.76095 -353.5585 -408.66361 0 1058300 -408.66421 -408.66421 -15.748605 -11.395558 -5.0600199 -30.790236 -408.66421 0 1058400 -408.66423 -408.66423 -4.0003893 -6.2833918 -5.0706056 -0.64717049 -408.66423 0 1058500 -408.66423 -408.66423 -0.68072361 -1.5332075 -0.7735457 0.26458235 -408.66423 0 1058600 -408.66423 -408.66423 -0.15247187 0.20222661 -0.43013076 -0.22951146 -408.66423 0 1058700 -408.66423 -408.66423 -0.09152964 0.061115789 0.084603686 -0.42030839 -408.66423 0 1058800 -408.66423 -408.66423 -0.036750347 0.0055960526 -0.036659202 -0.079187891 -408.66423 0 1058900 -408.66423 -408.66423 -0.00046823703 -0.00013533134 -0.0042010938 0.0029317141 -408.66423 0 1059000 -408.66423 -408.66423 -0.00034367339 0.0019974544 0.0031149821 -0.0061434567 -408.66423 0 1059100 -408.66423 -408.66423 3.1316139e-07 -4.5136432e-07 1.1252417e-06 2.6560674e-07 -408.66423 0 1059185 -408.66423 -408.66423 -6.087552e-09 -6.1210698e-09 -3.7316681e-09 -8.409918e-09 -408.66423 0 Loop time of 1.38647 on 1 procs for 930 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 = -408.663605229 -408.664231978 -408.664231978 Force two-norm initial, final = 0.352277 1.09029e-11 Force max component initial, final = 0.302441 7.19463e-12 Final line search alpha, max atom move = 1 7.19463e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 86.67 Neigh | 0.029076 | 0.029076 | 0.029076 | 0.0 | 2.10 Comm | 0.042527 | 0.042527 | 0.042527 | 0.0 | 3.07 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.07 Other | | 0.1121 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1059185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059185 -408.67263 -408.67263 -30.560533 80.957316 -74.765503 -97.873411 -408.67263 0 1059200 -408.67268 -408.67268 24.785744 4.5971819 33.562544 36.197506 -408.67268 0 1059300 -408.67269 -408.67269 -3.5657781 -4.3146013 -1.9816805 -4.4010525 -408.67269 0 1059400 -408.67269 -408.67269 0.0033797336 0.004005343 0.0027404406 0.0033934172 -408.67269 0 1059500 -408.67269 -408.67269 0.0028790118 0.00055202457 0.0051197723 0.0029652384 -408.67269 0 1059600 -408.67269 -408.67269 -4.5922294e-08 -1.8343135e-08 -8.2572787e-08 -3.685096e-08 -408.67269 0 1059700 -408.67269 -408.67269 -1.0100537e-08 3.5748161e-09 -4.0106289e-08 6.229862e-09 -408.67269 0 1059723 -408.67269 -408.67269 8.0695339e-09 7.1289615e-09 9.026779e-09 8.0528613e-09 -408.67269 0 Loop time of 0.705381 on 1 procs for 538 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 = -408.672634631 -408.672685746 -408.672685746 Force two-norm initial, final = 0.128683 1.31269e-11 Force max component initial, final = 0.0837151 7.72127e-12 Final line search alpha, max atom move = 1 7.72127e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62699 | 0.62699 | 0.62699 | 0.0 | 88.89 Neigh | 0.0084956 | 0.0084956 | 0.0084956 | 0.0 | 1.20 Comm | 0.017274 | 0.017274 | 0.017274 | 0.0 | 2.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.08 Other | | 0.05196 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1059723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059723 -408.6557 -408.6557 62.80803 17.518491 -23.180737 194.08634 -408.6557 0 1059800 -408.65588 -408.65588 1.5795577 4.1474155 2.3330486 -1.7417909 -408.65588 0 1059900 -408.65588 -408.65588 -0.68735875 -0.45353397 -1.0026301 -0.60591217 -408.65588 0 1060000 -408.65588 -408.65588 0.026676031 0.03619042 0.011222284 0.032615388 -408.65588 0 1060100 -408.65588 -408.65588 8.4624079e-06 0.00025796472 -0.0011984439 0.00096586637 -408.65588 0 1060200 -408.65588 -408.65588 3.397187e-08 -2.3215624e-07 6.7373605e-08 2.6669824e-07 -408.65588 0 1060300 -408.65588 -408.65588 1.6103336e-08 2.4260175e-08 2.4443419e-09 2.1605491e-08 -408.65588 0 1060400 -408.65588 -408.65588 -3.0989488e-09 -3.7315965e-09 -2.3773904e-09 -3.1878595e-09 -408.65588 0 1060460 -408.65588 -408.65588 -4.1263938e-09 -4.6762994e-09 -5.1398907e-09 -2.5629912e-09 -408.65588 0 Loop time of 1.26618 on 1 procs for 737 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.65570412 -408.655878432 -408.655878432 Force two-norm initial, final = 0.175438 6.46489e-12 Force max component initial, final = 0.166006 4.39657e-12 Final line search alpha, max atom move = 1 4.39657e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 88.49 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 0.94 Comm | 0.040854 | 0.040854 | 0.040854 | 0.0 | 3.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.06 Other | | 0.09214 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 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 : 1060460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060460 -408.61459 -408.61459 152.08438 -48.345004 31.605789 472.99235 -408.61459 0 1060500 -408.61556 -408.61556 -8.6948152 -44.172109 1.0213957 17.066267 -408.61556 0 1060600 -408.61562 -408.61562 -1.5006671 -3.019768 1.9590167 -3.4412501 -408.61562 0 1060700 -408.61562 -408.61562 -0.14427139 -0.14917888 -0.04514402 -0.23849127 -408.61562 0 1060800 -408.61562 -408.61562 -0.18868932 -0.055992479 -0.25196338 -0.2581121 -408.61562 0 1060900 -408.61562 -408.61562 -0.099603221 -0.10811462 -0.072786953 -0.11790809 -408.61562 0 1060955 -408.61562 -408.61562 0.027778746 -0.0049369555 0.14138625 -0.053113053 -408.61562 0 Loop time of 0.649515 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 = -408.614593982 -408.615622477 -408.615622477 Force two-norm initial, final = 0.426375 0.000132904 Force max component initial, final = 0.40458 0.000120949 Final line search alpha, max atom move = 1 0.000120949 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55144 | 0.55144 | 0.55144 | 0.0 | 84.90 Neigh | 0.023277 | 0.023277 | 0.023277 | 0.0 | 3.58 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 2.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05536 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1060955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060955 -408.55451 -408.55451 226.55785 -105.91986 73.204849 712.38857 -408.55451 0 1061000 -408.55668 -408.55668 -3.2521577 -7.1387558 1.1443097 -3.7620269 -408.55668 0 1061100 -408.55676 -408.55676 2.2902562 2.7636319 1.2167247 2.8904119 -408.55676 0 1061200 -408.55676 -408.55676 1.3377317 3.1579136 1.4979153 -0.64263382 -408.55676 0 1061300 -408.55676 -408.55676 2.4022776 1.0444521 3.6461162 2.5162644 -408.55676 0 1061400 -408.55676 -408.55676 0.14307119 0.39879105 0.26027289 -0.22985036 -408.55676 0 1061500 -408.55676 -408.55676 0.031814615 0.0072244608 0.061052049 0.027167336 -408.55676 0 1061600 -408.55676 -408.55676 0.0052867851 0.0035650309 0.016619936 -0.004324612 -408.55676 0 1061700 -408.55676 -408.55676 4.2323517e-06 4.202105e-06 2.8312722e-06 5.6636779e-06 -408.55676 0 1061800 -408.55676 -408.55676 9.2932743e-10 -1.2051006e-09 5.0317951e-09 -1.0387123e-09 -408.55676 0 1061813 -408.55676 -408.55676 -4.0355067e-09 -5.6584658e-09 -1.5959851e-09 -4.8520691e-09 -408.55676 0 Loop time of 1.21595 on 1 procs for 858 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 = -408.55450944 -408.556763439 -408.556763439 Force two-norm initial, final = 0.646698 7.47377e-12 Force max component initial, final = 0.609423 4.84246e-12 Final line search alpha, max atom move = 1 4.84246e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 86.92 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 1.86 Comm | 0.045622 | 0.045622 | 0.045622 | 0.0 | 3.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.08972 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 1061813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061813 -408.48329 -408.48329 273.5512 -149.58327 105.95114 864.28573 -408.48329 0 1061820 -408.48405 -408.48405 63.724818 109.73106 114.51594 -33.072538 -408.48405 0 Loop time of 0.0845869 on 1 procs for 7 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.483294963 -408.484050066 -408.484050066 Force two-norm initial, final = 0.789299 0.237418 Force max component initial, final = 0.7395 0.0980024 Final line search alpha, max atom move = 1.46481e-07 1.43555e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044315 | 0.044315 | 0.044315 | 0.0 | 52.39 Neigh | 0.0050945 | 0.0050945 | 0.0050945 | 0.0 | 6.02 Comm | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.0339 | | | 40.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061820 -408.39804 -408.39804 384.03486 -77.155913 248.06676 981.19373 -408.39804 0 1061900 -408.41076 -408.41076 -3.3893867 27.426457 -29.035425 -8.5591923 -408.41076 0 1062000 -408.41086 -408.41086 -5.5282736 -5.2157327 -1.5814164 -9.7876717 -408.41086 0 1062100 -408.41087 -408.41087 -2.1036337 -3.873032 -1.3678118 -1.0700573 -408.41087 0 1062200 -408.41087 -408.41087 -0.029566685 -0.11254619 0.23030625 -0.20646011 -408.41087 0 1062300 -408.41087 -408.41087 -0.11102752 0.0045185429 -0.27624762 -0.061353477 -408.41087 0 1062400 -408.41087 -408.41087 0.11284072 0.12368955 0.1775335 0.0372991 -408.41087 0 1062500 -408.41087 -408.41087 -0.016380128 0.014475997 -0.017432345 -0.046184035 -408.41087 0 1062562 -408.41087 -408.41087 0.077958949 0.050432299 0.078080926 0.10536362 -408.41087 0 Loop time of 1.12286 on 1 procs for 742 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 = -408.39803978 -408.410869426 -408.410869426 Force two-norm initial, final = 0.982107 0.000123463 Force max component initial, final = 0.839656 9.01657e-05 Final line search alpha, max atom move = 1 9.01657e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92836 | 0.92836 | 0.92836 | 0.0 | 82.68 Neigh | 0.071521 | 0.071521 | 0.071521 | 0.0 | 6.37 Comm | 0.031739 | 0.031739 | 0.031739 | 0.0 | 2.83 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.07 Other | | 0.09031 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1062562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062562 -408.33197 -408.33197 303.27176 -180.24831 132.10684 957.95676 -408.33197 0 1062600 -408.33567 -408.33567 -12.907529 -100.19182 -11.889796 73.359032 -408.33567 0 1062700 -408.33586 -408.33586 1.5230177 2.3252033 -1.5260719 3.7699217 -408.33586 0 1062800 -408.33586 -408.33586 0.3761806 -1.1493517 0.44472782 1.8331657 -408.33586 0 1062900 -408.33586 -408.33586 0.28320536 -0.16934283 -0.84465273 1.8636116 -408.33586 0 1063000 -408.33586 -408.33586 0.022436055 0.032615112 0.040790654 -0.0060976012 -408.33586 0 1063100 -408.33586 -408.33586 -0.0007440198 -0.0037543389 -0.00025407199 0.0017763515 -408.33586 0 1063151 -408.33586 -408.33586 0.0015908023 0.0016398119 0.0016951903 0.0014374046 -408.33586 0 Loop time of 1.15414 on 1 procs for 589 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 = -408.331970299 -408.335862375 -408.335862375 Force two-norm initial, final = 0.877431 2.39859e-06 Force max component initial, final = 0.820041 1.45141e-06 Final line search alpha, max atom move = 1 1.45141e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97408 | 0.97408 | 0.97408 | 0.0 | 84.40 Neigh | 0.02655 | 0.02655 | 0.02655 | 0.0 | 2.30 Comm | 0.032814 | 0.032814 | 0.032814 | 0.0 | 2.84 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.1199 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 1063151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063151 -408.26261 -408.26261 285.69608 -177.28251 127.62809 906.74267 -408.26261 0 1063163 -408.26505 -408.26505 30.722492 -37.597724 99.820572 29.944628 -408.26505 0 Loop time of 0.04178 on 1 procs for 12 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.262607707 -408.265051179 -408.265051179 Force two-norm initial, final = 0.831358 0.103192 Force max component initial, final = 0.776407 0.085493 Final line search alpha, max atom move = 8.92399e-07 7.62939e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034334 | 0.034334 | 0.034334 | 0.0 | 82.18 Neigh | 0.0026588 | 0.0026588 | 0.0026588 | 0.0 | 6.36 Comm | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.003504 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063163 -408.19872 -408.19872 292.3958 -202.60873 218.10514 861.69099 -408.19872 0 1063200 -408.20329 -408.20329 -125.9651 -75.280021 -221.44826 -81.167016 -408.20329 0 1063300 -408.20379 -408.20379 7.8338099 14.49525 -7.7082388 16.714418 -408.20379 0 1063400 -408.20382 -408.20382 -2.7201424 -5.1615658 -1.0767771 -1.9220843 -408.20382 0 1063500 -408.20382 -408.20382 0.63960368 -0.40067811 1.6349679 0.68452127 -408.20382 0 1063600 -408.20382 -408.20382 -0.044692064 0.09195264 0.15112025 -0.37714909 -408.20382 0 1063700 -408.20382 -408.20382 9.8249204e-05 0.0060585029 -0.0019701906 -0.0037935646 -408.20382 0 1063800 -408.20382 -408.20382 0.00022120583 -0.00023037527 0.00033176604 0.00056222671 -408.20382 0 1063862 -408.20382 -408.20382 -1.5985732e-06 6.0248317e-06 -1.1402835e-05 5.8228399e-07 -408.20382 0 Loop time of 1.16385 on 1 procs for 699 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 = -408.198717187 -408.203818855 -408.203818855 Force two-norm initial, final = 0.815021 1.52341e-08 Force max component initial, final = 0.737996 9.76726e-09 Final line search alpha, max atom move = 1 9.76726e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98209 | 0.98209 | 0.98209 | 0.0 | 84.38 Neigh | 0.047369 | 0.047369 | 0.047369 | 0.0 | 4.07 Comm | 0.040838 | 0.040838 | 0.040838 | 0.0 | 3.51 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.09268 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1063862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063862 -408.15022 -408.15022 215.96129 -132.08858 98.133184 681.83927 -408.15022 0 1063900 -408.15206 -408.15206 6.4586937 -77.354256 157.49606 -60.765719 -408.15206 0 1064000 -408.15214 -408.15214 -2.9130764 -6.6035693 0.13027609 -2.2659359 -408.15214 0 1064100 -408.15214 -408.15214 0.73031701 1.8298625 1.5851537 -1.2240651 -408.15214 0 1064200 -408.15214 -408.15214 1.4495462 1.1724292 0.41018354 2.7660259 -408.15214 0 1064300 -408.15214 -408.15214 0.0098289491 0.014096561 0.012612218 0.0027780684 -408.15214 0 1064400 -408.15214 -408.15214 0.00031335702 9.9572995e-05 0.00045764429 0.00038285378 -408.15214 0 1064500 -408.15214 -408.15214 4.5898265e-07 1.0654324e-06 -5.4290103e-06 5.7405259e-06 -408.15214 0 1064600 -408.15214 -408.15214 -7.9000162e-08 -5.6105002e-07 3.876001e-08 2.8528953e-07 -408.15214 0 1064700 -408.15214 -408.15214 1.4062486e-08 2.2632899e-08 -9.1252115e-09 2.8679771e-08 -408.15214 0 1064764 -408.15214 -408.15214 1.2160138e-09 -7.2272833e-10 -7.7243493e-10 5.1432047e-09 -408.15214 0 Loop time of 1.03895 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.150216254 -408.152143601 -408.152143601 Force two-norm initial, final = 0.624621 4.84024e-12 Force max component initial, final = 0.584124 4.40578e-12 Final line search alpha, max atom move = 1 4.40578e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89415 | 0.89415 | 0.89415 | 0.0 | 86.06 Neigh | 0.030106 | 0.030106 | 0.030106 | 0.0 | 2.90 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 2.82 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.08434 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1064764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064764 -408.11094 -408.11094 167.82745 -105.59713 77.049007 532.03047 -408.11094 0 1064800 -408.11203 -408.11203 30.960772 73.047494 -38.582884 58.417705 -408.11203 0 1064900 -408.11211 -408.11211 -1.3675218 -0.80556505 -2.6064078 -0.69059266 -408.11211 0 1065000 -408.11211 -408.11211 -0.41877009 -0.51915259 -0.49184435 -0.24531333 -408.11211 0 1065100 -408.11211 -408.11211 -0.19401183 -0.16858985 -0.36004787 -0.05339777 -408.11211 0 1065200 -408.11211 -408.11211 0.062612035 0.078453314 0.062642438 0.046740352 -408.11211 0 1065300 -408.11211 -408.11211 0.00084106416 0.00098458065 0.0007011228 0.00083748903 -408.11211 0 1065400 -408.11211 -408.11211 3.0715254e-07 1.3609818e-05 3.2068608e-06 -1.5895221e-05 -408.11211 0 1065487 -408.11211 -408.11211 -3.1102555e-08 -1.5163936e-07 -1.5750871e-07 2.1584041e-07 -408.11211 0 Loop time of 1.01927 on 1 procs for 723 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 = -408.110935232 -408.112109803 -408.112109803 Force two-norm initial, final = 0.487661 4.54227e-10 Force max component initial, final = 0.455878 1.84935e-10 Final line search alpha, max atom move = 1 1.84935e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85315 | 0.85315 | 0.85315 | 0.0 | 83.70 Neigh | 0.051005 | 0.051005 | 0.051005 | 0.0 | 5.00 Comm | 0.023622 | 0.023622 | 0.023622 | 0.0 | 2.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.09066 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1065487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065487 -408.08368 -408.08368 117.06368 -73.027335 53.90212 370.31626 -408.08368 0 1065500 -408.08415 -408.08415 16.679698 15.666119 16.280602 18.092372 -408.08415 0 1065600 -408.08425 -408.08425 -3.7462595 -6.4724031 -1.9686045 -2.7977708 -408.08425 0 1065700 -408.08425 -408.08425 -0.82288411 -0.54342265 -1.412935 -0.51229465 -408.08425 0 1065800 -408.08425 -408.08425 -0.35277078 -0.26990924 -0.59170315 -0.19669995 -408.08425 0 1065900 -408.08425 -408.08425 -0.17694513 -0.18796287 -0.27507618 -0.067796351 -408.08425 0 1066000 -408.08425 -408.08425 0.00036163836 -0.0052120466 0.0030421868 0.003254775 -408.08425 0 1066100 -408.08425 -408.08425 0.0016479603 -0.0010943533 0.0036790343 0.0023592 -408.08425 0 1066156 -408.08425 -408.08425 0.00063938743 2.441333e-05 0.0010853353 0.00080841366 -408.08425 0 Loop time of 1.27097 on 1 procs for 669 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 = -408.083677797 -408.08424903 -408.08424903 Force two-norm initial, final = 0.339295 1.25422e-06 Force max component initial, final = 0.317363 9.30226e-07 Final line search alpha, max atom move = 1 9.30226e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 84.72 Neigh | 0.016762 | 0.016762 | 0.016762 | 0.0 | 1.32 Comm | 0.055633 | 0.055633 | 0.055633 | 0.0 | 4.38 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.121 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1066156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066156 -408.0688 -408.0688 64.183717 -38.22541 28.361956 202.41461 -408.0688 0 1066200 -408.06897 -408.06897 -9.011372 -31.228567 5.5049666 -1.310516 -408.06897 0 1066300 -408.06898 -408.06898 0.078308945 -0.53896697 0.72848681 0.045406993 -408.06898 0 1066400 -408.06898 -408.06898 -0.47531406 -0.30593601 -0.63141468 -0.48859149 -408.06898 0 1066500 -408.06898 -408.06898 -0.031982826 -0.070248917 -0.1028019 0.07710234 -408.06898 0 1066600 -408.06898 -408.06898 -0.0043918897 -0.0099126636 -0.0074562312 0.0041932256 -408.06898 0 1066700 -408.06898 -408.06898 -0.0026986495 -0.002926941 -0.0020810142 -0.0030879931 -408.06898 0 1066785 -408.06898 -408.06898 0.00022328141 0.00026517754 0.00019727105 0.00020739564 -408.06898 0 Loop time of 1.09069 on 1 procs for 629 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 = -408.068803915 -408.068975524 -408.068975524 Force two-norm initial, final = 0.185027 3.35863e-07 Force max component initial, final = 0.173491 2.27307e-07 Final line search alpha, max atom move = 1 2.27307e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96196 | 0.96196 | 0.96196 | 0.0 | 88.20 Neigh | 0.0082352 | 0.0082352 | 0.0082352 | 0.0 | 0.76 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 1.96 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.07 Other | | 0.09825 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1066785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066785 -408.06704 -408.06704 7.1039235 -5.9408124 4.6716723 22.58091 -408.06704 0 1066800 -408.06705 -408.06705 -1.6499103 -3.6355285 -0.66978271 -0.6444197 -408.06705 0 1066900 -408.06705 -408.06705 -0.1219624 -0.16836687 0.094727121 -0.29224746 -408.06705 0 1067000 -408.06705 -408.06705 -0.015888261 0.007184575 -0.020964311 -0.033885048 -408.06705 0 1067100 -408.06705 -408.06705 -0.0001637599 -3.3902582e-05 -0.00042482999 -3.2547143e-05 -408.06705 0 1067200 -408.06705 -408.06705 1.3439983e-06 1.1996326e-06 1.4995696e-06 1.3327927e-06 -408.06705 0 1067280 -408.06705 -408.06705 -2.6311298e-08 -3.025446e-08 -1.6543967e-08 -3.2135468e-08 -408.06705 0 Loop time of 0.678997 on 1 procs for 495 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 = -408.067042923 -408.067046516 -408.067046516 Force two-norm initial, final = 0.0218123 4.04736e-11 Force max component initial, final = 0.0193555 2.75453e-11 Final line search alpha, max atom move = 1 2.75453e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55509 | 0.55509 | 0.55509 | 0.0 | 81.75 Neigh | 0.00281 | 0.00281 | 0.00281 | 0.0 | 0.41 Comm | 0.035818 | 0.035818 | 0.035818 | 0.0 | 5.28 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.0846 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1067280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067280 -408.07744 -408.07744 -43.358569 26.409301 -21.189724 -135.29528 -408.07744 0 1067300 -408.07751 -408.07751 9.8360472 24.19448 21.82608 -16.512418 -408.07751 0 1067400 -408.07752 -408.07752 1.8714212 2.0897424 5.2974887 -1.7729674 -408.07752 0 1067500 -408.07752 -408.07752 1.2587053 0.05912928 1.5048506 2.2121359 -408.07752 0 1067600 -408.07752 -408.07752 0.78574392 1.4687844 -0.04390093 0.93234825 -408.07752 0 1067700 -408.07752 -408.07752 0.091034942 0.11846622 0.13782739 0.016811218 -408.07752 0 1067800 -408.07752 -408.07752 4.0958377e-05 0.00010209468 -0.00085392693 0.00087470738 -408.07752 0 1067900 -408.07752 -408.07752 9.5300552e-07 1.0621452e-05 -4.2858357e-06 -3.4765996e-06 -408.07752 0 1068000 -408.07752 -408.07752 9.5084029e-10 -1.1204544e-09 7.8532867e-09 -3.8803115e-09 -408.07752 0 1068092 -408.07752 -408.07752 1.8732732e-09 -1.4111628e-09 -6.1117278e-10 7.642155e-09 -408.07752 0 Loop time of 1.02815 on 1 procs for 812 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 = -408.077444383 -408.07752278 -408.07752278 Force two-norm initial, final = 0.124069 1.39289e-11 Force max component initial, final = 0.115971 6.55071e-12 Final line search alpha, max atom move = 1 6.55071e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89673 | 0.89673 | 0.89673 | 0.0 | 87.22 Neigh | 0.013529 | 0.013529 | 0.013529 | 0.0 | 1.32 Comm | 0.02827 | 0.02827 | 0.02827 | 0.0 | 2.75 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.08 Other | | 0.08862 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1068092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068092 -408.09997 -408.09997 -92.575869 58.325923 -39.101738 -296.95179 -408.09997 0 1068100 -408.10023 -408.10023 0.91505343 16.530687 -19.123452 5.3379252 -408.10023 0 1068200 -408.10035 -408.10035 8.8869007 4.8640647 15.919251 5.8773867 -408.10035 0 1068300 -408.10035 -408.10035 -0.077261492 -0.11555962 1.1381855 -1.2544103 -408.10035 0 1068400 -408.10035 -408.10035 -0.017411303 -0.012560794 -0.011929001 -0.027744114 -408.10035 0 1068500 -408.10035 -408.10035 4.3954446e-07 -5.4828152e-07 3.1692114e-06 -1.3022965e-06 -408.10035 0 1068600 -408.10035 -408.10035 -5.0041743e-09 -4.6808813e-09 -9.1885051e-09 -1.1431364e-09 -408.10035 0 1068627 -408.10035 -408.10035 -7.2851824e-09 -2.6873216e-09 -3.271182e-09 -1.5897043e-08 -408.10035 0 Loop time of 0.686497 on 1 procs for 535 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 = -408.099968405 -408.100350336 -408.100350336 Force two-norm initial, final = 0.271511 1.43177e-11 Force max component initial, final = 0.254527 1.36263e-11 Final line search alpha, max atom move = 1 1.36263e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58213 | 0.58213 | 0.58213 | 0.0 | 84.80 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 3.86 Comm | 0.019898 | 0.019898 | 0.019898 | 0.0 | 2.90 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.05731 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1068627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068627 -408.13489 -408.13489 -142.51079 89.049149 -65.579051 -451.00247 -408.13489 0 1068700 -408.13576 -408.13576 -0.021632567 -2.9949313 7.8592464 -4.9292128 -408.13576 0 1068800 -408.13578 -408.13578 -0.15184468 -0.0045557826 0.38924653 -0.8402248 -408.13578 0 1068900 -408.13578 -408.13578 1.3127982 0.79911965 1.7446848 1.3945901 -408.13578 0 1069000 -408.13578 -408.13578 -0.51614026 -0.6531524 -0.32389943 -0.57136894 -408.13578 0 1069070 -408.13578 -408.13578 -0.00032060259 -0.00025448988 -0.00053687895 -0.00017043896 -408.13578 0 Loop time of 0.567719 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.134887526 -408.135781078 -408.135781078 Force two-norm initial, final = 0.413181 7.82071e-07 Force max component initial, final = 0.386531 4.60078e-07 Final line search alpha, max atom move = 1 4.60078e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47016 | 0.47016 | 0.47016 | 0.0 | 82.82 Neigh | 0.032553 | 0.032553 | 0.032553 | 0.0 | 5.73 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 3.02 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04733 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1069070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069070 -408.18142 -408.18142 -186.82585 116.0196 -85.452841 -591.04431 -408.18142 0 1069100 -408.18284 -408.18284 -55.909645 -94.297223 -17.146225 -56.285485 -408.18284 0 1069200 -408.18297 -408.18297 -5.2365857 -2.233417 -12.067188 -1.4091517 -408.18297 0 1069300 -408.18298 -408.18298 1.7006472 1.2819169 2.1546595 1.6653651 -408.18298 0 1069400 -408.18298 -408.18298 -1.0276608 -0.56007488 -1.0945002 -1.4284073 -408.18298 0 1069500 -408.18298 -408.18298 -0.0024840275 0.039258369 -0.069386124 0.022675673 -408.18298 0 1069520 -408.18298 -408.18298 -0.01781619 -0.011328275 -0.01920084 -0.022919454 -408.18298 0 Loop time of 0.543765 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 = -408.181416551 -408.182975747 -408.182975747 Force two-norm initial, final = 0.541454 3.35785e-05 Force max component initial, final = 0.506479 1.96416e-05 Final line search alpha, max atom move = 1 1.96416e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44533 | 0.44533 | 0.44533 | 0.0 | 81.90 Neigh | 0.038682 | 0.038682 | 0.038682 | 0.0 | 7.11 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 3.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.08 Other | | 0.04286 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1069520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069520 -408.23922 -408.23922 -229.21524 131.27971 -102.84221 -716.08322 -408.23922 0 1069600 -408.24152 -408.24152 -3.0936781 -11.268968 1.8468375 0.14109597 -408.24152 0 1069700 -408.24154 -408.24154 -0.73164475 0.15884119 -0.61102824 -1.7427472 -408.24154 0 1069800 -408.24154 -408.24154 -0.25021186 0.18106346 -0.58681873 -0.3448803 -408.24154 0 1069900 -408.24154 -408.24154 0.0023356007 -0.018226496 0.0026109304 0.022622368 -408.24154 0 1070000 -408.24154 -408.24154 0.00036551627 -0.0021444981 0.0013626178 0.0018784291 -408.24154 0 1070040 -408.24154 -408.24154 -0.00032281178 -0.00011496279 -0.00063168313 -0.00022178943 -408.24154 0 Loop time of 0.644815 on 1 procs for 520 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 = -408.239219492 -408.241536703 -408.241536703 Force two-norm initial, final = 0.654573 5.85671e-07 Force max component initial, final = 0.613511 5.41104e-07 Final line search alpha, max atom move = 1 5.41104e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5361 | 0.5361 | 0.5361 | 0.0 | 83.14 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 5.67 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.05238 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1070040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070040 -408.30556 -408.30556 -256.19533 154.34447 -114.6538 -808.27665 -408.30556 0 1070100 -408.3085 -408.3085 -5.4668395 4.6267338 -11.166394 -9.8608583 -408.3085 0 1070200 -408.30857 -408.30857 0.62021541 3.6476059 2.7013033 -4.488263 -408.30857 0 1070300 -408.30857 -408.30857 3.4752044 1.6171153 3.5534778 5.2550202 -408.30857 0 1070400 -408.30857 -408.30857 1.073914 1.2229012 0.82067637 1.1781645 -408.30857 0 1070500 -408.30857 -408.30857 0.0071303032 0.0042662366 0.010159142 0.0069655309 -408.30857 0 1070600 -408.30857 -408.30857 1.0787631e-05 1.1809313e-05 9.7546278e-06 1.0798953e-05 -408.30857 0 1070678 -408.30857 -408.30857 6.5995979e-07 6.8068323e-07 8.4522713e-07 4.5396902e-07 -408.30857 0 Loop time of 0.782 on 1 procs for 638 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 = -408.305556493 -408.308571558 -408.308571558 Force two-norm initial, final = 0.740063 1.02843e-09 Force max component initial, final = 0.692339 7.23853e-10 Final line search alpha, max atom move = 1 7.23853e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65673 | 0.65673 | 0.65673 | 0.0 | 83.98 Neigh | 0.037388 | 0.037388 | 0.037388 | 0.0 | 4.78 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 2.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.06418 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1070678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070678 -408.37898 -408.37898 -279.03905 158.76478 -124.48785 -871.39408 -408.37898 0 1070700 -408.38211 -408.38211 195.78558 174.97219 208.28021 204.10435 -408.38211 0 1070800 -408.38253 -408.38253 -5.681825 -3.5256169 -6.2023442 -7.3175139 -408.38253 0 1070900 -408.38253 -408.38253 0.65383834 3.5328517 -0.92106486 -0.65027188 -408.38253 0 1071000 -408.38253 -408.38253 -0.31532487 -0.85727186 -0.68556922 0.59686647 -408.38253 0 1071100 -408.38254 -408.38254 -0.40148838 -0.62207306 -0.19851906 -0.38387302 -408.38254 0 1071200 -408.38254 -408.38254 -0.003953629 -0.0048766986 -0.0028778925 -0.0041062958 -408.38254 0 1071300 -408.38254 -408.38254 -2.6360227e-05 -1.9077212e-05 -2.172705e-05 -3.8276419e-05 -408.38254 0 1071399 -408.38254 -408.38254 8.0351502e-08 -7.116776e-08 3.683619e-07 -5.613963e-08 -408.38254 0 Loop time of 0.972747 on 1 procs for 721 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 = -408.37898074 -408.382535124 -408.382535124 Force two-norm initial, final = 0.797056 3.69873e-10 Force max component initial, final = 0.746215 3.15384e-10 Final line search alpha, max atom move = 1 3.15384e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83305 | 0.83305 | 0.83305 | 0.0 | 85.64 Neigh | 0.036974 | 0.036974 | 0.036974 | 0.0 | 3.80 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 2.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.08 Other | | 0.07576 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1071399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071399 -408.45465 -408.45465 -280.0925 159.89476 -119.08494 -881.08733 -408.45465 0 1071400 -408.45483 -408.45483 260.43741 418.79298 283.00781 79.511437 -408.45483 0 1071500 -408.45833 -408.45833 -11.656319 1.8048038 -46.136344 9.3625822 -408.45833 0 1071600 -408.45836 -408.45836 0.89959381 0.9548209 1.1873478 0.55661269 -408.45836 0 1071700 -408.45836 -408.45836 -0.11015101 -0.23468471 -0.11963299 0.023864687 -408.45836 0 1071800 -408.45836 -408.45836 0.11021086 0.15566378 0.069768742 0.10520005 -408.45836 0 1071900 -408.45836 -408.45836 0.0042385499 0.0027468612 0.0032334634 0.0067353251 -408.45836 0 1072000 -408.45836 -408.45836 0.00070676664 0.00045112316 0.00095753069 0.00071164608 -408.45836 0 1072100 -408.45836 -408.45836 3.3152871e-05 3.4002484e-05 3.1856527e-05 3.3599601e-05 -408.45836 0 1072200 -408.45836 -408.45836 -8.4833945e-09 6.6922027e-09 -1.0982928e-08 -2.1159459e-08 -408.45836 0 1072226 -408.45836 -408.45836 -2.3039084e-08 6.6693003e-10 4.6421654e-09 -7.4426347e-08 -408.45836 0 Loop time of 1.18273 on 1 procs for 827 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 = -408.454652457 -408.458358693 -408.458358693 Force two-norm initial, final = 0.805674 6.44604e-11 Force max component initial, final = 0.754314 6.37279e-11 Final line search alpha, max atom move = 1 6.37279e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 84.65 Neigh | 0.04528 | 0.04528 | 0.04528 | 0.0 | 3.83 Comm | 0.031039 | 0.031039 | 0.031039 | 0.0 | 2.62 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.07 Other | | 0.1042 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1072226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072226 -408.52791 -408.52791 -265.8828 144.05723 -106.57461 -835.13103 -408.52791 0 1072300 -408.53122 -408.53122 12.274036 0.33977111 7.0457239 29.436612 -408.53122 0 1072400 -408.53128 -408.53128 -0.15595384 -1.3680983 1.8083412 -0.9081044 -408.53128 0 1072500 -408.53128 -408.53128 -0.40833324 -0.52494455 -0.76527978 0.065224595 -408.53128 0 1072600 -408.53128 -408.53128 -0.15404754 -0.13766149 -0.2386473 -0.085833826 -408.53128 0 1072693 -408.53128 -408.53128 -0.0013261489 -0.018392728 0.0028990789 0.011515202 -408.53128 0 Loop time of 0.614994 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.52790583 -408.531283616 -408.531283616 Force two-norm initial, final = 0.762398 2.16045e-05 Force max component initial, final = 0.714783 1.57347e-05 Final line search alpha, max atom move = 1 1.57347e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50266 | 0.50266 | 0.50266 | 0.0 | 81.73 Neigh | 0.042438 | 0.042438 | 0.042438 | 0.0 | 6.90 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 3.07 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.05045 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1072693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072693 -408.59292 -408.59292 -233.68041 112.79327 -82.843823 -730.99067 -408.59292 0 1072700 -408.59471 -408.59471 -41.75603 -77.862729 -50.04501 2.6396488 -408.59471 0 1072800 -408.59548 -408.59548 19.35801 -6.2908103 53.475162 10.889677 -408.59548 0 1072900 -408.59549 -408.59549 0.041864836 0.12300091 0.21514718 -0.21255359 -408.59549 0 1073000 -408.59549 -408.59549 0.22251318 0.21497807 0.430702 0.021859467 -408.59549 0 1073100 -408.59549 -408.59549 0.0059090252 0.0055134684 0.0062724071 0.0059412002 -408.59549 0 1073200 -408.59549 -408.59549 4.5601584e-06 -7.2065259e-05 2.2564408e-05 6.3181327e-05 -408.59549 0 1073300 -408.59549 -408.59549 -9.7562024e-08 -3.0114617e-06 4.9299412e-06 -2.2111656e-06 -408.59549 0 1073400 -408.59549 -408.59549 2.6422164e-09 1.0000754e-08 6.922149e-09 -8.996254e-09 -408.59549 0 1073420 -408.59549 -408.59549 1.1271069e-08 2.2395847e-08 1.1991315e-08 -5.7395426e-10 -408.59549 0 Loop time of 0.931507 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.592922652 -408.59549118 -408.59549118 Force two-norm initial, final = 0.664348 2.42752e-11 Force max component initial, final = 0.625501 1.91558e-11 Final line search alpha, max atom move = 1 1.91558e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77404 | 0.77404 | 0.77404 | 0.0 | 83.10 Neigh | 0.050587 | 0.050587 | 0.050587 | 0.0 | 5.43 Comm | 0.027862 | 0.027862 | 0.027862 | 0.0 | 2.99 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.08 Other | | 0.07803 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073420 -408.64125 -408.64125 -169.44372 67.249454 -41.548891 -534.03172 -408.64125 0 1073500 -408.64264 -408.64264 9.1191736 5.6817725 21.802203 -0.12645433 -408.64264 0 1073600 -408.64265 -408.64265 0.9814693 1.1308259 1.3371366 0.47644541 -408.64265 0 1073700 -408.64265 -408.64265 -0.44291836 -0.34487992 -0.18883155 -0.79504361 -408.64265 0 1073800 -408.64265 -408.64265 -0.1303991 -0.11248636 -0.15624726 -0.12246367 -408.64265 0 1073900 -408.64265 -408.64265 -0.013734276 -0.016030669 -0.010136754 -0.015035404 -408.64265 0 1074000 -408.64265 -408.64265 -0.0010402033 0.0054730616 -0.0065781942 -0.0020154774 -408.64265 0 1074009 -408.64265 -408.64265 0.0023127295 0.0025434568 0.0018712057 0.0025235259 -408.64265 0 Loop time of 0.834263 on 1 procs for 589 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 = -408.641248092 -408.642653007 -408.642653007 Force two-norm initial, final = 0.483094 3.94056e-06 Force max component initial, final = 0.456873 2.17532e-06 Final line search alpha, max atom move = 1 2.17532e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69536 | 0.69536 | 0.69536 | 0.0 | 83.35 Neigh | 0.034405 | 0.034405 | 0.034405 | 0.0 | 4.12 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 2.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.08099 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1074009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074009 -408.66786 -408.66786 -92.975474 9.3268759 3.1789404 -291.43224 -408.66786 0 1074100 -408.66826 -408.66826 -6.539336 -12.44713 -8.2669213 1.0960429 -408.66826 0 1074200 -408.66827 -408.66827 -2.8640757 -3.7567085 -4.5422863 -0.29323218 -408.66827 0 1074300 -408.66827 -408.66827 -1.7856746 -0.84998071 -3.2307002 -1.2763428 -408.66827 0 1074400 -408.66827 -408.66827 -0.65837295 -0.92408691 -0.73380319 -0.31722876 -408.66827 0 1074500 -408.66827 -408.66827 -0.20036934 -0.23070458 -0.16131866 -0.20908478 -408.66827 0 1074600 -408.66827 -408.66827 -0.27855524 -0.095642464 -0.30888943 -0.43113384 -408.66827 0 1074700 -408.66827 -408.66827 -0.17554967 -0.30743005 -0.034241539 -0.18497742 -408.66827 0 1074800 -408.66827 -408.66827 -0.0098025099 -0.015722628 -0.0110271 -0.0026578009 -408.66827 0 1074823 -408.66827 -408.66827 3.5383186e-05 0.00050400433 0.0004177435 -0.00081559827 -408.66827 0 Loop time of 1.04968 on 1 procs for 814 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.667856009 -408.668269378 -408.668269378 Force two-norm initial, final = 0.261232 1.93442e-06 Force max component initial, final = 0.24929 6.97709e-07 Final line search alpha, max atom move = 1 6.97709e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89328 | 0.89328 | 0.89328 | 0.0 | 85.10 Neigh | 0.034115 | 0.034115 | 0.034115 | 0.0 | 3.25 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 2.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.09 Other | | 0.09071 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1074823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074823 -408.6694 -408.6694 -5.3329669 -58.00733 53.558927 -11.550497 -408.6694 0 1074900 -408.6694 -408.6694 -0.045332361 -0.023407086 -0.010458475 -0.10213152 -408.6694 0 1074989 -408.6694 -408.6694 0.031495209 0.057207803 0.021831196 0.015446628 -408.6694 0 Loop time of 0.199432 on 1 procs for 166 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.669399871 -408.669402777 -408.669402777 Force two-norm initial, final = 0.0683239 5.48703e-05 Force max component initial, final = 0.0496155 4.89338e-05 Final line search alpha, max atom move = 1 4.89338e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17588 | 0.17588 | 0.17588 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056748 | 0.0056748 | 0.0056748 | 0.0 | 2.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.09 Other | | 0.01767 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 1074989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074989 -408.64635 -408.64635 82.350229 -124.8114 104.08378 267.77831 -408.64635 0 1075000 -408.64664 -408.64664 -32.049719 -10.820243 -68.375853 -16.95306 -408.64664 0 1075100 -408.6467 -408.6467 1.8978914 2.3456035 2.1869429 1.1611277 -408.6467 0 1075200 -408.6467 -408.6467 -0.046293924 0.40650482 -0.69682418 0.15143759 -408.6467 0 1075300 -408.6467 -408.6467 0.0047095616 -0.31925539 0.17984453 0.15353954 -408.6467 0 1075400 -408.6467 -408.6467 -0.19203333 -0.13942707 -0.23571095 -0.20096198 -408.6467 0 1075496 -408.6467 -408.6467 -0.0083765693 -0.027353192 0.029306946 -0.027083462 -408.6467 0 Loop time of 0.718075 on 1 procs for 507 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 = -408.64634997 -408.646699486 -408.646699486 Force two-norm initial, final = 0.277253 4.3427e-05 Force max component initial, final = 0.229038 2.50666e-05 Final line search alpha, max atom move = 1 2.50666e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63281 | 0.63281 | 0.63281 | 0.0 | 88.13 Neigh | 0.0097864 | 0.0097864 | 0.0097864 | 0.0 | 1.36 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 2.57 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.08 Other | | 0.05639 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075496 -408.60204 -408.60204 164.00959 -173.05028 146.1048 518.97426 -408.60204 0 1075500 -408.60227 -408.60227 -272.06234 -376.76988 -560.3858 120.96867 -408.60227 0 1075600 -408.60326 -408.60326 3.5027184 8.5044892 -1.2529378 3.2566038 -408.60326 0 1075700 -408.60327 -408.60327 0.63213181 -0.022576643 0.29315446 1.6258176 -408.60327 0 1075800 -408.60327 -408.60327 0.37621262 0.61085748 -0.15520677 0.67298715 -408.60327 0 1075900 -408.60327 -408.60327 -0.036193348 -0.7832656 0.82430361 -0.14961806 -408.60327 0 1076000 -408.60327 -408.60327 2.5045915e-05 4.3039382e-05 -0.0005828423 0.00061494066 -408.60327 0 1076100 -408.60327 -408.60327 -2.5585952e-05 -1.5212725e-05 -1.3283462e-05 -4.8261669e-05 -408.60327 0 1076200 -408.60327 -408.60327 -8.0570346e-08 2.1287169e-06 -8.8152499e-07 -1.4889029e-06 -408.60327 0 1076268 -408.60327 -408.60327 -1.7773371e-08 -1.4737663e-08 -1.6163534e-08 -2.2418918e-08 -408.60327 0 Loop time of 0.967955 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.602035534 -408.603268017 -408.603268017 Force two-norm initial, final = 0.503016 4.02268e-11 Force max component initial, final = 0.443922 1.91745e-11 Final line search alpha, max atom move = 1 1.91745e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83044 | 0.83044 | 0.83044 | 0.0 | 85.79 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 2.61 Comm | 0.027583 | 0.027583 | 0.027583 | 0.0 | 2.85 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.09 Other | | 0.0836 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076268 -408.54412 -408.54412 218.72289 -204.41124 172.94948 687.63043 -408.54412 0 1076300 -408.54609 -408.54609 -38.119531 -57.501226 -1.8281303 -55.029236 -408.54609 0 1076400 -408.54627 -408.54627 2.0405456 3.0500372 0.3862543 2.6853453 -408.54627 0 1076500 -408.54627 -408.54627 0.020622227 -0.86612734 -0.31520219 1.2431962 -408.54627 0 1076600 -408.54627 -408.54627 1.1156132 0.99353423 1.5615678 0.79173766 -408.54627 0 1076700 -408.54627 -408.54627 0.004788161 0.0012160252 0.0085109381 0.0046375197 -408.54627 0 1076800 -408.54627 -408.54627 0.00043498644 0.0017507137 0.0003158372 -0.00076159154 -408.54627 0 1076900 -408.54627 -408.54627 8.7026804e-06 -4.9761635e-07 1.9879543e-05 6.7261141e-06 -408.54627 0 1077000 -408.54627 -408.54627 -1.6192202e-07 2.8020663e-08 -4.1589821e-07 -9.7888519e-08 -408.54627 0 1077052 -408.54627 -408.54627 -1.9273747e-08 -2.7616574e-08 -3.1596989e-08 1.3923212e-09 -408.54627 0 Loop time of 0.967926 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.544121144 -408.546266575 -408.546266575 Force two-norm initial, final = 0.656802 4.99491e-11 Force max component initial, final = 0.588264 2.70328e-11 Final line search alpha, max atom move = 1 2.70328e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8226 | 0.8226 | 0.8226 | 0.0 | 84.99 Neigh | 0.03552 | 0.03552 | 0.03552 | 0.0 | 3.67 Comm | 0.027937 | 0.027937 | 0.027937 | 0.0 | 2.89 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.08 Other | | 0.08087 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1077052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077052 -408.47982 -408.47982 247.97059 -224.08716 184.36231 783.63662 -408.47982 0 1077100 -408.48246 -408.48246 -5.381947 -6.7533868 -5.5979659 -3.7944881 -408.48246 0 1077200 -408.48255 -408.48255 -8.3831809 2.2757201 7.7376159 -35.162879 -408.48255 0 1077300 -408.48256 -408.48256 0.36612329 0.18752886 0.14567283 0.76516819 -408.48256 0 1077400 -408.48256 -408.48256 -0.13055017 -0.17939397 -0.11717694 -0.095079604 -408.48256 0 1077500 -408.48256 -408.48256 0.0022862922 0.00014305298 0.0011415581 0.0055742655 -408.48256 0 1077600 -408.48256 -408.48256 6.825711e-05 3.1412559e-05 -5.1486567e-06 0.00017850743 -408.48256 0 1077700 -408.48256 -408.48256 3.0444962e-08 -2.7649073e-08 1.7070463e-07 -5.1720673e-08 -408.48256 0 1077800 -408.48256 -408.48256 -5.2603778e-09 1.2112122e-08 -1.1927221e-08 -1.5966034e-08 -408.48256 0 1077900 -408.48256 -408.48256 3.0750864e-09 2.127497e-09 3.0258644e-09 4.0718979e-09 -408.48256 0 1077911 -408.48256 -408.48256 2.571184e-09 2.1973147e-09 1.8560378e-09 3.6601995e-09 -408.48256 0 Loop time of 1.07465 on 1 procs for 859 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 = -408.479824442 -408.482556105 -408.482556105 Force two-norm initial, final = 0.743979 4.21651e-12 Force max component initial, final = 0.670516 3.13136e-12 Final line search alpha, max atom move = 1 3.13136e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91395 | 0.91395 | 0.91395 | 0.0 | 85.05 Neigh | 0.030462 | 0.030462 | 0.030462 | 0.0 | 2.83 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 3.68 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.08956 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1077911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077911 -408.52645 -408.52645 -166.95092 -45.985008 66.24131 -521.10906 -408.52645 0 1077920 -408.52815 -408.52815 17.523727 -11.722585 32.586108 31.707659 -408.52815 0 Loop time of 0.0473359 on 1 procs for 9 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.526448949 -408.528154016 -408.528154016 Force two-norm initial, final = 0.471806 0.0591753 Force max component initial, final = 0.445977 0.0278811 Final line search alpha, max atom move = 2.01591e-06 5.62058e-08 Iterations, force evaluations = 9 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037652 | 0.037652 | 0.037652 | 0.0 | 79.54 Neigh | 0.0055974 | 0.0055974 | 0.0055974 | 0.0 | 11.82 Comm | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.002799 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077920 -408.46584 -408.46584 253.28662 -246.52682 233.71032 772.67637 -408.46584 0 1077922 -408.46596 -408.46596 -13.751175 -345.11771 -2.9623945 306.82658 -408.46596 0 Loop time of 0.0238051 on 1 procs for 2 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.465840315 -408.465960984 -408.465960984 Force two-norm initial, final = 0.745509 0.435742 Force max component initial, final = 0.661171 0.295388 Final line search alpha, max atom move = 6.45709e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019521 | 0.019521 | 0.019521 | 0.0 | 82.00 Neigh | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 7.79 Comm | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001681 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1077922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077922 -408.40112 -408.40112 231.80887 -580.46068 196.61533 1079.272 -408.40112 0 1078000 -408.40852 -408.40852 15.30308 14.720745 20.918514 10.269983 -408.40852 0 1078100 -408.40855 -408.40855 -0.96976419 -1.1967047 -1.7483481 0.035760215 -408.40855 0 1078200 -408.40855 -408.40855 -1.5514122 -3.1561031 -1.9790905 0.480957 -408.40855 0 1078300 -408.40855 -408.40855 0.81445236 0.82210082 0.35501545 1.2662408 -408.40855 0 1078400 -408.40855 -408.40855 -0.0022711856 0.0029254196 -0.0029921857 -0.0067467907 -408.40855 0 1078500 -408.40855 -408.40855 0.0040991189 0.0042070279 0.0030260144 0.0050643144 -408.40855 0 1078600 -408.40855 -408.40855 -0.00013694368 -9.109086e-05 -0.00016118834 -0.00015855185 -408.40855 0 1078700 -408.40855 -408.40855 1.8064702e-09 6.455001e-09 1.0227247e-08 -1.1262838e-08 -408.40855 0 1078793 -408.40855 -408.40855 -1.6611085e-08 -2.3213543e-08 -8.5767302e-09 -1.8042981e-08 -408.40855 0 Loop time of 1.12401 on 1 procs for 871 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 = -408.401117567 -408.408551291 -408.408551291 Force two-norm initial, final = 1.12864 2.63873e-11 Force max component initial, final = 0.923698 1.98803e-11 Final line search alpha, max atom move = 1 1.98803e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95234 | 0.95234 | 0.95234 | 0.0 | 84.73 Neigh | 0.04348 | 0.04348 | 0.04348 | 0.0 | 3.87 Comm | 0.032745 | 0.032745 | 0.032745 | 0.0 | 2.91 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.09 Other | | 0.0943 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1078793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078793 -408.35435 -408.35435 209.74733 -192.42132 163.83509 657.82821 -408.35435 0 1078800 -408.35563 -408.35563 75.480768 91.681471 58.971069 75.789763 -408.35563 0 1078900 -408.35621 -408.35621 -5.3739825 -6.0836684 -4.1180924 -5.9201868 -408.35621 0 1079000 -408.35623 -408.35623 0.41025811 0.30504011 1.9118048 -0.98607055 -408.35623 0 1079100 -408.35623 -408.35623 0.038933167 0.22301269 -0.014612623 -0.091600564 -408.35623 0 1079200 -408.35623 -408.35623 -0.0021409659 -0.0019345193 -0.0018053788 -0.0026829994 -408.35623 0 1079300 -408.35623 -408.35623 -1.6353526e-05 3.5356673e-05 3.5125941e-05 -0.00011954319 -408.35623 0 1079400 -408.35623 -408.35623 -1.8621219e-08 -8.5455701e-08 -8.4513252e-08 1.141053e-07 -408.35623 0 1079441 -408.35623 -408.35623 -1.0731282e-09 -1.12255e-09 -1.4582905e-09 -6.3854412e-10 -408.35623 0 Loop time of 0.8319 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.354354816 -408.356227673 -408.356227673 Force two-norm initial, final = 0.626538 2.54969e-12 Force max component initial, final = 0.563125 1.24849e-12 Final line search alpha, max atom move = 1 1.24849e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71242 | 0.71242 | 0.71242 | 0.0 | 85.64 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.62 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 2.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.07258 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079441 -408.31136 -408.31136 176.36693 -153.01995 133.14477 548.97598 -408.31136 0 1079500 -408.31263 -408.31263 3.6125899 -8.8063484 -14.683532 34.32765 -408.31263 0 1079600 -408.31266 -408.31266 -2.1994458 -8.1255588 2.7889603 -1.261739 -408.31266 0 1079700 -408.31266 -408.31266 -0.36692822 0.52804121 -1.3636137 -0.26521222 -408.31266 0 1079800 -408.31266 -408.31266 0.0094881831 -0.013778667 0.17457729 -0.13233407 -408.31266 0 1079872 -408.31266 -408.31266 -0.0057076582 -0.0013521687 0.0052152794 -0.020986085 -408.31266 0 Loop time of 0.549535 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.311362313 -408.312660045 -408.312660045 Force two-norm initial, final = 0.520329 3.12324e-05 Force max component initial, final = 0.470031 1.79668e-05 Final line search alpha, max atom move = 1 1.79668e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45753 | 0.45753 | 0.45753 | 0.0 | 83.26 Neigh | 0.029807 | 0.029807 | 0.029807 | 0.0 | 5.42 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 3.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.08 Other | | 0.04513 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1079872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079872 -408.27982 -408.27982 128.94673 -115.98373 98.702211 404.12169 -408.27982 0 1079900 -408.28049 -408.28049 -10.849122 -30.304546 1.7316035 -3.9744239 -408.28049 0 1079958 -408.28053 -408.28053 8.7613447 10.413829 6.8989877 8.9712177 -408.28053 0 Loop time of 0.177032 on 1 procs for 86 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.279818078 -408.280533716 -408.280533716 Force two-norm initial, final = 0.38439 0.0180224 Force max component initial, final = 0.346062 0.00891959 Final line search alpha, max atom move = 3.05176e-05 2.72204e-07 Iterations, force evaluations = 86 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13753 | 0.13753 | 0.13753 | 0.0 | 77.69 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 10.81 Comm | 0.0058167 | 0.0058167 | 0.0058167 | 0.0 | 3.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.08 Other | | 0.01439 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1079958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079958 -408.25947 -408.25947 92.683905 -63.525749 68.084003 273.49346 -408.25947 0 1080000 -408.25979 -408.25979 18.713082 22.036229 14.196318 19.906698 -408.25979 0 1080100 -408.25982 -408.25982 0.58193715 1.0489205 0.82057994 -0.12368894 -408.25982 0 1080200 -408.25982 -408.25982 1.0437268 -0.24867196 2.6105009 0.76935157 -408.25982 0 1080300 -408.25982 -408.25982 0.43696498 0.74694595 -0.2857848 0.84973379 -408.25982 0 1080400 -408.25982 -408.25982 0.00064230832 0.00079040406 0.00062440715 0.00051211374 -408.25982 0 1080405 -408.25982 -408.25982 -0.0016045498 0.00013099773 -0.0038913195 -0.0010533275 -408.25982 0 Loop time of 0.61238 on 1 procs for 447 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 = -408.259470405 -408.259820001 -408.259820001 Force two-norm initial, final = 0.257943 4.38472e-06 Force max component initial, final = 0.234227 3.33284e-06 Final line search alpha, max atom move = 1 3.33284e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53038 | 0.53038 | 0.53038 | 0.0 | 86.61 Neigh | 0.015833 | 0.015833 | 0.015833 | 0.0 | 2.59 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 2.70 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.08 Other | | 0.04904 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1080405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080405 -408.25122 -408.25122 34.891522 -28.397152 25.474359 107.59736 -408.25122 0 1080500 -408.25127 -408.25127 -0.20897837 -1.8386661 0.97070847 0.24102252 -408.25127 0 1080600 -408.25127 -408.25127 0.0080486999 -0.098064875 0.14310209 -0.020891117 -408.25127 0 1080700 -408.25127 -408.25127 0.18703879 0.10929759 0.114713 0.33710579 -408.25127 0 1080800 -408.25127 -408.25127 0.0095100652 0.013307849 0.0019942072 0.01322814 -408.25127 0 1080900 -408.25127 -408.25127 6.7255017e-05 -0.0010604311 0.00085964923 0.0004025469 -408.25127 0 1080953 -408.25127 -408.25127 -1.8677814e-06 -1.7193904e-07 1.1497965e-05 -1.692937e-05 -408.25127 0 Loop time of 0.822277 on 1 procs for 548 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.251215715 -408.25126622 -408.25126622 Force two-norm initial, final = 0.101486 3.15132e-08 Force max component initial, final = 0.0921573 1.44998e-08 Final line search alpha, max atom move = 1 1.44998e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71395 | 0.71395 | 0.71395 | 0.0 | 86.83 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.40 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 3.58 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07 Other | | 0.06672 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 1080953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080953 -408.25526 -408.25526 -15.589656 15.171988 -11.349636 -50.591319 -408.25526 0 1081000 -408.25527 -408.25527 0.28669913 -0.6605937 3.6305639 -2.1098729 -408.25527 0 1081100 -408.25527 -408.25527 -0.098585904 -0.038723254 0.17868093 -0.43571539 -408.25527 0 1081200 -408.25527 -408.25527 0.22834348 0.28391816 0.36706982 0.034042461 -408.25527 0 1081300 -408.25527 -408.25527 -0.011136958 -0.061797724 0.085275525 -0.056888675 -408.25527 0 1081400 -408.25527 -408.25527 1.4430598e-05 -3.1540431e-05 -2.1175288e-05 9.6007514e-05 -408.25527 0 1081500 -408.25527 -408.25527 6.4350979e-07 -8.1857993e-08 1.2637245e-06 7.4866286e-07 -408.25527 0 1081600 -408.25527 -408.25527 2.6177151e-08 1.515457e-07 -1.0331755e-10 -7.2910931e-08 -408.25527 0 1081608 -408.25527 -408.25527 7.9623421e-09 -6.7197983e-09 -2.8013888e-08 5.8620713e-08 -408.25527 0 Loop time of 1.43996 on 1 procs for 655 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 = -408.255255092 -408.255266272 -408.255266272 Force two-norm initial, final = 0.0479776 5.79792e-11 Force max component initial, final = 0.043333 5.02108e-11 Final line search alpha, max atom move = 1 5.02108e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 88.47 Neigh | 0.0051606 | 0.0051606 | 0.0051606 | 0.0 | 0.36 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 2.60 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1226 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 1081608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081608 -408.27178 -408.27178 -66.356691 54.739075 -46.020927 -207.78822 -408.27178 0 1081700 -408.27196 -408.27196 3.6360045 0.89074085 4.3018255 5.7154472 -408.27196 0 1081800 -408.27197 -408.27197 -0.13895679 -0.24318525 0.0023742056 -0.17605933 -408.27197 0 1081900 -408.27197 -408.27197 -0.018501866 -0.083798793 0.060890357 -0.032597162 -408.27197 0 1082000 -408.27197 -408.27197 -0.00058904118 -0.0015455599 0.0008738786 -0.0010954422 -408.27197 0 1082100 -408.27197 -408.27197 -1.5717082e-08 -4.1903224e-08 6.9294168e-09 -1.2177438e-08 -408.27197 0 1082200 -408.27197 -408.27197 -1.875365e-08 -3.1399553e-08 1.52916e-09 -2.6390557e-08 -408.27197 0 1082240 -408.27197 -408.27197 7.552485e-09 1.2988955e-08 2.7341126e-09 6.9343873e-09 -408.27197 0 Loop time of 1.37213 on 1 procs for 632 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 = -408.271777076 -408.271965567 -408.271965567 Force two-norm initial, final = 0.195183 1.45319e-11 Force max component initial, final = 0.177974 1.11241e-11 Final line search alpha, max atom move = 1 1.11241e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2228 | 1.2228 | 1.2228 | 0.0 | 89.12 Neigh | 0.017891 | 0.017891 | 0.017891 | 0.0 | 1.30 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 1.54 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.1095 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 1082240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082240 -408.29997 -408.29997 -111.71818 97.511824 -82.224508 -350.44187 -408.29997 0 1082300 -408.30051 -408.30051 -3.1493198 17.219194 10.182413 -36.849566 -408.30051 0 1082400 -408.30052 -408.30052 -1.737974 -1.6643679 -2.4619255 -1.0876285 -408.30052 0 1082500 -408.30052 -408.30052 -1.3103789 -1.6466562 -0.30402554 -1.9804548 -408.30052 0 1082600 -408.30052 -408.30052 -0.99229809 -0.96858256 -1.0465435 -0.96176818 -408.30052 0 1082678 -408.30052 -408.30052 -0.13181483 -0.10385352 -0.14176438 -0.14982659 -408.30052 0 Loop time of 0.807395 on 1 procs for 438 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 = -408.299972628 -408.300524037 -408.300524037 Force two-norm initial, final = 0.331392 0.000198547 Force max component initial, final = 0.30014 0.000128327 Final line search alpha, max atom move = 1 0.000128327 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73016 | 0.73016 | 0.73016 | 0.0 | 90.43 Neigh | 0.016144 | 0.016144 | 0.016144 | 0.0 | 2.00 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 1.92 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.06 Other | | 0.04506 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082678 -408.33956 -408.33956 -155.79242 134.18028 -117.87162 -483.68593 -408.33956 0 1082700 -408.34049 -408.34049 -41.389944 -132.27336 -0.90132557 9.004851 -408.34049 0 1082800 -408.34061 -408.34061 1.7876298 0.010244881 0.29902658 5.053618 -408.34061 0 1082900 -408.34061 -408.34061 2.1098846 1.1779713 2.4067867 2.7448958 -408.34061 0 1083000 -408.34062 -408.34062 -0.14277999 0.1065796 -0.57359806 0.038678489 -408.34062 0 1083100 -408.34062 -408.34062 -0.22694084 -0.34351417 -0.22997777 -0.10733056 -408.34062 0 1083200 -408.34062 -408.34062 -0.072325526 -0.043830627 -0.074235851 -0.098910098 -408.34062 0 1083300 -408.34062 -408.34062 -0.063883775 -0.013911846 -0.14985709 -0.027882386 -408.34062 0 1083400 -408.34062 -408.34062 -6.9978427e-05 0.00057907099 -0.0008125688 2.3562536e-05 -408.34062 0 1083500 -408.34062 -408.34062 1.1433865e-07 -5.3968278e-07 9.9418799e-07 -1.1148924e-07 -408.34062 0 1083600 -408.34062 -408.34062 -9.2858842e-09 2.5067291e-08 -4.5213841e-08 -7.7111025e-09 -408.34062 0 1083700 -408.34062 -408.34062 4.4417373e-09 5.9524107e-09 2.6078899e-09 4.7649112e-09 -408.34062 0 1083710 -408.34062 -408.34062 1.0136768e-08 6.7615756e-09 1.6536e-08 7.1127293e-09 -408.34062 0 Loop time of 1.929 on 1 procs for 1032 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 = -408.339555121 -408.340615134 -408.340615134 Force two-norm initial, final = 0.458059 1.67617e-11 Force max component initial, final = 0.414214 1.41596e-11 Final line search alpha, max atom move = 1 1.41596e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 86.70 Neigh | 0.051524 | 0.051524 | 0.051524 | 0.0 | 2.67 Comm | 0.042096 | 0.042096 | 0.042096 | 0.0 | 2.18 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.06 Other | | 0.1613 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 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 : 1083710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083710 -408.38825 -408.38825 -186.92593 168.10161 -142.55484 -586.32455 -408.38825 0 1083800 -408.38983 -408.38983 -2.2067703 0.13443561 0.37322779 -7.1279742 -408.38983 0 1083900 -408.38985 -408.38985 0.38995746 0.78314436 0.17057491 0.21615311 -408.38985 0 1084000 -408.38985 -408.38985 -0.0081123326 -0.19522853 0.1751449 -0.0042533741 -408.38985 0 1084100 -408.38985 -408.38985 -0.0011562906 -0.01911815 0.026183769 -0.010534491 -408.38985 0 1084200 -408.38985 -408.38985 1.1740413e-05 1.3161962e-06 1.5036593e-06 3.2401385e-05 -408.38985 0 1084300 -408.38985 -408.38985 1.0787291e-06 6.6823266e-06 -2.243546e-06 -1.2025935e-06 -408.38985 0 1084400 -408.38985 -408.38985 1.5851292e-09 4.952724e-09 -2.0966983e-09 1.8993621e-09 -408.38985 0 1084500 -408.38985 -408.38985 4.3740776e-09 3.279157e-09 2.5877314e-09 7.2553444e-09 -408.38985 0 1084511 -408.38985 -408.38985 -1.9225076e-09 -1.8099156e-09 -1.4905973e-09 -2.4670098e-09 -408.38985 0 Loop time of 1.61008 on 1 procs for 801 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 = -408.388253322 -408.38985361 -408.38985361 Force two-norm initial, final = 0.556865 3.67033e-12 Force max component initial, final = 0.502037 2.11256e-12 Final line search alpha, max atom move = 1 2.11256e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 82.94 Neigh | 0.029364 | 0.029364 | 0.029364 | 0.0 | 1.82 Comm | 0.089533 | 0.089533 | 0.089533 | 0.0 | 5.56 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.1547 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084511 -408.44494 -408.44494 -215.20459 192.65477 -169.06341 -669.20514 -408.44494 0 1084600 -408.44703 -408.44703 3.3165004 5.214941 0.51685853 4.2177017 -408.44703 0 1084700 -408.44704 -408.44704 0.50090048 2.4529933 -1.6975727 0.74728083 -408.44704 0 1084800 -408.44705 -408.44705 0.022340575 0.048692475 0.04176637 -0.023437121 -408.44705 0 1084900 -408.44705 -408.44705 0.00024669571 0.017024693 -0.012829014 -0.0034555921 -408.44705 0 1084917 -408.44705 -408.44705 -0.036773592 -0.030646687 -0.021460696 -0.058213392 -408.44705 0 Loop time of 0.954438 on 1 procs for 406 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 = -408.444943769 -408.447045086 -408.447045086 Force two-norm initial, final = 0.636864 5.95859e-05 Force max component initial, final = 0.572902 4.98419e-05 Final line search alpha, max atom move = 1 4.98419e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78671 | 0.78671 | 0.78671 | 0.0 | 82.43 Neigh | 0.05171 | 0.05171 | 0.05171 | 0.0 | 5.42 Comm | 0.03431 | 0.03431 | 0.03431 | 0.0 | 3.59 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.04 Other | | 0.0812 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1084917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084917 -408.50597 -408.50597 -227.60374 215.66976 -186.63887 -711.8421 -408.50597 0 1085000 -408.50832 -408.50832 -29.311069 -28.300682 -29.114492 -30.518033 -408.50832 0 1085100 -408.50836 -408.50836 -0.23900583 -0.0011643755 -0.37923923 -0.3366139 -408.50836 0 1085200 -408.50836 -408.50836 0.075251526 -0.099063379 -0.040408445 0.3652264 -408.50836 0 1085300 -408.50836 -408.50836 0.021303129 -0.16651641 0.2722375 -0.041811701 -408.50836 0 1085400 -408.50836 -408.50836 0.025247398 -0.0053898873 0.054739333 0.026392749 -408.50836 0 1085500 -408.50836 -408.50836 0.0014303195 0.0020539653 0.001972357 0.00026463614 -408.50836 0 1085600 -408.50836 -408.50836 0.0016494419 0.0014469119 0.00080127342 0.0027001402 -408.50836 0 1085700 -408.50836 -408.50836 8.0926437e-08 -2.4331638e-06 -4.9934764e-06 7.6694195e-06 -408.50836 0 1085800 -408.50836 -408.50836 -4.2048989e-09 -1.324835e-08 -5.7547842e-09 6.388438e-09 -408.50836 0 1085810 -408.50836 -408.50836 -3.7925147e-09 -3.0073256e-09 -4.7026951e-09 -3.6675232e-09 -408.50836 0 Loop time of 1.28925 on 1 procs for 893 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 = -408.505968706 -408.508355994 -408.508355994 Force two-norm initial, final = 0.681051 1.97447e-11 Force max component initial, final = 0.609283 4.71774e-12 Final line search alpha, max atom move = 1 4.71774e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 82.92 Neigh | 0.041297 | 0.041297 | 0.041297 | 0.0 | 3.20 Comm | 0.02997 | 0.02997 | 0.02997 | 0.0 | 2.32 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1479 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1085810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085810 -408.566 -408.566 -218.10093 222.07577 -191.9104 -684.46815 -408.566 0 1085900 -408.56826 -408.56826 19.271015 -9.0404496 63.871688 2.9818083 -408.56826 0 1086000 -408.56828 -408.56828 -1.0162311 -0.48832102 -0.46018481 -2.1001875 -408.56828 0 1086100 -408.56828 -408.56828 -0.18522647 0.0009757543 -0.71052463 0.15386945 -408.56828 0 1086200 -408.56828 -408.56828 0.0013169494 0.021118594 -0.010473719 -0.0066940268 -408.56828 0 1086215 -408.56828 -408.56828 -0.012788023 -0.015787689 -0.023678432 0.0011020518 -408.56828 0 Loop time of 0.523107 on 1 procs for 405 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 = -408.565998464 -408.568282947 -408.568282947 Force two-norm initial, final = 0.661812 3.08161e-05 Force max component initial, final = 0.585733 2.02614e-05 Final line search alpha, max atom move = 1 2.02614e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43177 | 0.43177 | 0.43177 | 0.0 | 82.54 Neigh | 0.035856 | 0.035856 | 0.035856 | 0.0 | 6.85 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.08 Other | | 0.03989 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 1086215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086215 -408.61962 -408.61962 -191.37715 218.13638 -190.25588 -602.01196 -408.61962 0 1086300 -408.6214 -408.6214 7.844833 8.9967387 9.1578264 5.3799337 -408.6214 0 1086400 -408.62141 -408.62141 0.6481545 0.54053743 0.42994552 0.97398056 -408.62141 0 1086500 -408.62141 -408.62141 0.043280644 -0.1225023 0.77862848 -0.52628425 -408.62141 0 1086600 -408.62141 -408.62141 0.006479887 0.0089730794 0.0059229035 0.0045436781 -408.62141 0 1086700 -408.62141 -408.62141 -8.4538294e-08 -3.1580017e-07 1.4832907e-07 -8.6143779e-08 -408.62141 0 1086779 -408.62141 -408.62141 6.4040908e-10 -2.3688206e-09 1.3751479e-09 2.9148999e-09 -408.62141 0 Loop time of 0.796414 on 1 procs for 564 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 = -408.619617903 -408.621414594 -408.621414594 Force two-norm initial, final = 0.593041 8.28424e-12 Force max component initial, final = 0.515073 2.49429e-12 Final line search alpha, max atom move = 1 2.49429e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69291 | 0.69291 | 0.69291 | 0.0 | 87.00 Neigh | 0.032826 | 0.032826 | 0.032826 | 0.0 | 4.12 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 2.36 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.05123 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1086779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086779 -408.66003 -408.66003 -141.76846 195.1212 -171.98887 -448.43772 -408.66003 0 1086800 -408.66091 -408.66091 -84.242324 -47.108284 -123.98657 -81.632115 -408.66091 0 1086900 -408.66104 -408.66104 -9.8866889 -12.783318 -7.9245556 -8.952193 -408.66104 0 1087000 -408.66104 -408.66104 0.23526394 0.20219712 0.26730231 0.23629239 -408.66104 0 1087100 -408.66104 -408.66104 0.056372898 0.037909686 0.0061615573 0.12504745 -408.66104 0 1087200 -408.66104 -408.66104 0.0009682782 0.0043409606 0.0008576521 -0.0022937781 -408.66104 0 1087300 -408.66104 -408.66104 0.00062786222 0.0021182867 -0.0015887259 0.0013540258 -408.66104 0 1087400 -408.66104 -408.66104 5.2312232e-05 7.6949387e-05 -2.9168711e-05 0.00010915602 -408.66104 0 1087500 -408.66104 -408.66104 -2.3645943e-07 9.2949941e-07 1.320056e-06 -2.9589336e-06 -408.66104 0 1087580 -408.66104 -408.66104 -1.3587278e-08 -3.6329109e-08 2.3237499e-09 -6.7564762e-09 -408.66104 0 Loop time of 1.2822 on 1 procs for 801 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 = -408.660029139 -408.66104291 -408.66104291 Force two-norm initial, final = 0.459148 3.50203e-11 Force max component initial, final = 0.383615 3.10665e-11 Final line search alpha, max atom move = 1 3.10665e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96492 | 0.96492 | 0.96492 | 0.0 | 75.26 Neigh | 0.10001 | 0.10001 | 0.10001 | 0.0 | 7.80 Comm | 0.087083 | 0.087083 | 0.087083 | 0.0 | 6.79 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1292 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1087580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087580 -408.68046 -408.68046 -69.417523 156.4643 -138.14799 -226.56888 -408.68046 0 1087600 -408.6807 -408.6807 5.8664557 -7.3325029 -9.7386314 34.670501 -408.6807 0 1087700 -408.68073 -408.68073 -0.091734515 0.19415125 -0.22484501 -0.24450979 -408.68073 0 1087800 -408.68073 -408.68073 -0.12580049 -0.21858424 -0.38345761 0.22464039 -408.68073 0 1087900 -408.68073 -408.68073 -0.049411506 -0.096081197 -0.038749048 -0.013404272 -408.68073 0 1088000 -408.68073 -408.68073 -0.0084858318 -0.0057469427 -0.010995642 -0.0087149109 -408.68073 0 1088088 -408.68073 -408.68073 4.442798e-06 1.2836282e-05 -2.0142769e-06 2.5063892e-06 -408.68073 0 Loop time of 0.714833 on 1 procs for 508 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 = -408.680457767 -408.680728725 -408.680728725 Force two-norm initial, final = 0.27038 1.27139e-08 Force max component initial, final = 0.193795 1.09769e-08 Final line search alpha, max atom move = 1 1.09769e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60978 | 0.60978 | 0.60978 | 0.0 | 85.30 Neigh | 0.033599 | 0.033599 | 0.033599 | 0.0 | 4.70 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 2.52 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.05281 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088088 -408.67705 -408.67705 13.537327 94.304956 -95.424399 41.731424 -408.67705 0 1088100 -408.67707 -408.67707 2.4191386 2.8422054 2.1436207 2.2715896 -408.67707 0 1088200 -408.67707 -408.67707 -0.097228211 -0.10760541 -0.12060793 -0.063471293 -408.67707 0 1088300 -408.67707 -408.67707 -0.05584728 -0.063676258 -0.046625989 -0.057239594 -408.67707 0 1088400 -408.67707 -408.67707 -0.1321646 -0.21500799 -0.11672365 -0.064762171 -408.67707 0 1088500 -408.67707 -408.67707 -0.002341083 0.013373698 -0.024741119 0.0043441726 -408.67707 0 1088600 -408.67707 -408.67707 -8.7561558e-05 -0.00038161708 0.00047863058 -0.00035969818 -408.67707 0 1088644 -408.67707 -408.67707 -2.8403635e-05 5.5638532e-05 -7.6015109e-05 -6.4834328e-05 -408.67707 0 Loop time of 0.671066 on 1 procs for 556 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 = -408.677053615 -408.677068351 -408.677068351 Force two-norm initial, final = 0.120712 9.97428e-08 Force max component initial, final = 0.0816165 6.50218e-08 Final line search alpha, max atom move = 1 6.50218e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57973 | 0.57973 | 0.57973 | 0.0 | 86.39 Neigh | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.28 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.52 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.08 Other | | 0.07187 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1088644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088644 -408.64753 -408.64753 109.01884 31.86175 -41.799659 336.99444 -408.64753 0 1088700 -408.64804 -408.64804 2.3011858 0.64120261 6.8283992 -0.56604427 -408.64804 0 1088800 -408.64805 -408.64805 -0.082829578 -0.10207957 -0.15416012 0.0077509521 -408.64805 0 1088900 -408.64805 -408.64805 -0.15120144 -0.060700834 -0.30610461 -0.08679887 -408.64805 0 1089000 -408.64805 -408.64805 -0.093680249 0.34668187 -0.73245312 0.1047305 -408.64805 0 1089100 -408.64805 -408.64805 -0.037613385 0.047035281 -0.10768691 -0.052188524 -408.64805 0 1089200 -408.64805 -408.64805 -0.00024485107 -0.00026464234 -0.00017263745 -0.00029727342 -408.64805 0 1089300 -408.64805 -408.64805 -2.9603109e-06 -2.3641662e-06 -1.6963078e-06 -4.8204588e-06 -408.64805 0 1089322 -408.64805 -408.64805 -4.7727283e-07 -6.0483525e-07 -3.2416259e-07 -5.0282065e-07 -408.64805 0 Loop time of 0.978788 on 1 procs for 678 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 = -408.647527095 -408.648052366 -408.648052366 Force two-norm initial, final = 0.305051 1.3979e-09 Force max component initial, final = 0.288234 5.17383e-10 Final line search alpha, max atom move = 1 5.17383e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82978 | 0.82978 | 0.82978 | 0.0 | 84.78 Neigh | 0.027406 | 0.027406 | 0.027406 | 0.0 | 2.80 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 4.40 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.07 Other | | 0.07765 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1089322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089322 -408.59553 -408.59553 192.96172 -35.570771 10.286864 604.16905 -408.59553 0 1089400 -408.59716 -408.59716 17.49734 23.230101 17.520016 11.741903 -408.59716 0 1089500 -408.5972 -408.5972 -2.6181335 -3.2469363 -1.7648321 -2.842632 -408.5972 0 1089600 -408.5972 -408.5972 0.039799186 0.045679298 0.050038068 0.023680191 -408.5972 0 1089654 -408.5972 -408.5972 0.040128515 -0.017508319 0.091736347 0.046157519 -408.5972 0 Loop time of 0.435403 on 1 procs for 332 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 = -408.595530183 -408.597196283 -408.597196283 Force two-norm initial, final = 0.542059 0.000111189 Force max component initial, final = 0.516795 7.84816e-05 Final line search alpha, max atom move = 1 7.84816e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34964 | 0.34964 | 0.34964 | 0.0 | 80.30 Neigh | 0.038225 | 0.038225 | 0.038225 | 0.0 | 8.78 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 3.06 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.08 Other | | 0.03377 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089654 -408.52596 -408.52596 266.19114 -90.773413 58.024738 831.32211 -408.52596 0 1089700 -408.52882 -408.52882 -25.309099 -57.237949 -35.163 16.473652 -408.52882 0 1089800 -408.52898 -408.52898 -1.4023191 5.3552409 -8.1843972 -1.3778011 -408.52898 0 1089900 -408.52899 -408.52899 0.038686671 1.0469849 -0.47841152 -0.45251341 -408.52899 0 1090000 -408.52899 -408.52899 0.03917399 0.12835362 -0.21491775 0.2040861 -408.52899 0 1090100 -408.52899 -408.52899 0.018390286 -0.0029464367 0.08424547 -0.026128176 -408.52899 0 1090200 -408.52899 -408.52899 0.00034128975 0.00048127131 0.00039377421 0.00014882372 -408.52899 0 1090300 -408.52899 -408.52899 7.0878101e-07 1.2443028e-06 -7.9067106e-07 1.6727113e-06 -408.52899 0 1090400 -408.52899 -408.52899 -4.2076382e-07 -1.0148689e-06 3.8019396e-07 -6.2761648e-07 -408.52899 0 1090448 -408.52899 -408.52899 -1.1126747e-08 -3.4956751e-08 -1.0243757e-08 1.1820266e-08 -408.52899 0 Loop time of 1.43033 on 1 procs for 794 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 = -408.52596431 -408.528986306 -408.528986306 Force two-norm initial, final = 0.749139 3.63765e-11 Force max component initial, final = 0.711206 2.99184e-11 Final line search alpha, max atom move = 1 2.99184e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 87.16 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 1.92 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 1.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.06 Other | | 0.1288 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1090448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090448 -408.44775 -408.44775 305.3577 -131.22413 87.479995 959.81724 -408.44775 0 1090500 -408.45157 -408.45157 -0.15651458 -16.125665 -18.988734 34.644856 -408.45157 0 1090600 -408.45174 -408.45174 -1.9431237 8.1775467 -4.8119157 -9.195002 -408.45174 0 1090700 -408.45175 -408.45175 -1.6773106 -0.14498364 -2.7935094 -2.0934388 -408.45175 0 1090800 -408.45175 -408.45175 -0.72757531 -0.20228224 -1.3227537 -0.65768995 -408.45175 0 1090900 -408.45175 -408.45175 -0.18289325 -1.0458324 0.4664424 0.030710252 -408.45175 0 1091000 -408.45175 -408.45175 -0.0014270903 8.3789005e-05 -7.7171392e-05 -0.0042878886 -408.45175 0 1091100 -408.45175 -408.45175 1.3787774e-05 -2.4582851e-05 5.5991755e-05 9.954419e-06 -408.45175 0 1091200 -408.45175 -408.45175 1.4681779e-08 -5.9143267e-08 1.0202003e-07 1.1685764e-09 -408.45175 0 1091233 -408.45175 -408.45175 2.1589671e-08 2.2842219e-08 1.3868903e-08 2.8057892e-08 -408.45175 0 Loop time of 1.64144 on 1 procs for 785 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 = -408.447752745 -408.451749283 -408.451749283 Force two-norm initial, final = 0.869225 3.4104e-11 Force max component initial, final = 0.821311 2.40048e-11 Final line search alpha, max atom move = 1 2.40048e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 84.06 Neigh | 0.080262 | 0.080262 | 0.080262 | 0.0 | 4.89 Comm | 0.077448 | 0.077448 | 0.077448 | 0.0 | 4.72 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.10 Other | | 0.1022 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091233 -408.36738 -408.36738 320.90082 -161.03973 107.00591 1016.7363 -408.36738 0 1091300 -408.37171 -408.37171 -15.435437 -45.830236 -19.966523 19.490447 -408.37171 0 1091400 -408.37179 -408.37179 0.055275418 -0.082324768 0.24918749 -0.001036473 -408.37179 0 1091500 -408.37179 -408.37179 -0.65035687 -0.84843902 -0.58423863 -0.51839298 -408.37179 0 1091600 -408.37179 -408.37179 0.00082283349 0.00044178407 0.0014085399 0.00061817652 -408.37179 0 1091700 -408.37179 -408.37179 1.4896522e-06 5.0425921e-06 4.8894727e-06 -5.4631082e-06 -408.37179 0 1091716 -408.37179 -408.37179 1.7306211e-05 6.3312971e-05 -2.4259934e-05 1.2865595e-05 -408.37179 0 Loop time of 0.849126 on 1 procs for 483 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.36738204 -408.371787736 -408.371787736 Force two-norm initial, final = 0.924131 5.95569e-08 Force max component initial, final = 0.870238 5.42181e-08 Final line search alpha, max atom move = 1 5.42181e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74227 | 0.74227 | 0.74227 | 0.0 | 87.42 Neigh | 0.027221 | 0.027221 | 0.027221 | 0.0 | 3.21 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 1.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.06 Other | | 0.06246 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091716 -408.28979 -408.28979 317.14158 -169.46867 114.3799 1006.5135 -408.28979 0 1091800 -408.29378 -408.29378 10.222132 -24.426747 13.467281 41.625863 -408.29378 0 1091900 -408.29385 -408.29385 -4.8462961 -7.5075064 -3.8511522 -3.1802297 -408.29385 0 1092000 -408.29385 -408.29385 0.061230184 0.010166387 -0.070311354 0.24383552 -408.29385 0 1092100 -408.29385 -408.29385 -0.0030708513 -0.0057325522 0.010620609 -0.014100611 -408.29385 0 1092101 -408.29385 -408.29385 0.00021793934 -0.011333721 0.0041129517 0.0078745878 -408.29385 0 Loop time of 0.888739 on 1 procs for 385 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.289792929 -408.293848746 -408.293848746 Force two-norm initial, final = 0.916318 1.25836e-05 Force max component initial, final = 0.861726 9.70819e-06 Final line search alpha, max atom move = 1 9.70819e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 80.16 Neigh | 0.076648 | 0.076648 | 0.076648 | 0.0 | 8.62 Comm | 0.031691 | 0.031691 | 0.031691 | 0.0 | 3.57 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.05 Other | | 0.06744 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092101 -408.2187 -408.2187 295.55491 -164.5489 111.75668 939.45695 -408.2187 0 1092113 -408.22168 -408.22168 66.664263 -157.73989 202.77571 154.95696 -408.22168 0 Loop time of 0.061446 on 1 procs for 12 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.218703803 -408.221676144 -408.221676144 Force two-norm initial, final = 0.856112 0.260256 Force max component initial, final = 0.804544 0.17371 Final line search alpha, max atom move = 1.09801e-07 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055485 | 0.055485 | 0.055485 | 0.0 | 90.30 Neigh | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 3.07 Comm | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.05 Other | | 0.002939 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092113 -408.15389 -408.15389 337.20303 -311.44646 307.4437 1015.6119 -408.15389 0 1092200 -408.15923 -408.15923 -39.012719 2.5095922 -140.53079 20.983039 -408.15923 0 1092300 -408.15932 -408.15932 -0.53054085 -0.57154161 -0.41041773 -0.6096632 -408.15932 0 1092400 -408.15932 -408.15932 -1.1297111 -0.61505179 -1.4219355 -1.352146 -408.15932 0 1092500 -408.15932 -408.15932 -3.7364517 -5.5837793 -2.8069367 -2.8186389 -408.15932 0 1092600 -408.15932 -408.15932 0.055216294 0.18756396 -0.036236878 0.014321799 -408.15932 0 1092700 -408.15932 -408.15932 0.21452995 -0.15844525 0.45312766 0.34890745 -408.15932 0 1092800 -408.15932 -408.15932 0.18308766 0.2921518 0.15037362 0.10673755 -408.15932 0 1092900 -408.15932 -408.15932 0.0014969457 -0.00088259805 -0.0042195932 0.0095930282 -408.15932 0 1093000 -408.15932 -408.15932 5.6820336e-05 1.1635506e-05 0.00012802051 3.0804988e-05 -408.15932 0 1093100 -408.15932 -408.15932 7.4051682e-07 1.5056039e-06 -7.2386044e-06 7.954551e-06 -408.15932 0 1093200 -408.15932 -408.15932 2.9551014e-08 3.5346768e-08 3.2248454e-08 2.1057819e-08 -408.15932 0 1093242 -408.15932 -408.15932 -7.6059634e-09 -8.4313863e-09 -5.9863579e-09 -8.4001459e-09 -408.15932 0 Loop time of 1.65074 on 1 procs for 1129 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 = -408.153890164 -408.159317905 -408.159317905 Force two-norm initial, final = 0.976565 1.32659e-11 Force max component initial, final = 0.869943 7.22655e-12 Final line search alpha, max atom move = 1 7.22655e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 87.05 Neigh | 0.044811 | 0.044811 | 0.044811 | 0.0 | 2.71 Comm | 0.039345 | 0.039345 | 0.039345 | 0.0 | 2.38 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.07 Other | | 0.1283 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093242 -408.1054 -408.1054 219.12947 -122.66396 86.598617 693.45374 -408.1054 0 1093300 -408.10732 -408.10732 -6.1062374 -10.94333 -13.385117 6.0097349 -408.10732 0 1093400 -408.10738 -408.10738 0.039720355 -0.30489843 -0.019470363 0.44352986 -408.10738 0 1093500 -408.10738 -408.10738 -0.20989964 0.023365616 -0.16135884 -0.4917057 -408.10738 0 1093600 -408.10738 -408.10738 -0.020151851 -0.034832305 0.0048689747 -0.030492223 -408.10738 0 1093700 -408.10738 -408.10738 -0.083046171 -0.1194834 -0.087418523 -0.042236588 -408.10738 0 1093800 -408.10738 -408.10738 -0.00071230155 -0.000797949 -0.00074274741 -0.00059620825 -408.10738 0 1093896 -408.10738 -408.10738 0.00019692099 7.9348213e-05 0.00037849792 0.00013291682 -408.10738 0 Loop time of 1.0817 on 1 procs for 654 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 = -408.105402209 -408.107379408 -408.107379408 Force two-norm initial, final = 0.631908 4.14463e-07 Force max component initial, final = 0.594179 3.24368e-07 Final line search alpha, max atom move = 1 3.24368e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90965 | 0.90965 | 0.90965 | 0.0 | 84.09 Neigh | 0.067995 | 0.067995 | 0.067995 | 0.0 | 6.29 Comm | 0.027978 | 0.027978 | 0.027978 | 0.0 | 2.59 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.07528 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1093896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093896 -408.06621 -408.06621 169.16904 -98.065498 68.031508 537.54111 -408.06621 0 1093900 -408.06646 -408.06646 -250.36919 -387.86934 -563.74128 200.50304 -408.06646 0 1094000 -408.0674 -408.0674 15.498779 20.670554 3.6600431 22.16574 -408.0674 0 1094100 -408.0674 -408.0674 -0.039892768 -0.22832002 0.30196843 -0.19332672 -408.0674 0 1094159 -408.0674 -408.0674 0.012254555 0.045824514 0.020502321 -0.029563168 -408.0674 0 Loop time of 0.325052 on 1 procs for 263 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 = -408.066208416 -408.0673986 -408.0673986 Force two-norm initial, final = 0.490181 7.00959e-05 Force max component initial, final = 0.460685 3.92827e-05 Final line search alpha, max atom move = 1 3.92827e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26816 | 0.26816 | 0.26816 | 0.0 | 82.50 Neigh | 0.020331 | 0.020331 | 0.020331 | 0.0 | 6.25 Comm | 0.009932 | 0.009932 | 0.009932 | 0.0 | 3.06 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.08 Other | | 0.02631 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1094159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094159 -408.039 -408.039 118.3894 -66.087888 49.209006 372.04709 -408.039 0 1094200 -408.03954 -408.03954 -8.3827227 -19.805541 0.28891044 -5.6315379 -408.03954 0 1094300 -408.03957 -408.03957 -0.026590188 -2.4638784 1.6216952 0.7624127 -408.03957 0 1094400 -408.03957 -408.03957 0.30844731 -1.2333837 1.1383304 1.0203952 -408.03957 0 1094500 -408.03957 -408.03957 0.010105589 -0.4050752 0.59033718 -0.15494522 -408.03957 0 1094600 -408.03957 -408.03957 0.0042383513 0.10645291 0.070427 -0.16416485 -408.03957 0 1094700 -408.03957 -408.03957 -0.00010769915 -0.00030823431 -9.8111543e-05 8.3248415e-05 -408.03957 0 1094800 -408.03957 -408.03957 -4.5494386e-05 -5.4375321e-05 -5.8388437e-05 -2.37194e-05 -408.03957 0 1094900 -408.03957 -408.03957 1.5095841e-08 -9.5693822e-08 -5.1773984e-07 6.5872119e-07 -408.03957 0 1095000 -408.03957 -408.03957 -5.063319e-09 -4.7258876e-09 -1.6206408e-09 -8.8434285e-09 -408.03957 0 1095005 -408.03957 -408.03957 3.4236003e-09 3.5595742e-09 3.0173338e-09 3.6938928e-09 -408.03957 0 Loop time of 1.49468 on 1 procs for 846 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 = -408.038995411 -408.039568179 -408.039568179 Force two-norm initial, final = 0.339138 6.97027e-12 Force max component initial, final = 0.318907 3.16618e-12 Final line search alpha, max atom move = 1 3.16618e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 87.72 Neigh | 0.032571 | 0.032571 | 0.032571 | 0.0 | 2.18 Comm | 0.048382 | 0.048382 | 0.048382 | 0.0 | 3.24 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.1016 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095005 -408.02442 -408.02442 63.469756 -36.107243 25.690201 200.82631 -408.02442 0 1095100 -408.02459 -408.02459 1.0549857 -0.21847916 0.86160663 2.5218295 -408.02459 0 1095200 -408.02459 -408.02459 -0.016338567 0.55997165 -0.24667853 -0.36230881 -408.02459 0 1095300 -408.02459 -408.02459 0.33830757 0.41394455 0.22807617 0.37290199 -408.02459 0 1095400 -408.02459 -408.02459 0.028799359 0.019285387 -0.065292401 0.13240509 -408.02459 0 1095477 -408.02459 -408.02459 0.010893861 0.014047237 0.0061015477 0.012532798 -408.02459 0 Loop time of 0.579951 on 1 procs for 472 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 = -408.024422703 -408.024590612 -408.024590612 Force two-norm initial, final = 0.182989 1.72319e-05 Force max component initial, final = 0.172163 1.20434e-05 Final line search alpha, max atom move = 1 1.20434e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49739 | 0.49739 | 0.49739 | 0.0 | 85.76 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 1.97 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 2.53 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.08 Other | | 0.05593 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1095477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095477 -408.02238 -408.02238 9.5581929 -4.2925102 3.7027488 29.26434 -408.02238 0 1095500 -408.02238 -408.02238 -0.59241581 0.67826448 -1.3680271 -1.0874848 -408.02238 0 1095600 -408.02238 -408.02238 0.073875744 0.07634607 0.063252857 0.082028305 -408.02238 0 1095700 -408.02238 -408.02238 0.10837787 0.14521616 0.061304467 0.11861297 -408.02238 0 1095800 -408.02238 -408.02238 0.06602249 0.13880093 -0.077745354 0.1370119 -408.02238 0 1095900 -408.02238 -408.02238 0.00044537851 -0.0060133852 0.023985624 -0.016636103 -408.02238 0 1096000 -408.02238 -408.02238 3.6094852e-05 5.2742738e-05 2.8338113e-05 2.7203704e-05 -408.02238 0 1096100 -408.02238 -408.02238 3.3426421e-08 -2.3048043e-07 3.7509575e-07 -4.4336058e-08 -408.02238 0 1096191 -408.02238 -408.02238 3.286555e-09 4.9023429e-09 4.1097535e-09 8.4756853e-10 -408.02238 0 Loop time of 1.27017 on 1 procs for 714 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 = -408.022376614 -408.022380151 -408.022380151 Force two-norm initial, final = 0.0265087 6.28786e-12 Force max component initial, final = 0.0250891 4.20297e-12 Final line search alpha, max atom move = 1 4.20297e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 88.36 Neigh | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Comm | 0.023374 | 0.023374 | 0.023374 | 0.0 | 1.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1227 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1096191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096191 -408.03311 -408.03311 -45.230789 28.62552 -16.573431 -147.74446 -408.03311 0 1096200 -408.03317 -408.03317 4.6459188 11.039777 27.766265 -24.868286 -408.03317 0 1096300 -408.0332 -408.0332 -0.8398586 0.25854751 -2.7071614 -0.070961862 -408.0332 0 1096400 -408.0332 -408.0332 0.61154098 1.3384999 -0.37233453 0.86845753 -408.0332 0 1096500 -408.0332 -408.0332 -0.26177401 -0.60827715 -0.018225156 -0.15881973 -408.0332 0 1096600 -408.0332 -408.0332 0.00025449011 -0.0031873451 0.00052576685 0.0034250486 -408.0332 0 1096700 -408.0332 -408.0332 -0.0012882651 -0.00042493646 -0.0016998269 -0.0017400318 -408.0332 0 1096725 -408.0332 -408.0332 8.1651648e-05 0.0001135164 -0.00021386215 0.0003453007 -408.0332 0 Loop time of 0.905566 on 1 procs for 534 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 = -408.033112048 -408.033198855 -408.033198855 Force two-norm initial, final = 0.134276 3.68945e-07 Force max component initial, final = 0.126667 2.96043e-07 Final line search alpha, max atom move = 1 2.96043e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7749 | 0.7749 | 0.7749 | 0.0 | 85.57 Neigh | 0.024236 | 0.024236 | 0.024236 | 0.0 | 2.68 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 2.25 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.08537 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1096725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096725 -408.05673 -408.05673 -99.586951 51.052646 -41.159105 -308.65439 -408.05673 0 1096800 -408.05714 -408.05714 -2.0150103 -0.25549729 9.6866997 -15.476233 -408.05714 0 1096900 -408.05714 -408.05714 -0.38562284 0.83477134 -0.8093803 -1.1822596 -408.05714 0 1097000 -408.05714 -408.05714 -0.023667028 -0.10751732 -0.069708745 0.10622499 -408.05714 0 1097100 -408.05714 -408.05714 -9.6234426e-05 0.0094301085 -0.00946719 -0.00025162177 -408.05714 0 1097200 -408.05714 -408.05714 1.8984157e-08 -5.8261969e-08 4.2878916e-08 7.2335523e-08 -408.05714 0 1097300 -408.05714 -408.05714 3.5962927e-09 1.9624001e-09 7.4322775e-09 1.3942003e-09 -408.05714 0 1097311 -408.05714 -408.05714 -1.0998802e-09 -2.6516544e-09 4.2659362e-10 -1.0745799e-09 -408.05714 0 Loop time of 1.42174 on 1 procs for 586 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 = -408.056732905 -408.057139693 -408.057139693 Force two-norm initial, final = 0.280658 3.35637e-12 Force max component initial, final = 0.264608 2.27291e-12 Final line search alpha, max atom move = 1 2.27291e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 89.36 Neigh | 0.038771 | 0.038771 | 0.038771 | 0.0 | 2.73 Comm | 0.021355 | 0.021355 | 0.021355 | 0.0 | 1.50 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.09042 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1097311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097311 -408.0921 -408.0921 -145.57688 83.812258 -59.00155 -461.54134 -408.0921 0 1097400 -408.09302 -408.09302 4.884675 4.2442647 5.4031511 5.0066093 -408.09302 0 1097500 -408.09303 -408.09303 -0.24680142 0.14318602 -0.033670889 -0.8499194 -408.09303 0 1097600 -408.09303 -408.09303 -0.0050519802 -0.024721544 -0.0029534961 0.012519099 -408.09303 0 1097700 -408.09303 -408.09303 -1.8183797e-05 -2.8544413e-05 -7.7585653e-06 -1.8248413e-05 -408.09303 0 1097769 -408.09303 -408.09303 2.2970778e-09 9.5362615e-10 -6.697428e-12 5.9443047e-09 -408.09303 0 Loop time of 0.723032 on 1 procs for 458 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 = -408.092098191 -408.093029067 -408.093029067 Force two-norm initial, final = 0.420722 2.45843e-11 Force max component initial, final = 0.395636 5.09574e-12 Final line search alpha, max atom move = 1 5.09574e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60275 | 0.60275 | 0.60275 | 0.0 | 83.36 Neigh | 0.03189 | 0.03189 | 0.03189 | 0.0 | 4.41 Comm | 0.019294 | 0.019294 | 0.019294 | 0.0 | 2.67 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.07 Other | | 0.06851 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1097769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097769 -408.13928 -408.13928 -191.0686 108.68944 -76.453726 -605.44152 -408.13928 0 1097800 -408.14074 -408.14074 21.341347 -11.117788 69.140398 6.0014299 -408.14074 0 1097900 -408.1409 -408.1409 -28.44867 -32.680196 -15.621642 -37.044172 -408.1409 0 1098000 -408.14091 -408.14091 0.75632383 1.218477 0.63933312 0.41116136 -408.14091 0 1098100 -408.14091 -408.14091 0.063885164 0.064446152 0.084663186 0.042546152 -408.14091 0 1098200 -408.14091 -408.14091 0.014463236 -0.027495986 -0.016445481 0.087331176 -408.14091 0 1098300 -408.14091 -408.14091 0.00033930363 0.0004020948 0.00034250372 0.00027331236 -408.14091 0 1098400 -408.14091 -408.14091 6.6287527e-07 -3.3853888e-06 -1.5249655e-06 6.89898e-06 -408.14091 0 1098429 -408.14091 -408.14091 -7.8925588e-07 -5.5112411e-06 -4.4326776e-06 7.576151e-06 -408.14091 0 Loop time of 0.929246 on 1 procs for 660 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 = -408.139279551 -408.140906866 -408.140906866 Force two-norm initial, final = 0.551756 8.99228e-09 Force max component initial, final = 0.518909 6.49378e-09 Final line search alpha, max atom move = 1 6.49378e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7759 | 0.7759 | 0.7759 | 0.0 | 83.50 Neigh | 0.045794 | 0.045794 | 0.045794 | 0.0 | 4.93 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 3.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.07799 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1098429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098429 -408.19812 -408.19812 -235.18284 121.94555 -91.499351 -735.99472 -408.19812 0 1098500 -408.20052 -408.20052 -48.388791 -76.257786 -78.851984 9.9433969 -408.20052 0 1098600 -408.20055 -408.20055 -0.44011919 1.8397387 -1.0578814 -2.1022149 -408.20055 0 1098700 -408.20055 -408.20055 -0.018539346 -0.013032911 -0.015472854 -0.027112272 -408.20055 0 1098767 -408.20055 -408.20055 0.00083006738 0.00064968417 0.00080720144 0.0010333165 -408.20055 0 Loop time of 0.531391 on 1 procs for 338 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 = -408.198117574 -408.200552075 -408.200552075 Force two-norm initial, final = 0.669236 1.97019e-06 Force max component initial, final = 0.630678 8.85533e-07 Final line search alpha, max atom move = 1 8.85533e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43265 | 0.43265 | 0.43265 | 0.0 | 81.42 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 7.46 Comm | 0.020744 | 0.020744 | 0.020744 | 0.0 | 3.90 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.03787 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1098767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098767 -408.2661 -408.2661 -264.63529 143.07193 -101.20126 -835.77654 -408.2661 0 1098800 -408.26907 -408.26907 -24.677646 -66.665824 76.813091 -84.180206 -408.26907 0 1098900 -408.26931 -408.26931 -1.1940521 -3.0048181 -1.6050495 1.0277114 -408.26931 0 1099000 -408.26931 -408.26931 -0.53842434 0.55913117 -1.1031489 -1.0712553 -408.26931 0 1099100 -408.26931 -408.26931 -0.67883041 -0.48349649 -0.85665672 -0.69633802 -408.26931 0 1099200 -408.26931 -408.26931 -0.0073549244 -0.070070342 -0.0050600777 0.053065646 -408.26931 0 1099300 -408.26931 -408.26931 0.00064748802 0.00067877045 0.00063027065 0.00063342296 -408.26931 0 1099400 -408.26931 -408.26931 -2.4892032e-05 7.3358572e-06 -3.0157965e-05 -5.1853987e-05 -408.26931 0 1099500 -408.26931 -408.26931 1.5735619e-07 2.1066746e-06 -3.7414293e-07 -1.260463e-06 -408.26931 0 1099556 -408.26931 -408.26931 -3.3546528e-08 -3.6569825e-08 -1.3940607e-08 -5.0129151e-08 -408.26931 0 Loop time of 1.55006 on 1 procs for 789 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 = -408.266102269 -408.269308364 -408.269308364 Force two-norm initial, final = 0.76079 5.49046e-11 Force max component initial, final = 0.716009 4.29506e-11 Final line search alpha, max atom move = 1 4.29506e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 86.88 Neigh | 0.053843 | 0.053843 | 0.053843 | 0.0 | 3.47 Comm | 0.044084 | 0.044084 | 0.044084 | 0.0 | 2.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.1044 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1099556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099556 -408.34171 -408.34171 -288.47257 146.52343 -105.76832 -906.17282 -408.34171 0 1099600 -408.34536 -408.34536 -132.15412 -89.567465 -184.87815 -122.01675 -408.34536 0 1099700 -408.34555 -408.34555 -6.8724333 -20.871497 0.96185046 -0.70765359 -408.34555 0 1099800 -408.34555 -408.34555 -1.6858553 -1.4646619 -2.6379917 -0.95491223 -408.34555 0 1099900 -408.34555 -408.34555 -0.4349323 -0.94074315 -0.56838879 0.20433504 -408.34555 0 1100000 -408.34555 -408.34555 -0.19762491 -0.5375765 0.26181826 -0.31711649 -408.34555 0 1100039 -408.34555 -408.34555 0.053892705 0.095016586 0.059319397 0.0073421302 -408.34555 0 Loop time of 0.972827 on 1 procs for 483 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 = -408.341711978 -408.345547703 -408.345547703 Force two-norm initial, final = 0.823751 0.000100511 Force max component initial, final = 0.776111 8.13394e-05 Final line search alpha, max atom move = 1 8.13394e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80535 | 0.80535 | 0.80535 | 0.0 | 82.78 Neigh | 0.047737 | 0.047737 | 0.047737 | 0.0 | 4.91 Comm | 0.024649 | 0.024649 | 0.024649 | 0.0 | 2.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.024522 | 0.024522 | 0.024522 | 0.0 | 2.52 Other | | 0.07045 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100039 -408.4212 -408.4212 -296.16141 145.49959 -101.94444 -932.03938 -408.4212 0 1100100 -408.42564 -408.42564 -11.189793 9.5886126 -24.178394 -18.979598 -408.42564 0 1100200 -408.42572 -408.42572 8.8378474 2.9604169 11.967797 11.585328 -408.42572 0 1100300 -408.42572 -408.42572 0.2883372 1.0808623 -1.3014815 1.0856308 -408.42572 0 1100400 -408.42572 -408.42572 0.45634758 0.95424115 1.2596327 -0.84483112 -408.42572 0 1100500 -408.42572 -408.42572 -0.020837313 0.020644237 -0.015866665 -0.06728951 -408.42572 0 1100600 -408.42572 -408.42572 -0.06300914 -0.071364633 -0.19263489 0.074972099 -408.42572 0 1100700 -408.42572 -408.42572 -0.041379053 -0.016475339 -0.068096536 -0.039565284 -408.42572 0 1100800 -408.42572 -408.42572 -9.9644031e-06 5.1850488e-05 -9.6052103e-05 1.4308405e-05 -408.42572 0 1100900 -408.42572 -408.42572 -1.8356786e-07 -2.9488235e-06 -2.1888791e-06 4.5869991e-06 -408.42572 0 1101000 -408.42572 -408.42572 -2.6794286e-08 -3.1872958e-08 -3.7705383e-08 -1.0804516e-08 -408.42572 0 1101005 -408.42572 -408.42572 5.035005e-09 4.9472367e-09 1.845416e-10 9.9732366e-09 -408.42572 0 Loop time of 1.27944 on 1 procs for 966 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 = -408.421197483 -408.425722733 -408.425722733 Force two-norm initial, final = 0.84646 1.11059e-11 Force max component initial, final = 0.79804 8.54077e-12 Final line search alpha, max atom move = 1 8.54077e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 85.95 Neigh | 0.031251 | 0.031251 | 0.031251 | 0.0 | 2.44 Comm | 0.043244 | 0.043244 | 0.043244 | 0.0 | 3.38 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.1041 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1101005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101005 -408.50001 -408.50001 -285.30448 129.34712 -85.294458 -899.9661 -408.50001 0 1101100 -408.50389 -408.50389 6.1338126 -24.823913 -7.1933648 50.418715 -408.50389 0 1101200 -408.50392 -408.50392 0.90295661 0.97346709 0.99635095 0.73905179 -408.50392 0 1101300 -408.50392 -408.50392 0.39120145 0.70415887 0.45772593 0.011719541 -408.50392 0 1101400 -408.50392 -408.50392 -0.002302356 0.0011358491 -0.0087284201 0.000685503 -408.50392 0 1101500 -408.50392 -408.50392 3.2688949e-05 2.693329e-05 3.6768624e-05 3.4364932e-05 -408.50392 0 1101589 -408.50392 -408.50392 -1.7473517e-08 -1.6899737e-07 1.0972574e-07 6.8510808e-09 -408.50392 0 Loop time of 0.947752 on 1 procs for 584 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 = -408.500005874 -408.50392395 -408.50392395 Force two-norm initial, final = 0.815568 1.82267e-10 Force max component initial, final = 0.77036 1.44588e-10 Final line search alpha, max atom move = 1 1.44588e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73013 | 0.73013 | 0.73013 | 0.0 | 77.04 Neigh | 0.11381 | 0.11381 | 0.11381 | 0.0 | 12.01 Comm | 0.03831 | 0.03831 | 0.03831 | 0.0 | 4.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.07 Other | | 0.06475 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 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 : 1101589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101589 -408.57192 -408.57192 -258.06298 96.611683 -63.412435 -807.3882 -408.57192 0 1101600 -408.57442 -408.57442 -124.26733 -480.40258 51.272152 56.328445 -408.57442 0 1101700 -408.57567 -408.57567 10.531975 11.238136 10.158435 10.199355 -408.57567 0 1101800 -408.57568 -408.57568 -0.12038658 -0.60754893 -0.80053492 1.0469241 -408.57568 0 1101900 -408.57568 -408.57568 0.32564013 -0.60079337 0.36218597 1.2155278 -408.57568 0 1102000 -408.57568 -408.57568 0.11723298 0.10447335 0.28076446 -0.033538877 -408.57568 0 1102100 -408.57568 -408.57568 -0.0022381259 -0.0024000921 -0.0012571863 -0.0030570992 -408.57568 0 1102200 -408.57568 -408.57568 4.2507448e-05 0.00020072881 -0.00036072746 0.000287521 -408.57568 0 1102300 -408.57568 -408.57568 -5.200405e-05 -5.0551663e-05 -2.4533927e-05 -8.0926559e-05 -408.57568 0 1102350 -408.57568 -408.57568 2.4191064e-08 4.0535109e-08 1.1268461e-08 2.0769621e-08 -408.57568 0 Loop time of 1.72461 on 1 procs for 761 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.571920452 -408.575679406 -408.575679406 Force two-norm initial, final = 0.729031 1.42154e-10 Force max component initial, final = 0.690934 3.4673e-11 Final line search alpha, max atom move = 1 3.4673e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 86.25 Neigh | 0.043079 | 0.043079 | 0.043079 | 0.0 | 2.50 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 2.32 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.153 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1102350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102350 -408.63063 -408.63063 -205.92181 49.598326 -25.797642 -641.56612 -408.63063 0 1102400 -408.63257 -408.63257 -11.845168 -2.3130827 4.7921748 -38.014596 -408.63257 0 1102500 -408.63264 -408.63264 0.3611959 3.6193196 -1.0650539 -1.4706781 -408.63264 0 1102600 -408.63264 -408.63264 -0.29735782 -0.77425256 -0.073175831 -0.044645075 -408.63264 0 1102700 -408.63264 -408.63264 -0.060839829 -0.050187665 -0.16276911 0.030437288 -408.63264 0 1102800 -408.63264 -408.63264 0.0049158128 0.0118981 0.011373473 -0.0085241343 -408.63264 0 1102900 -408.63264 -408.63264 5.3857917e-05 0.00098406135 0.00075087956 -0.0015733672 -408.63264 0 1103000 -408.63264 -408.63264 0.00039774506 0.00036767775 0.00044514939 0.00038040805 -408.63264 0 1103100 -408.63264 -408.63264 -2.5602891e-08 3.2114665e-06 2.1563141e-05 -2.4851416e-05 -408.63264 0 1103200 -408.63264 -408.63264 7.9087962e-10 -2.1419632e-09 -7.2131308e-10 5.2359151e-09 -408.63264 0 1103270 -408.63264 -408.63264 -7.8948973e-09 -1.1814911e-08 -8.9743463e-09 -2.8954346e-09 -408.63264 0 Loop time of 1.87304 on 1 procs for 920 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 = -408.630625896 -408.632641748 -408.632641748 Force two-norm initial, final = 0.576316 1.32105e-11 Force max component initial, final = 0.548904 1.01051e-11 Final line search alpha, max atom move = 1 1.01051e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 84.45 Neigh | 0.072909 | 0.072909 | 0.072909 | 0.0 | 3.89 Comm | 0.07878 | 0.07878 | 0.07878 | 0.0 | 4.21 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.1384 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 1103270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103270 -408.66817 -408.66817 -131.76695 -7.5701723 22.957715 -410.6884 -408.66817 0 1103300 -408.66894 -408.66894 5.3627623 1.5817256 5.4455037 9.0610576 -408.66894 0 1103400 -408.669 -408.669 5.4045301 -1.1159829 3.4301092 13.899464 -408.669 0 1103500 -408.669 -408.669 0.20611757 1.3956881 -0.36785199 -0.40948344 -408.669 0 1103600 -408.669 -408.669 -0.19257472 0.35867975 -0.27531542 -0.66108848 -408.669 0 1103700 -408.669 -408.669 0.0018430207 0.0004491864 0.0037774073 0.0013024683 -408.669 0 1103755 -408.669 -408.669 0.00048625871 0.00025797937 0.00085233311 0.00034846367 -408.669 0 Loop time of 0.697156 on 1 procs for 485 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.668173043 -408.668996202 -408.668996202 Force two-norm initial, final = 0.368449 8.46177e-07 Force max component initial, final = 0.351311 7.29005e-07 Final line search alpha, max atom move = 1 7.29005e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56333 | 0.56333 | 0.56333 | 0.0 | 80.80 Neigh | 0.031891 | 0.031891 | 0.031891 | 0.0 | 4.57 Comm | 0.034722 | 0.034722 | 0.034722 | 0.0 | 4.98 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.0666 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103755 -408.68121 -408.68121 -46.305634 -75.306956 74.249106 -137.85905 -408.68121 0 1103800 -408.6813 -408.6813 -7.8951317 -8.9275266 -5.9591015 -8.798767 -408.6813 0 1103900 -408.6813 -408.6813 -0.97575608 -0.55792902 -1.3831678 -0.98617146 -408.6813 0 1104000 -408.6813 -408.6813 0.066740904 -0.021580095 0.10157932 0.12022349 -408.6813 0 1104100 -408.6813 -408.6813 -0.025032108 0.0030430518 -0.032023338 -0.046116038 -408.6813 0 1104200 -408.6813 -408.6813 2.6298024e-05 2.6163556e-05 3.2491596e-05 2.0238921e-05 -408.6813 0 1104249 -408.6813 -408.6813 8.7866776e-08 -3.2074408e-07 5.1024935e-07 7.4095053e-08 -408.6813 0 Loop time of 1.00212 on 1 procs for 494 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 = -408.681209634 -408.68130458 -408.68130458 Force two-norm initial, final = 0.153128 7.07995e-10 Force max component initial, final = 0.117915 4.36385e-10 Final line search alpha, max atom move = 1 4.36385e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86445 | 0.86445 | 0.86445 | 0.0 | 86.26 Neigh | 0.020919 | 0.020919 | 0.020919 | 0.0 | 2.09 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 1.82 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.09784 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1104249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104249 -408.6691 -408.6691 42.176599 -143.06182 126.0308 143.56081 -408.6691 0 1104300 -408.66922 -408.66922 1.0253624 -3.7470477 -1.2598236 8.0829585 -408.66922 0 1104400 -408.66922 -408.66922 -0.059788009 -0.67777992 0.343745 0.1546709 -408.66922 0 1104500 -408.66922 -408.66922 0.020059447 0.015592023 0.1780203 -0.13343398 -408.66922 0 1104600 -408.66922 -408.66922 0.013165969 0.0082703279 0.01589633 0.015331249 -408.66922 0 1104700 -408.66922 -408.66922 1.3654195e-07 1.4531908e-07 1.3859107e-07 1.257157e-07 -408.66922 0 1104796 -408.66922 -408.66922 4.9482662e-09 1.1008542e-08 -3.0519623e-09 6.8882194e-09 -408.66922 0 Loop time of 0.888006 on 1 procs for 547 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 = -408.669104547 -408.669218039 -408.669218039 Force two-norm initial, final = 0.207688 1.21331e-11 Force max component initial, final = 0.122787 9.41728e-12 Final line search alpha, max atom move = 1 9.41728e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 89.47 Neigh | 0.0085738 | 0.0085738 | 0.0085738 | 0.0 | 0.97 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 1.89 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Other | | 0.06752 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104796 -408.63421 -408.63421 127.8028 -192.10125 169.38384 406.1258 -408.63421 0 1104800 -408.63435 -408.63435 -224.34136 -314.02919 -406.70005 47.705159 -408.63435 0 1104900 -408.63498 -408.63498 -3.6687574 0.053908917 -6.0256558 -5.0345255 -408.63498 0 1105000 -408.63498 -408.63498 0.42781161 2.4701756 -0.9251878 -0.261553 -408.63498 0 1105100 -408.63498 -408.63498 0.3676272 -0.43007788 0.32229756 1.2106619 -408.63498 0 1105200 -408.63498 -408.63498 0.28093571 0.38624102 0.22691478 0.22965135 -408.63498 0 1105300 -408.63498 -408.63498 -0.0002770398 0.001000491 -0.0055182981 0.0036866877 -408.63498 0 1105400 -408.63498 -408.63498 -0.00023051898 -0.0002128603 -0.00025086808 -0.00022782855 -408.63498 0 1105500 -408.63498 -408.63498 1.1499963e-07 4.426638e-07 1.6751887e-07 -2.6518377e-07 -408.63498 0 1105600 -408.63498 -408.63498 7.0246658e-09 1.4001408e-08 -8.2268001e-09 1.529939e-08 -408.63498 0 1105639 -408.63498 -408.63498 1.5441689e-09 2.9233669e-09 -1.3652876e-09 3.0744275e-09 -408.63498 0 Loop time of 1.02508 on 1 procs for 843 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 = -408.634209776 -408.634983836 -408.634983836 Force two-norm initial, final = 0.424156 4.56046e-12 Force max component initial, final = 0.34737 2.62938e-12 Final line search alpha, max atom move = 1 2.62938e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89492 | 0.89492 | 0.89492 | 0.0 | 87.30 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 2.04 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 2.62 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.08 Other | | 0.08131 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105639 -408.5837 -408.5837 188.42934 -223.83888 197.07329 592.0536 -408.5837 0 1105700 -408.58529 -408.58529 -4.9155663 6.4421412 -3.7677371 -17.421103 -408.58529 0 1105800 -408.58532 -408.58532 -1.6373612 -0.13585954 -2.3637787 -2.4124453 -408.58532 0 1105900 -408.58532 -408.58532 -1.2278231 0.077278757 -2.1334975 -1.6272506 -408.58532 0 1106000 -408.58532 -408.58532 2.2581387 2.5882486 2.4321501 1.7540173 -408.58532 0 1106100 -408.58532 -408.58532 -0.036462725 -0.28920428 0.47796273 -0.29814663 -408.58532 0 1106200 -408.58532 -408.58532 -0.017785639 -0.21810101 0.12708878 0.037655312 -408.58532 0 1106300 -408.58532 -408.58532 -0.0096083782 -0.0082343812 -0.0076675201 -0.012923233 -408.58532 0 1106400 -408.58532 -408.58532 -1.6250099e-05 -4.1007796e-05 -0.00010203444 9.4291937e-05 -408.58532 0 1106500 -408.58532 -408.58532 2.5990436e-07 4.3612918e-07 3.243798e-07 1.9204089e-08 -408.58532 0 1106600 -408.58532 -408.58532 6.8263057e-09 1.8160136e-08 3.5959938e-08 -3.3641157e-08 -408.58532 0 1106659 -408.58532 -408.58532 3.4342124e-09 2.5758753e-09 2.6816448e-09 5.0451171e-09 -408.58532 0 Loop time of 1.38044 on 1 procs for 1020 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 = -408.583696951 -408.585322601 -408.585322601 Force two-norm initial, final = 0.588328 6.11018e-12 Force max component initial, final = 0.50645 4.31509e-12 Final line search alpha, max atom move = 1 4.31509e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 83.25 Neigh | 0.04769 | 0.04769 | 0.04769 | 0.0 | 3.45 Comm | 0.065425 | 0.065425 | 0.065425 | 0.0 | 4.74 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.07 Other | | 0.117 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106659 -408.52482 -408.52482 224.14447 -240.9035 206.03946 707.29744 -408.52482 0 1106700 -408.52699 -408.52699 3.319684 9.1742594 5.9860902 -5.2012975 -408.52699 0 1106800 -408.52708 -408.52708 -0.29714927 -1.2367882 -0.19166348 0.53700392 -408.52708 0 1106900 -408.52708 -408.52708 1.8282436 2.9307239 2.0895928 0.46441397 -408.52708 0 1107000 -408.52708 -408.52708 -0.16146415 -0.31389556 -0.37935415 0.20885728 -408.52708 0 1107100 -408.52708 -408.52708 0.015226016 0.0091155965 0.023457566 0.013104886 -408.52708 0 1107200 -408.52708 -408.52708 6.7813464e-05 -0.0002793429 0.00012226592 0.00036051737 -408.52708 0 1107300 -408.52708 -408.52708 -2.1068037e-06 -3.3620794e-05 -1.3015836e-05 4.0316219e-05 -408.52708 0 1107400 -408.52708 -408.52708 -1.6638957e-05 -1.5778212e-05 -1.5715957e-05 -1.8422703e-05 -408.52708 0 1107500 -408.52708 -408.52708 -2.0755266e-08 -4.3314973e-08 -1.2314395e-08 -6.6364293e-09 -408.52708 0 1107506 -408.52708 -408.52708 -1.2306318e-08 -2.2330017e-09 1.334425e-08 -4.8030202e-08 -408.52708 0 Loop time of 1.70374 on 1 procs for 847 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 = -408.524815827 -408.527083128 -408.527083128 Force two-norm initial, final = 0.68886 4.54575e-11 Force max component initial, final = 0.605122 4.10859e-11 Final line search alpha, max atom move = 1 4.10859e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 83.73 Neigh | 0.083464 | 0.083464 | 0.083464 | 0.0 | 4.90 Comm | 0.071204 | 0.071204 | 0.071204 | 0.0 | 4.18 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1215 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1107506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107506 -408.57182 -408.57182 -169.43221 -48.750745 63.808948 -523.35484 -408.57182 0 1107600 -408.57372 -408.57372 1.8967221 -31.448136 -11.048032 48.186334 -408.57372 0 1107700 -408.57375 -408.57375 -0.47985307 0.25060928 -1.0161982 -0.67397024 -408.57375 0 1107800 -408.57375 -408.57375 -0.040778037 0.068467911 -0.1140445 -0.076757519 -408.57375 0 1107900 -408.57375 -408.57375 -0.17892371 -0.15492685 -0.12282013 -0.25902417 -408.57375 0 1108000 -408.57375 -408.57375 -0.014227117 -0.0018711435 -0.033129559 -0.0076806484 -408.57375 0 1108100 -408.57375 -408.57375 -0.019432229 -0.011175643 -0.0092612784 -0.037859766 -408.57375 0 1108200 -408.57375 -408.57375 -0.0081792186 -0.0054826716 -0.012740749 -0.0063142354 -408.57375 0 1108300 -408.57375 -408.57375 2.1907257e-05 0.0012022959 -0.0011365958 2.1672853e-08 -408.57375 0 1108400 -408.57375 -408.57375 1.0156583e-06 8.1026543e-06 -8.8182202e-06 3.7625407e-06 -408.57375 0 1108500 -408.57375 -408.57375 3.6021195e-08 5.5735969e-09 8.6111437e-08 1.6378552e-08 -408.57375 0 1108530 -408.57375 -408.57375 -2.5892225e-08 -3.4030886e-08 -3.1142487e-08 -1.2503303e-08 -408.57375 0 Loop time of 2.41257 on 1 procs for 1024 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 = -408.571822384 -408.573748207 -408.573748207 Force two-norm initial, final = 0.473928 5.97406e-11 Force max component initial, final = 0.447833 2.91157e-11 Final line search alpha, max atom move = 1 2.91157e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1274 | 2.1274 | 2.1274 | 0.0 | 88.18 Neigh | 0.062425 | 0.062425 | 0.062425 | 0.0 | 2.59 Comm | 0.049112 | 0.049112 | 0.049112 | 0.0 | 2.04 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.05 Other | | 0.1723 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1108530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108530 -408.51489 -408.51489 219.49981 -258.97823 228.40796 689.06969 -408.51489 0 1108540 -408.51616 -408.51616 326.76728 120.05033 549.98425 310.26726 -408.51616 0 Loop time of 0.066617 on 1 procs for 10 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.514886959 -408.516164958 -408.516164958 Force two-norm initial, final = 0.683924 0.551267 Force max component initial, final = 0.589547 0.470593 Final line search alpha, max atom move = 2.60934e-08 1.22794e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044304 | 0.044304 | 0.044304 | 0.0 | 66.51 Neigh | 0.018672 | 0.018672 | 0.018672 | 0.0 | 28.03 Comm | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Other | | 0.002556 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108540 -408.45714 -408.45714 549.71173 -123.30903 764.1052 1008.339 -408.45714 0 1108600 -408.46064 -408.46064 -10.17857 -8.9566702 -3.0866879 -18.492353 -408.46064 0 1108700 -408.4608 -408.4608 2.2524106 -0.10833669 2.4026656 4.462903 -408.4608 0 1108800 -408.4608 -408.4608 1.0395385 1.0166945 0.065088643 2.0368323 -408.4608 0 1108900 -408.4608 -408.4608 -0.54069876 -0.78022095 -0.47759176 -0.36428357 -408.4608 0 1109000 -408.4608 -408.4608 0.033273533 -0.051180576 0.24166739 -0.090666214 -408.4608 0 1109100 -408.4608 -408.4608 0.06703856 0.025739757 0.067155063 0.10822086 -408.4608 0 1109200 -408.4608 -408.4608 0.048065763 0.048364596 0.038426123 0.057406569 -408.4608 0 1109300 -408.4608 -408.4608 0.024424001 0.0300802 0.028392845 0.014798958 -408.4608 0 1109375 -408.4608 -408.4608 -0.0017089076 -0.0012668547 -0.0018712512 -0.0019886169 -408.4608 0 Loop time of 1.63114 on 1 procs for 835 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 = -408.457143982 -408.460800466 -408.460800466 Force two-norm initial, final = 1.10271 2.58784e-06 Force max component initial, final = 0.862656 1.7014e-06 Final line search alpha, max atom move = 1 1.7014e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 79.03 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 7.65 Comm | 0.071235 | 0.071235 | 0.071235 | 0.0 | 4.37 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.1451 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 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 : 1109375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109375 -408.40866 -408.40866 200.1938 -206.52553 182.45302 624.6539 -408.40866 0 1109400 -408.41019 -408.41019 -22.576032 -28.007572 11.057369 -50.777892 -408.41019 0 1109500 -408.41037 -408.41037 -1.4602398 -0.97262594 2.1535835 -5.5616771 -408.41037 0 1109600 -408.41037 -408.41037 0.27259244 0.68546078 -0.016473747 0.14879029 -408.41037 0 1109700 -408.41037 -408.41037 0.34743971 -0.050087768 0.60707308 0.48533383 -408.41037 0 1109800 -408.41037 -408.41037 -0.051301193 -0.057333178 -0.037789189 -0.058781212 -408.41037 0 1109900 -408.41037 -408.41037 2.2300543e-05 -0.00013473414 0.00021728882 -1.5653049e-05 -408.41037 0 1109938 -408.41037 -408.41037 3.6969839e-06 6.1139843e-06 2.0844472e-06 2.8925201e-06 -408.41037 0 Loop time of 1.49451 on 1 procs for 563 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 = -408.408657947 -408.410372311 -408.410372311 Force two-norm initial, final = 0.606343 6.48697e-09 Force max component initial, final = 0.534631 5.23474e-09 Final line search alpha, max atom move = 1 5.23474e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 84.96 Neigh | 0.07063 | 0.07063 | 0.07063 | 0.0 | 4.73 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 2.29 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.1191 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109938 -408.36742 -408.36742 166.13096 -164.76121 147.85387 515.30021 -408.36742 0 1109967 -408.36849 -408.36849 50.049196 130.44871 -27.178895 46.877768 -408.36849 0 Loop time of 0.149681 on 1 procs for 29 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 = -408.36741936 -408.36849407 -408.36849407 Force two-norm initial, final = 0.498671 0.121441 Force max component initial, final = 0.441113 0.111706 Final line search alpha, max atom move = 6.82988e-07 7.62939e-08 Iterations, force evaluations = 29 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1187 | 0.1187 | 0.1187 | 0.0 | 79.30 Neigh | 0.022086 | 0.022086 | 0.022086 | 0.0 | 14.76 Comm | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Other | | 0.006386 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109967 -408.33569 -408.33569 178.79324 6.1427905 83.200424 447.03652 -408.33569 0 1110000 -408.33656 -408.33656 12.287167 38.959765 -13.734282 11.636019 -408.33656 0 1110100 -408.33675 -408.33675 0.24855577 -3.301829 1.7740139 2.2734824 -408.33675 0 1110200 -408.33675 -408.33675 -0.32760062 -0.15401088 -0.3627725 -0.46601847 -408.33675 0 1110300 -408.33675 -408.33675 -0.17967963 -0.2775354 -0.30160101 0.040097531 -408.33675 0 1110400 -408.33675 -408.33675 0.2316449 0.51129062 -0.04636697 0.23001106 -408.33675 0 1110500 -408.33675 -408.33675 0.091960804 0.052565022 0.12963076 0.093686628 -408.33675 0 1110600 -408.33675 -408.33675 0.33864447 0.15215586 0.53136739 0.33241017 -408.33675 0 1110700 -408.33675 -408.33675 0.14742895 0.57870886 -0.14149854 0.0050765262 -408.33675 0 1110800 -408.33675 -408.33675 -0.0012392432 -0.0015506167 -0.0010118814 -0.0011552315 -408.33675 0 1110900 -408.33675 -408.33675 1.3563875e-07 -8.4241091e-07 1.8819399e-06 -6.3261279e-07 -408.33675 0 1110960 -408.33675 -408.33675 6.3117339e-08 6.0865585e-08 4.9300063e-08 7.918637e-08 -408.33675 0 Loop time of 2.35215 on 1 procs for 993 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 = -408.335685234 -408.336749176 -408.336749176 Force two-norm initial, final = 0.403597 1.09286e-10 Force max component initial, final = 0.382718 6.77917e-11 Final line search alpha, max atom move = 1 6.77917e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0295 | 2.0295 | 2.0295 | 0.0 | 86.28 Neigh | 0.064274 | 0.064274 | 0.064274 | 0.0 | 2.73 Comm | 0.048953 | 0.048953 | 0.048953 | 0.0 | 2.08 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.05 Other | | 0.2081 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110960 -408.31632 -408.31632 80.692631 -78.381195 67.377682 253.08141 -408.31632 0 1111000 -408.31658 -408.31658 -6.6050497 -4.2219467 -17.175286 1.5820838 -408.31658 0 1111100 -408.3166 -408.3166 0.1564726 -1.5036916 2.1356544 -0.16254499 -408.3166 0 1111200 -408.3166 -408.3166 0.42338082 0.37570064 0.66331584 0.23112599 -408.3166 0 1111300 -408.3166 -408.3166 -0.011092797 0.088577076 -0.067332889 -0.054522576 -408.3166 0 1111400 -408.3166 -408.3166 -0.00066211014 -0.012297228 0.0084065419 0.0019043556 -408.3166 0 1111500 -408.3166 -408.3166 -5.3960567e-07 -5.4158785e-07 3.2000344e-07 -1.3972326e-06 -408.3166 0 1111550 -408.3166 -408.3166 -1.7377429e-07 -1.7054575e-08 -4.712198e-08 -4.5714633e-07 -408.3166 0 Loop time of 0.88159 on 1 procs for 590 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 = -408.316323829 -408.31660448 -408.31660448 Force two-norm initial, final = 0.24281 3.98448e-10 Force max component initial, final = 0.216702 3.9142e-10 Final line search alpha, max atom move = 1 3.9142e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76705 | 0.76705 | 0.76705 | 0.0 | 87.01 Neigh | 0.015689 | 0.015689 | 0.015689 | 0.0 | 1.78 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.08 Other | | 0.07485 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 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 : 1111550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111550 -408.3084 -408.3084 33.029616 -29.444429 27.524422 101.00886 -408.3084 0 1111600 -408.30845 -408.30845 -1.0886462 1.2285091 -1.1922608 -3.3021868 -408.30845 0 1111700 -408.30845 -408.30845 0.43422043 -0.34460073 0.83788444 0.80937758 -408.30845 0 1111800 -408.30845 -408.30845 0.053542737 0.12353378 -0.056344474 0.093438908 -408.30845 0 1111900 -408.30845 -408.30845 0.0081721258 0.0011878916 0.016322295 0.0070061907 -408.30845 0 1112000 -408.30845 -408.30845 -1.4062964e-05 -7.4914526e-06 -2.2287892e-05 -1.2409546e-05 -408.30845 0 1112053 -408.30845 -408.30845 4.9303063e-08 1.6196628e-07 -1.0466595e-07 9.0608854e-08 -408.30845 0 Loop time of 0.84884 on 1 procs for 503 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 = -408.308404897 -408.308449951 -408.308449951 Force two-norm initial, final = 0.0966165 2.11386e-10 Force max component initial, final = 0.0864958 1.38702e-10 Final line search alpha, max atom move = 1 1.38702e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75434 | 0.75434 | 0.75434 | 0.0 | 88.87 Neigh | 0.0099633 | 0.0099633 | 0.0099633 | 0.0 | 1.17 Comm | 0.019454 | 0.019454 | 0.019454 | 0.0 | 2.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.07 Other | | 0.06435 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1112053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112053 -408.31271 -408.31271 -16.450216 17.471395 -13.630748 -53.191295 -408.31271 0 1112100 -408.31272 -408.31272 -0.76387984 -0.13154292 0.16229955 -2.3223962 -408.31272 0 1112200 -408.31272 -408.31272 1.1280856 1.2754619 1.0213967 1.0873982 -408.31272 0 1112300 -408.31272 -408.31272 -0.029920158 0.16123523 -0.050955569 -0.20004014 -408.31272 0 1112400 -408.31272 -408.31272 -0.10397787 -0.2304838 -0.15864169 0.077191884 -408.31272 0 1112500 -408.31272 -408.31272 0.00056858436 0.0074794781 -0.01040415 0.0046304245 -408.31272 0 1112594 -408.31272 -408.31272 3.9889304e-06 2.8188992e-05 -5.3309073e-06 -1.0891294e-05 -408.31272 0 Loop time of 1.29119 on 1 procs for 541 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 = -408.312706528 -408.31271902 -408.31271902 Force two-norm initial, final = 0.0511389 2.68035e-08 Force max component initial, final = 0.0455501 2.41388e-08 Final line search alpha, max atom move = 1 2.41388e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 88.73 Neigh | 0.0054727 | 0.0054727 | 0.0054727 | 0.0 | 0.42 Comm | 0.049146 | 0.049146 | 0.049146 | 0.0 | 3.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.09026 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 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 : 1112594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112594 -408.32954 -408.32954 -67.348876 58.573305 -53.938443 -206.68149 -408.32954 0 1112600 -408.32966 -408.32966 86.026872 70.677806 116.68061 70.722204 -408.32966 0 1112700 -408.32972 -408.32972 -0.55563128 -8.5778107 11.432875 -4.5219585 -408.32972 0 1112800 -408.32972 -408.32972 0.020698744 0.094397687 -0.072110091 0.039808636 -408.32972 0 1112900 -408.32972 -408.32972 0.006058283 0.059634258 0.00058501463 -0.042044424 -408.32972 0 1113000 -408.32972 -408.32972 2.9960913e-06 -0.00067346538 0.00076337524 -8.0921583e-05 -408.32972 0 1113055 -408.32972 -408.32972 -6.9172816e-07 -1.6059484e-06 -1.895237e-06 1.4260009e-06 -408.32972 0 Loop time of 1.2024 on 1 procs for 461 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 = -408.329536052 -408.329724428 -408.329724428 Force two-norm initial, final = 0.196607 6.83393e-09 Force max component initial, final = 0.176988 1.62288e-09 Final line search alpha, max atom move = 1 1.62288e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 88.25 Neigh | 0.02577 | 0.02577 | 0.02577 | 0.0 | 2.14 Comm | 0.037201 | 0.037201 | 0.037201 | 0.0 | 3.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.04 Other | | 0.07766 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1113055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113055 -408.35781 -408.35781 -111.39482 106.80414 -94.428815 -346.55979 -408.35781 0 1113100 -408.35833 -408.35833 -2.9452554 -5.2884653 -4.7073574 1.1600564 -408.35833 0 1113200 -408.35835 -408.35835 -0.59781177 -0.97593498 -0.30849407 -0.50900626 -408.35835 0 1113300 -408.35835 -408.35835 -0.21209101 -0.14467228 -0.54433729 0.052736546 -408.35835 0 1113400 -408.35835 -408.35835 -0.036831545 0.23691493 -0.22496931 -0.12244026 -408.35835 0 1113500 -408.35835 -408.35835 0.015868333 0.014153193 0.017227889 0.016223919 -408.35835 0 1113600 -408.35835 -408.35835 -6.3287011e-05 -3.198637e-05 -0.00011188705 -4.5987614e-05 -408.35835 0 1113700 -408.35835 -408.35835 1.9500913e-06 5.2148513e-06 -1.1581869e-07 7.512413e-07 -408.35835 0 1113800 -408.35835 -408.35835 6.3693207e-11 -7.6932443e-09 1.8322313e-09 6.0520925e-09 -408.35835 0 1113851 -408.35835 -408.35835 -4.1354527e-09 -1.12199e-08 4.5391129e-09 -5.725571e-09 -408.35835 0 Loop time of 1.52197 on 1 procs for 796 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 = -408.357813121 -408.358353806 -408.358353806 Force two-norm initial, final = 0.332582 1.15274e-11 Force max component initial, final = 0.296752 9.60549e-12 Final line search alpha, max atom move = 1 9.60549e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3157 | 1.3157 | 1.3157 | 0.0 | 86.45 Neigh | 0.057921 | 0.057921 | 0.057921 | 0.0 | 3.81 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 2.65 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.1069 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1113851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113851 -408.39652 -408.39652 -149.89498 147.26838 -129.35491 -467.59842 -408.39652 0 1113870 -408.39758 -408.39758 16.984912 52.09384 -19.594389 18.455285 -408.39758 0 Loop time of 0.050498 on 1 procs for 19 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.39652027 -408.397580954 -408.397580954 Force two-norm initial, final = 0.45019 0.0533257 Force max component initial, final = 0.400353 0.0445909 Final line search alpha, max atom move = 3.57893e-06 1.59588e-07 Iterations, force evaluations = 19 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036545 | 0.036545 | 0.036545 | 0.0 | 72.37 Neigh | 0.008709 | 0.008709 | 0.008709 | 0.0 | 17.25 Comm | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.06 Other | | 0.003499 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113870 -408.44332 -408.44332 -160.69576 235.82239 -178.28972 -539.61995 -408.44332 0 1113878 -408.44494 -408.44494 -21.994412 -25.601293 -53.447734 13.065793 -408.44494 0 Loop time of 0.0363631 on 1 procs for 8 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 = -408.44332086 -408.44494163 -408.44494163 Force two-norm initial, final = 0.54959 0.0762058 Force max component initial, final = 0.46195 0.0457522 Final line search alpha, max atom move = 2.025e-06 9.26481e-08 Iterations, force evaluations = 8 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027243 | 0.027243 | 0.027243 | 0.0 | 74.92 Neigh | 0.0045812 | 0.0045812 | 0.0045812 | 0.0 | 12.60 Comm | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 5.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002598 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1113878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113878 -408.49586 -408.49586 -219.6971 179.31443 -236.37646 -602.02928 -408.49586 0 1113900 -408.4998 -408.4998 31.314369 140.4699 -197.4331 150.90631 -408.4998 0 1114000 -408.50105 -408.50105 -15.072753 -23.444853 -1.6149761 -20.158429 -408.50105 0 1114100 -408.50107 -408.50107 -3.0978441 -5.0105022 -1.8655381 -2.4174919 -408.50107 0 1114200 -408.50108 -408.50108 -0.1910049 -0.10499478 -0.30852244 -0.15949747 -408.50108 0 1114300 -408.50108 -408.50108 -0.016194343 -0.084019664 -0.0096166372 0.045053273 -408.50108 0 1114400 -408.50108 -408.50108 -0.038232532 -0.12430393 -0.021975292 0.031581624 -408.50108 0 1114500 -408.50108 -408.50108 -0.12663963 -0.20201987 -0.18454042 0.0066413987 -408.50108 0 1114600 -408.50108 -408.50108 -0.062573143 -0.080188723 -0.0665324 -0.040998306 -408.50108 0 1114700 -408.50108 -408.50108 2.0051807e-07 5.2495268e-06 -4.1377971e-06 -5.1017544e-07 -408.50108 0 1114800 -408.50108 -408.50108 -3.7059084e-08 -1.3092941e-07 8.4778662e-08 -6.502651e-08 -408.50108 0 1114867 -408.50108 -408.50108 -7.3510712e-12 1.1816525e-09 -6.3082561e-09 5.1045503e-09 -408.50108 0 Loop time of 1.48439 on 1 procs for 989 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 = -408.495864361 -408.501076372 -408.501076372 Force two-norm initial, final = 0.605139 1.20572e-11 Force max component initial, final = 0.515311 5.39911e-12 Final line search alpha, max atom move = 1 5.39911e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 82.69 Neigh | 0.092072 | 0.092072 | 0.092072 | 0.0 | 6.20 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 2.66 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.07 Other | | 0.1242 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1114867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114867 -408.5561 -408.5561 -209.17601 235.21862 -209.10056 -653.64608 -408.5561 0 1114900 -408.55805 -408.55805 -190.55475 -274.95824 -190.55735 -106.14865 -408.55805 0 1115000 -408.55818 -408.55818 -3.0840982 3.6999589 -8.1636822 -4.7885713 -408.55818 0 1115100 -408.55818 -408.55818 0.6251014 0.89531611 0.39518362 0.58480447 -408.55818 0 1115200 -408.55818 -408.55818 0.04360119 0.01036346 0.059264562 0.061175549 -408.55818 0 1115300 -408.55818 -408.55818 -1.154418e-07 1.508138e-05 -1.3662156e-05 -1.765549e-06 -408.55818 0 1115400 -408.55818 -408.55818 -3.9827788e-08 -2.6285622e-07 -8.4471234e-07 9.8808519e-07 -408.55818 0 1115471 -408.55818 -408.55818 2.0727975e-09 -2.4547192e-09 -8.88605e-09 1.7559162e-08 -408.55818 0 Loop time of 1.53638 on 1 procs for 604 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 = -408.556104109 -408.558177757 -408.558177757 Force two-norm initial, final = 0.643704 1.95202e-11 Force max component initial, final = 0.55937 1.50286e-11 Final line search alpha, max atom move = 1 1.50286e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3139 | 1.3139 | 1.3139 | 0.0 | 85.52 Neigh | 0.045422 | 0.045422 | 0.045422 | 0.0 | 2.96 Comm | 0.055098 | 0.055098 | 0.055098 | 0.0 | 3.59 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.1211 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115471 -408.61091 -408.61091 -198.0439 241.9174 -218.71671 -617.33237 -408.61091 0 1115500 -408.61268 -408.61268 -51.274741 -103.23717 -8.2145862 -42.372464 -408.61268 0 1115600 -408.6128 -408.6128 -0.19290681 0.4019831 0.62541364 -1.6061172 -408.6128 0 1115700 -408.6128 -408.6128 -0.68979004 -0.45983382 -1.2240531 -0.38548317 -408.6128 0 1115800 -408.6128 -408.6128 -0.23767634 -0.58655173 -0.06584577 -0.060631531 -408.6128 0 1115900 -408.6128 -408.6128 0.0053781975 0.046759407 -0.030100453 -0.0005243617 -408.6128 0 1116000 -408.6128 -408.6128 0.00019805111 -0.0010395471 0.00071681347 0.00091688695 -408.6128 0 1116100 -408.6128 -408.6128 8.7739824e-05 5.7257273e-05 0.00011644108 8.9521117e-05 -408.6128 0 1116200 -408.6128 -408.6128 -1.9597557e-07 6.1379829e-08 -9.7338254e-08 -5.519683e-07 -408.6128 0 1116247 -408.6128 -408.6128 3.5533936e-09 2.4460541e-09 3.7374982e-09 4.4766285e-09 -408.6128 0 Loop time of 1.98687 on 1 procs for 776 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 = -408.61091286 -408.612796824 -408.612796824 Force two-norm initial, final = 0.618951 6.21421e-12 Force max component initial, final = 0.528197 3.83078e-12 Final line search alpha, max atom move = 1 3.83078e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 87.10 Neigh | 0.054405 | 0.054405 | 0.054405 | 0.0 | 2.74 Comm | 0.059713 | 0.059713 | 0.059713 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.04 Other | | 0.1412 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116247 -408.65677 -408.65677 -161.76197 239.48412 -212.02041 -512.74961 -408.65677 0 1116300 -408.65804 -408.65804 6.6851622 -5.1025445 14.676144 10.481887 -408.65804 0 1116400 -408.65809 -408.65809 -2.1593243 -3.9048515 -2.6333821 0.060260917 -408.65809 0 1116500 -408.65809 -408.65809 -0.85628356 -1.3875046 -1.500072 0.31872593 -408.65809 0 1116600 -408.65809 -408.65809 0.1319427 -0.41736284 0.54778841 0.26540254 -408.65809 0 1116700 -408.65809 -408.65809 -0.0085885956 -0.010215804 -0.01028425 -0.0052657331 -408.65809 0 1116800 -408.65809 -408.65809 -1.5513807e-05 -2.4461374e-05 6.2422176e-05 -8.4502224e-05 -408.65809 0 1116900 -408.65809 -408.65809 -3.9915888e-07 -3.4961358e-07 -3.5544911e-07 -4.9241395e-07 -408.65809 0 1116990 -408.65809 -408.65809 -7.8210016e-10 -9.6751871e-10 -3.7858546e-10 -1.0001963e-09 -408.65809 0 Loop time of 1.98925 on 1 procs for 743 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 = -408.656768633 -408.658094969 -408.658094969 Force two-norm initial, final = 0.534497 4.76093e-12 Force max component initial, final = 0.438641 1.23706e-12 Final line search alpha, max atom move = 1 1.23706e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7296 | 1.7296 | 1.7296 | 0.0 | 86.95 Neigh | 0.064314 | 0.064314 | 0.064314 | 0.0 | 3.23 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 1.45 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.04 Other | | 0.1655 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1116990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116990 -408.68735 -408.68735 -106.11091 214.79646 -195.39337 -337.73582 -408.68735 0 1117000 -408.68778 -408.68778 19.064616 116.31299 -66.558209 7.4390708 -408.68778 0 1117100 -408.68795 -408.68795 2.2909042 3.8711442 5.9940624 -2.992494 -408.68795 0 1117200 -408.68795 -408.68795 0.44431659 0.99431566 -1.3501302 1.6887643 -408.68795 0 1117300 -408.68795 -408.68795 0.71493682 1.1816857 0.85649261 0.10663217 -408.68795 0 1117400 -408.68795 -408.68795 -0.03211763 -0.013792972 -0.028219888 -0.054340029 -408.68795 0 1117500 -408.68795 -408.68795 0.00011068825 -0.0044880052 0.007967044 -0.0031469741 -408.68795 0 1117600 -408.68795 -408.68795 0.00019946026 0.00024317335 0.00018747898 0.00016772843 -408.68795 0 1117609 -408.68795 -408.68795 1.7218896e-06 1.6805943e-05 6.7387849e-06 -1.8379059e-05 -408.68795 0 Loop time of 1.46871 on 1 procs for 619 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 = -408.687352537 -408.687948464 -408.687948464 Force two-norm initial, final = 0.391486 2.48556e-08 Force max component initial, final = 0.288883 1.57219e-08 Final line search alpha, max atom move = 1 1.57219e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 85.78 Neigh | 0.072774 | 0.072774 | 0.072774 | 0.0 | 4.95 Comm | 0.036198 | 0.036198 | 0.036198 | 0.0 | 2.46 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.09907 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1117609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117609 -408.69652 -408.69652 -30.15315 171.29635 -161.25257 -100.50322 -408.69652 0 1117700 -408.69659 -408.69659 -1.382587 -2.1767207 -0.85493663 -1.1161036 -408.69659 0 1117800 -408.69659 -408.69659 0.00148235 -0.012479739 0.0024217375 0.014505052 -408.69659 0 1117830 -408.69659 -408.69659 0.00057012204 0.00023211034 -0.0032787574 0.0047570131 -408.69659 0 Loop time of 0.514164 on 1 procs for 221 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 = -408.69652192 -408.696593026 -408.696593026 Force two-norm initial, final = 0.220411 2.10466e-05 Force max component initial, final = 0.146506 4.06869e-06 Final line search alpha, max atom move = 1 4.06869e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44931 | 0.44931 | 0.44931 | 0.0 | 87.39 Neigh | 0.0051572 | 0.0051572 | 0.0051572 | 0.0 | 1.00 Comm | 0.0070865 | 0.0070865 | 0.0070865 | 0.0 | 1.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.04 Other | | 0.05237 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1117830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117830 -408.67985 -408.67985 63.471843 116.4608 -112.84097 186.7957 -408.67985 0 1117900 -408.68001 -408.68001 1.0675767 -6.0306285 12.643166 -3.4098074 -408.68001 0 1118000 -408.68001 -408.68001 1.4898414 0.93900211 0.99293262 2.5375896 -408.68001 0 1118100 -408.68001 -408.68001 0.3904365 0.41950729 0.80026645 -0.048464237 -408.68001 0 1118200 -408.68001 -408.68001 -0.040178454 -0.058175048 -0.037777797 -0.024582518 -408.68001 0 1118300 -408.68001 -408.68001 -0.0054114013 -0.0058241468 -0.0057322467 -0.0046778105 -408.68001 0 1118400 -408.68001 -408.68001 0.00034233784 0.00038987457 0.00035292184 0.00028421712 -408.68001 0 1118500 -408.68001 -408.68001 -5.1319333e-06 -9.038978e-06 -5.9695444e-06 -3.8727747e-07 -408.68001 0 1118561 -408.68001 -408.68001 8.194702e-09 -1.1232509e-07 8.8490423e-08 4.8418769e-08 -408.68001 0 Loop time of 1.46798 on 1 procs for 731 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 = -408.679845996 -408.680014894 -408.680014894 Force two-norm initial, final = 0.217197 1.51533e-10 Force max component initial, final = 0.159759 9.60657e-11 Final line search alpha, max atom move = 1 9.60657e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3021 | 1.3021 | 1.3021 | 0.0 | 88.70 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 2.06 Comm | 0.033941 | 0.033941 | 0.033941 | 0.0 | 2.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1007 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1118561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118561 -408.63866 -408.63866 151.44409 42.104594 -60.498003 472.72567 -408.63866 0 1118600 -408.63965 -408.63965 39.937426 -2.4119736 23.504815 98.719436 -408.63965 0 1118700 -408.6397 -408.6397 0.47977291 1.9602377 1.5213617 -2.0422807 -408.6397 0 1118800 -408.6397 -408.6397 0.64700977 0.037830186 0.12192457 1.7812746 -408.6397 0 1118900 -408.6397 -408.6397 0.25968148 0.33711329 0.49283389 -0.050902738 -408.6397 0 1119000 -408.6397 -408.6397 0.0007137149 0.0087993849 -0.0020202381 -0.004638002 -408.6397 0 1119100 -408.6397 -408.6397 2.4048569e-05 -2.113083e-05 3.4148871e-05 5.9127667e-05 -408.6397 0 1119200 -408.6397 -408.6397 1.1995663e-05 1.6873564e-05 3.8767104e-06 1.5236716e-05 -408.6397 0 1119208 -408.6397 -408.6397 1.2684822e-06 -1.088743e-05 5.6560925e-06 9.036784e-06 -408.6397 0 Loop time of 0.8424 on 1 procs for 647 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 = -408.638663131 -408.63969708 -408.63969708 Force two-norm initial, final = 0.428175 1.55003e-08 Force max component initial, final = 0.404323 9.31361e-09 Final line search alpha, max atom move = 1 9.31361e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7241 | 0.7241 | 0.7241 | 0.0 | 85.96 Neigh | 0.028018 | 0.028018 | 0.028018 | 0.0 | 3.33 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 2.70 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06674 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 1119208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119208 -408.57625 -408.57625 233.81068 -22.491283 -6.9544236 730.87773 -408.57625 0 1119300 -408.57865 -408.57865 0.81746593 -1.1364917 1.2527775 2.3361121 -408.57865 0 1119400 -408.57866 -408.57866 -0.033052545 -0.15707369 -0.42570915 0.4836252 -408.57866 0 1119500 -408.57866 -408.57866 0.027658381 0.36703394 -0.15942883 -0.12462997 -408.57866 0 1119600 -408.57866 -408.57866 -0.0061480428 -0.059717294 0.061293983 -0.020020818 -408.57866 0 1119664 -408.57866 -408.57866 -0.0003551103 0.00015557431 -0.0030995518 0.0018786466 -408.57866 0 Loop time of 0.902711 on 1 procs for 456 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 = -408.576246874 -408.578657188 -408.578657188 Force two-norm initial, final = 0.654886 3.4793e-06 Force max component initial, final = 0.625194 2.65189e-06 Final line search alpha, max atom move = 1 2.65189e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7362 | 0.7362 | 0.7362 | 0.0 | 81.55 Neigh | 0.047533 | 0.047533 | 0.047533 | 0.0 | 5.27 Comm | 0.06067 | 0.06067 | 0.06067 | 0.0 | 6.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.05776 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 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 : 1119664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119664 -408.49893 -408.49893 298.00881 -79.202454 37.982938 935.24595 -408.49893 0 1119700 -408.50244 -408.50244 -38.962132 -5.0717738 -6.2383076 -105.57631 -408.50244 0 1119775 -408.50269 -408.50269 -6.0721236 2.570574 -1.1518616 -19.635083 -408.50269 0 Loop time of 0.188657 on 1 procs for 111 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.498934059 -408.502687283 -408.502687283 Force two-norm initial, final = 0.839879 0.0181713 Force max component initial, final = 0.800159 0.0167958 Final line search alpha, max atom move = 3.05176e-05 5.12566e-07 Iterations, force evaluations = 111 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13346 | 0.13346 | 0.13346 | 0.0 | 70.74 Neigh | 0.035455 | 0.035455 | 0.035455 | 0.0 | 18.79 Comm | 0.0066082 | 0.0066082 | 0.0066082 | 0.0 | 3.50 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.01 Modify | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.07 Other | | 0.01298 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 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 : 1119775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119775 -408.41432 -408.41432 328.74766 -114.99421 72.510872 1028.7263 -408.41432 0 1119800 -408.41865 -408.41865 -116.0235 -117.39825 -11.190497 -219.48177 -408.41865 0 1119900 -408.4192 -408.4192 12.787164 1.8751547 9.8880495 26.598289 -408.4192 0 1120000 -408.41922 -408.41922 -1.1576149 -0.8225878 -1.4065849 -1.2436719 -408.41922 0 1120100 -408.41923 -408.41923 -0.33565249 -0.40052544 -0.3765641 -0.22986794 -408.41923 0 1120134 -408.41923 -408.41923 -0.0036708009 0.014728881 0.0093108384 -0.035052122 -408.41923 0 Loop time of 0.53989 on 1 procs for 359 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 = -408.414321641 -408.419226139 -408.419226139 Force two-norm initial, final = 0.928065 4.10908e-05 Force max component initial, final = 0.880354 2.99914e-05 Final line search alpha, max atom move = 1 2.99914e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43357 | 0.43357 | 0.43357 | 0.0 | 80.31 Neigh | 0.056493 | 0.056493 | 0.056493 | 0.0 | 10.46 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 2.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.07 Other | | 0.03443 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 1120134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120134 -408.33041 -408.33041 340.16714 -148.33418 90.6431 1078.1925 -408.33041 0 1120200 -408.33524 -408.33524 4.9847361 3.1072769 1.4658853 10.381046 -408.33524 0 1120300 -408.33531 -408.33531 5.0525785 5.0742408 2.7944709 7.2890239 -408.33531 0 1120400 -408.33531 -408.33531 -0.0045327197 -0.33071186 -0.074262975 0.39137667 -408.33531 0 1120500 -408.33531 -408.33531 -0.0018480793 0.29899068 -0.27910428 -0.025430634 -408.33531 0 1120600 -408.33531 -408.33531 0.018175284 0.0038559129 0.027120006 0.023549935 -408.33531 0 1120700 -408.33531 -408.33531 -0.0012499979 -0.0014483235 -0.0012082812 -0.0010933889 -408.33531 0 1120800 -408.33531 -408.33531 1.9089494e-06 3.0333127e-06 1.9899345e-06 7.0360103e-07 -408.33531 0 1120900 -408.33531 -408.33531 -3.7212976e-07 -4.7618828e-07 -3.7441211e-07 -2.6578888e-07 -408.33531 0 1120943 -408.33531 -408.33531 1.9961296e-09 1.3878184e-08 -4.5590464e-08 3.7700669e-08 -408.33531 0 Loop time of 1.33214 on 1 procs for 809 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 = -408.330414293 -408.335310986 -408.335310986 Force two-norm initial, final = 0.975303 5.26735e-11 Force max component initial, final = 0.922941 3.90351e-11 Final line search alpha, max atom move = 1 3.90351e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1443 | 1.1443 | 1.1443 | 0.0 | 85.90 Neigh | 0.050149 | 0.050149 | 0.050149 | 0.0 | 3.76 Comm | 0.027624 | 0.027624 | 0.027624 | 0.0 | 2.07 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.109 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1120943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120943 -408.25057 -408.25057 330.28625 -157.25419 98.975669 1049.1373 -408.25057 0 1121000 -408.25497 -408.25497 -9.1279737 23.58541 -36.264054 -14.705277 -408.25497 0 1121100 -408.25513 -408.25513 -1.5639154 -2.6043663 -1.3037916 -0.78358838 -408.25513 0 1121200 -408.25513 -408.25513 0.0033571886 -0.26486387 0.023566468 0.25136896 -408.25513 0 1121300 -408.25513 -408.25513 -0.0001772086 -0.0011721188 -0.0058134233 0.0064539163 -408.25513 0 1121400 -408.25513 -408.25513 6.0415723e-07 5.7336948e-07 4.9746092e-07 7.4164129e-07 -408.25513 0 1121482 -408.25513 -408.25513 -1.1414558e-08 -1.0712517e-08 -1.9310106e-08 -4.2210516e-09 -408.25513 0 Loop time of 0.867151 on 1 procs for 539 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 = -408.250565568 -408.255131575 -408.255131575 Force two-norm initial, final = 0.950666 1.95376e-11 Force max component initial, final = 0.898336 1.65384e-11 Final line search alpha, max atom move = 1 1.65384e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70651 | 0.70651 | 0.70651 | 0.0 | 81.47 Neigh | 0.073175 | 0.073175 | 0.073175 | 0.0 | 8.44 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 2.16 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.06 Other | | 0.0681 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1121482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121482 -408.17828 -408.17828 305.16116 -150.28018 98.052396 967.71126 -408.17828 0 1121498 -408.18153 -408.18153 -298.82444 -521.46294 -230.33524 -144.67513 -408.18153 0 Loop time of 0.045877 on 1 procs for 16 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.178276029 -408.181527372 -408.181527372 Force two-norm initial, final = 0.877536 0.50542 Force max component initial, final = 0.828862 0.446833 Final line search alpha, max atom move = 3.28084e-08 1.46599e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037152 | 0.037152 | 0.037152 | 0.0 | 80.98 Neigh | 0.0038395 | 0.0038395 | 0.0038395 | 0.0 | 8.37 Comm | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.08 Other | | 0.003474 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121498 -408.11321 -408.11321 -23.740985 -664.32565 -138.28895 731.39165 -408.11321 0 1121500 -408.11364 -408.11364 -459.29291 -307.14682 -611.55573 -459.17619 -408.11364 0 1121600 -408.11841 -408.11841 -6.0482634 -22.66762 28.308751 -23.785922 -408.11841 0 1121700 -408.11849 -408.11849 -6.6707402 -11.501939 1.2503458 -9.7606279 -408.11849 0 1121800 -408.11849 -408.11849 -0.57325319 -0.57389404 -0.37769358 -0.76817194 -408.11849 0 1121900 -408.11849 -408.11849 -0.022955109 -0.012073175 -0.0071165587 -0.049675594 -408.11849 0 1121984 -408.11849 -408.11849 -0.00037338657 -0.0023326122 0.00089173917 0.00032071336 -408.11849 0 Loop time of 0.687958 on 1 procs for 486 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.113206169 -408.118493404 -408.118493404 Force two-norm initial, final = 0.889725 2.65116e-06 Force max component initial, final = 0.626751 1.99976e-06 Final line search alpha, max atom move = 1 1.99976e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54695 | 0.54695 | 0.54695 | 0.0 | 79.50 Neigh | 0.042647 | 0.042647 | 0.042647 | 0.0 | 6.20 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 2.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.07936 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 76 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121984 -408.06442 -408.06442 221.59972 -114.36714 76.576297 702.59001 -408.06442 0 1122000 -408.0661 -408.0661 105.58795 154.84403 171.82096 -9.9011455 -408.0661 0 1122100 -408.06642 -408.06642 -22.026269 -18.331715 -36.975445 -10.771646 -408.06642 0 1122200 -408.06644 -408.06644 2.05297 0.67418791 3.0101757 2.4745465 -408.06644 0 1122300 -408.06644 -408.06644 -0.044438172 -0.36040401 -1.1653669 1.3924564 -408.06644 0 1122400 -408.06644 -408.06644 -0.0029818158 -0.01267331 0.019240872 -0.015513009 -408.06644 0 1122500 -408.06644 -408.06644 0.0004538622 0.0014654198 0.00015977874 -0.00026361199 -408.06644 0 1122600 -408.06644 -408.06644 1.8754245e-07 -1.2594778e-07 -1.0074421e-06 1.6960173e-06 -408.06644 0 1122700 -408.06644 -408.06644 -1.7136137e-08 -9.4248945e-09 2.4047816e-08 -6.6031333e-08 -408.06644 0 1122772 -408.06644 -408.06644 -9.700263e-09 -3.1363583e-09 -1.2521339e-08 -1.3443092e-08 -408.06644 0 Loop time of 1.56818 on 1 procs for 788 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 = -408.06442054 -408.066435849 -408.066435849 Force two-norm initial, final = 0.637648 1.6539e-11 Force max component initial, final = 0.602108 1.15197e-11 Final line search alpha, max atom move = 1 1.15197e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 85.45 Neigh | 0.099456 | 0.099456 | 0.099456 | 0.0 | 6.34 Comm | 0.029328 | 0.029328 | 0.029328 | 0.0 | 1.87 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.0983 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1122772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122772 -408.02539 -408.02539 170.06266 -91.430448 60.222633 541.39579 -408.02539 0 1122800 -408.02649 -408.02649 -27.916077 6.086538 -80.068865 -9.765905 -408.02649 0 1122900 -408.02659 -408.02659 4.95303 4.3088989 3.4492814 7.1009096 -408.02659 0 1123000 -408.02659 -408.02659 -1.1681345 0.47867064 -1.387689 -2.5953851 -408.02659 0 1123100 -408.02659 -408.02659 -0.41577834 -1.4220002 -0.3104571 0.48512227 -408.02659 0 1123200 -408.02659 -408.02659 -0.090374564 -0.10397492 -0.076684648 -0.090464119 -408.02659 0 1123300 -408.02659 -408.02659 -0.00033601645 0.0027000179 0.0002479919 -0.0039560592 -408.02659 0 1123400 -408.02659 -408.02659 1.2674324e-05 1.340164e-05 2.2146134e-05 2.4751993e-06 -408.02659 0 1123493 -408.02659 -408.02659 1.7769524e-09 -7.1893547e-08 8.502612e-08 -7.8017159e-09 -408.02659 0 Loop time of 1.81994 on 1 procs for 721 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 = -408.025394046 -408.026593768 -408.026593768 Force two-norm initial, final = 0.491731 1.67552e-10 Force max component initial, final = 0.464069 7.28923e-11 Final line search alpha, max atom move = 1 7.28923e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 79.91 Neigh | 0.087125 | 0.087125 | 0.087125 | 0.0 | 4.79 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 5.63 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Other | | 0.175 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1123493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123493 -407.99829 -407.99829 119.30875 -61.163268 46.327519 372.762 -407.99829 0 1123500 -407.99867 -407.99867 31.583006 30.994305 46.485168 17.269547 -407.99867 0 1123600 -407.99886 -407.99886 1.6360175 0.48700819 1.8463097 2.5747347 -407.99886 0 1123700 -407.99886 -407.99886 0.28341222 0.16433323 0.36994468 0.31595877 -407.99886 0 1123800 -407.99886 -407.99886 0.11422595 -0.063926941 0.28369819 0.12290661 -407.99886 0 1123900 -407.99886 -407.99886 0.046892374 0.17293323 0.02675849 -0.059014599 -407.99886 0 1124000 -407.99886 -407.99886 1.5197439e-05 0.00012846826 -0.00021847491 0.00013559897 -407.99886 0 1124100 -407.99886 -407.99886 -4.6982068e-06 -5.9282756e-06 -6.0414982e-06 -2.1248468e-06 -407.99886 0 1124200 -407.99886 -407.99886 2.133622e-08 3.421728e-08 9.2918073e-09 2.0499572e-08 -407.99886 0 1124272 -407.99886 -407.99886 -2.9136187e-09 -3.1064532e-10 -5.8175673e-09 -2.6126433e-09 -407.99886 0 Loop time of 1.75168 on 1 procs for 779 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 = -407.99828859 -407.998860355 -407.998860355 Force two-norm initial, final = 0.3387 5.74623e-12 Force max component initial, final = 0.319576 4.98801e-12 Final line search alpha, max atom move = 1 4.98801e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 82.61 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 1.82 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 1.43 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.2467 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 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 : 1124272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124272 -407.98404 -407.98404 62.576081 -33.196968 22.27352 198.65169 -407.98404 0 1124300 -407.98419 -407.98419 30.131557 46.686307 47.747469 -4.0391055 -407.98419 0 1124400 -407.98421 -407.98421 0.75353906 1.8282959 0.50613576 -0.073814484 -407.98421 0 1124500 -407.98421 -407.98421 0.4272989 -0.32785707 0.91176852 0.69798526 -407.98421 0 1124560 -407.98421 -407.98421 0.039287825 0.030664417 -0.0022225264 0.089421585 -407.98421 0 Loop time of 0.370139 on 1 procs for 288 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 = -407.984044366 -407.98420778 -407.98420778 Force two-norm initial, final = 0.180304 9.18889e-05 Force max component initial, final = 0.170329 7.6671e-05 Final line search alpha, max atom move = 1 7.6671e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31568 | 0.31568 | 0.31568 | 0.0 | 85.29 Neigh | 0.01089 | 0.01089 | 0.01089 | 0.0 | 2.94 Comm | 0.010547 | 0.010547 | 0.010547 | 0.0 | 2.85 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.08 Other | | 0.03266 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1124560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124560 -407.98194 -407.98194 10.626215 -1.0899027 4.4782812 28.490266 -407.98194 0 1124600 -407.98194 -407.98194 1.3235688 2.5858875 0.54563806 0.8391808 -407.98194 0 1124700 -407.98194 -407.98194 -0.00035596392 0.0055173738 -0.0028755547 -0.0037097109 -407.98194 0 1124800 -407.98194 -407.98194 -0.00066608746 -0.0016968945 -0.0001458472 -0.00015552072 -407.98194 0 1124900 -407.98194 -407.98194 2.150749e-05 4.0120951e-07 2.4079025e-05 4.0042235e-05 -407.98194 0 1125000 -407.98194 -407.98194 3.1199233e-08 -5.3562414e-08 1.4025767e-07 6.902445e-09 -407.98194 0 1125012 -407.98194 -407.98194 3.5262825e-08 1.372727e-08 7.686123e-08 1.5199976e-08 -407.98194 0 Loop time of 0.627924 on 1 procs for 452 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 = -407.98193729 -407.981940304 -407.981940304 Force two-norm initial, final = 0.0255288 7.25688e-11 Force max component initial, final = 0.0244299 6.59076e-11 Final line search alpha, max atom move = 1 6.59076e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55906 | 0.55906 | 0.55906 | 0.0 | 89.03 Neigh | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.15 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 2.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.05182 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1125012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125012 -407.99336 -407.99336 -49.312828 25.363089 -16.910744 -156.39083 -407.99336 0 1125100 -407.99345 -407.99345 1.4756177 0.61455352 0.56752535 3.2447741 -407.99345 0 1125200 -407.99345 -407.99345 0.028485886 0.044331937 0.020515924 0.020609798 -407.99345 0 1125228 -407.99345 -407.99345 -0.0082684936 0.0062767529 -0.0025843495 -0.028497884 -407.99345 0 Loop time of 0.274453 on 1 procs for 216 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 = -407.993356699 -407.993452128 -407.993452128 Force two-norm initial, final = 0.141226 3.71157e-05 Force max component initial, final = 0.134104 2.4437e-05 Final line search alpha, max atom move = 1 2.4437e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2291 | 0.2291 | 0.2291 | 0.0 | 83.48 Neigh | 0.013633 | 0.013633 | 0.013633 | 0.0 | 4.97 Comm | 0.0081589 | 0.0081589 | 0.0081589 | 0.0 | 2.97 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.08 Other | | 0.02329 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1125228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125228 -408.01688 -408.01688 -99.187484 53.544317 -38.392536 -312.71423 -408.01688 0 1125300 -408.0173 -408.0173 1.2016174 1.2834397 1.3688828 0.95252982 -408.0173 0 1125400 -408.0173 -408.0173 0.028335668 -1.0923465 0.14206495 1.0352886 -408.0173 0 1125500 -408.0173 -408.0173 0.19594168 0.032216116 -0.011226569 0.5668355 -408.0173 0 1125600 -408.0173 -408.0173 -0.016856489 -0.012555611 -0.013248054 -0.024765803 -408.0173 0 1125606 -408.0173 -408.0173 -0.012943805 -0.021957062 -0.030949816 0.014075464 -408.0173 0 Loop time of 0.599133 on 1 procs for 378 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.016883259 -408.017303124 -408.017303124 Force two-norm initial, final = 0.284338 4.49218e-05 Force max component initial, final = 0.268135 2.65355e-05 Final line search alpha, max atom move = 1 2.65355e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50033 | 0.50033 | 0.50033 | 0.0 | 83.51 Neigh | 0.025048 | 0.025048 | 0.025048 | 0.0 | 4.18 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 2.48 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.07 Other | | 0.05841 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1125606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125606 -408.0532 -408.0532 -151.98827 73.794342 -55.100393 -474.65876 -408.0532 0 1125700 -408.05417 -408.05417 -10.558874 -8.2987321 -5.5346459 -17.843243 -408.05417 0 1125800 -408.05418 -408.05418 -0.70141977 1.1324362 -0.98169945 -2.2549961 -408.05418 0 1125900 -408.05418 -408.05418 -0.51123821 -0.66602696 -0.022054722 -0.84563296 -408.05418 0 1126000 -408.05418 -408.05418 0.17925541 -0.71652134 0.72796525 0.52632232 -408.05418 0 1126100 -408.05418 -408.05418 0.035559205 -0.040380969 0.12368509 0.02337349 -408.05418 0 1126200 -408.05418 -408.05418 0.047257445 0.053470432 0.072606859 0.015695044 -408.05418 0 1126300 -408.05418 -408.05418 0.011028084 0.016960678 0.0031215975 0.013001977 -408.05418 0 1126400 -408.05418 -408.05418 3.4063346e-05 3.8664245e-05 3.1450081e-05 3.2075712e-05 -408.05418 0 1126500 -408.05418 -408.05418 7.2552658e-08 5.4149613e-07 2.1434516e-07 -5.3818331e-07 -408.05418 0 1126538 -408.05418 -408.05418 6.9689705e-09 1.4563013e-09 1.7639884e-08 1.8107264e-09 -408.05418 0 Loop time of 1.37673 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 = -408.053203477 -408.054177508 -408.054177508 Force two-norm initial, final = 0.430195 4.89109e-11 Force max component initial, final = 0.406951 1.51216e-11 Final line search alpha, max atom move = 1 1.51216e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 87.29 Neigh | 0.03085 | 0.03085 | 0.03085 | 0.0 | 2.24 Comm | 0.035518 | 0.035518 | 0.035518 | 0.0 | 2.58 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.07 Other | | 0.1075 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1126538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126538 -408.10096 -408.10096 -194.93095 102.23112 -68.59295 -618.43102 -408.10096 0 1126600 -408.10262 -408.10262 6.7563734 9.547759 7.9830237 2.7383375 -408.10262 0 1126700 -408.10265 -408.10265 5.0229258 6.4262532 2.0317039 6.6108203 -408.10265 0 1126800 -408.10265 -408.10265 0.23561988 0.25658089 0.49385462 -0.043575876 -408.10265 0 1126900 -408.10265 -408.10265 4.5060094e-05 0.00027643392 0.0036404985 -0.0037817522 -408.10265 0 1127000 -408.10265 -408.10265 9.9089068e-07 1.5189119e-07 -2.3401876e-06 5.1609685e-06 -408.10265 0 1127100 -408.10265 -408.10265 9.2049351e-09 1.3251672e-09 1.2633938e-08 1.36557e-08 -408.10265 0 1127162 -408.10265 -408.10265 1.8775925e-09 3.5692492e-09 2.3868292e-09 -3.2330095e-10 -408.10265 0 Loop time of 1.05849 on 1 procs for 624 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 = -408.100962578 -408.102652824 -408.102652824 Force two-norm initial, final = 0.561325 4.93493e-12 Force max component initial, final = 0.53013 3.05867e-12 Final line search alpha, max atom move = 1 3.05867e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84906 | 0.84906 | 0.84906 | 0.0 | 80.21 Neigh | 0.0954 | 0.0954 | 0.0954 | 0.0 | 9.01 Comm | 0.024424 | 0.024424 | 0.024424 | 0.0 | 2.31 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.0888 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1127162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127162 -408.16032 -408.16032 -238.1888 114.30137 -78.119105 -750.74865 -408.16032 0 1127200 -408.16308 -408.16308 -5.1434211 -38.921787 -14.708786 38.20031 -408.16308 0 1127300 -408.16323 -408.16323 10.98835 10.665463 8.6675014 13.632087 -408.16323 0 1127400 -408.16324 -408.16324 0.19966335 0.40004304 0.17859385 0.020353172 -408.16324 0 1127500 -408.16324 -408.16324 0.15705759 0.43437638 0.12044609 -0.083649707 -408.16324 0 1127600 -408.16324 -408.16324 -0.00066281048 -0.0010016955 -0.002083969 0.001097233 -408.16324 0 1127700 -408.16324 -408.16324 6.3029267e-05 6.8256013e-05 8.6626409e-05 3.4205378e-05 -408.16324 0 1127800 -408.16324 -408.16324 -1.5704266e-06 -2.9128251e-06 -5.162454e-07 -1.2822092e-06 -408.16324 0 1127900 -408.16324 -408.16324 5.8598972e-09 -2.6505008e-08 2.9834962e-08 1.4249738e-08 -408.16324 0 1127937 -408.16324 -408.16324 -2.3429632e-09 4.6495372e-10 -2.536705e-09 -4.9571383e-09 -408.16324 0 Loop time of 1.10598 on 1 procs for 775 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 = -408.160315279 -408.163241231 -408.163241231 Force two-norm initial, final = 0.679928 6.10395e-12 Force max component initial, final = 0.643422 4.24883e-12 Final line search alpha, max atom move = 1 4.24883e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93499 | 0.93499 | 0.93499 | 0.0 | 84.54 Neigh | 0.05528 | 0.05528 | 0.05528 | 0.0 | 5.00 Comm | 0.030308 | 0.030308 | 0.030308 | 0.0 | 2.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.08 Other | | 0.08439 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1127937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127937 -408.22975 -408.22975 -269.89807 133.73761 -86.049698 -857.38212 -408.22975 0 1128000 -408.23295 -408.23295 -15.442331 -12.087289 -33.157677 -1.0820263 -408.23295 0 1128100 -408.23311 -408.23311 -7.5650787 -2.0969078 -2.8381111 -17.760217 -408.23311 0 1128200 -408.23311 -408.23311 -0.10310066 -0.13821311 -0.58958684 0.41849798 -408.23311 0 1128300 -408.23311 -408.23311 0.029938126 0.025365496 -0.030798992 0.095247873 -408.23311 0 1128314 -408.23311 -408.23311 0.036077373 0.065075409 -0.067477684 0.1106344 -408.23311 0 Loop time of 0.516191 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 = -408.229745896 -408.233114971 -408.233114971 Force two-norm initial, final = 0.777091 0.000127341 Force max component initial, final = 0.734628 9.48053e-05 Final line search alpha, max atom move = 1 9.48053e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41991 | 0.41991 | 0.41991 | 0.0 | 81.35 Neigh | 0.038591 | 0.038591 | 0.038591 | 0.0 | 7.48 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.08 Other | | 0.04173 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 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 : 1128314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128314 -408.30761 -408.30761 -299.19821 134.92062 -92.522204 -939.99304 -408.30761 0 1128400 -408.31165 -408.31165 -12.713394 -2.1721631 -27.355623 -8.6123957 -408.31165 0 1128500 -408.31172 -408.31172 1.700693 3.1172834 2.082588 -0.097792321 -408.31172 0 1128600 -408.31172 -408.31172 -0.040563846 -0.24309864 -0.0899796 0.2113867 -408.31172 0 1128700 -408.31172 -408.31172 -0.0025071429 -0.0034868962 -0.0029968326 -0.0010376998 -408.31172 0 1128737 -408.31172 -408.31172 0.00061106669 -0.00011585437 0.0012856057 0.00066344872 -408.31172 0 Loop time of 0.865282 on 1 procs for 423 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 = -408.307609229 -408.311718655 -408.311718655 Force two-norm initial, final = 0.850668 1.36961e-06 Force max component initial, final = 0.805189 1.10098e-06 Final line search alpha, max atom move = 1 1.10098e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69435 | 0.69435 | 0.69435 | 0.0 | 80.25 Neigh | 0.071103 | 0.071103 | 0.071103 | 0.0 | 8.22 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 2.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.06 Other | | 0.08175 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1128737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128737 -408.39051 -408.39051 -310.92527 132.46173 -87.146864 -978.09069 -408.39051 0 1128800 -408.39498 -408.39498 0.7515819 -17.251521 13.717673 5.7885938 -408.39498 0 1128900 -408.39503 -408.39503 1.1338532 -1.4570683 3.9621312 0.89649678 -408.39503 0 1129000 -408.39503 -408.39503 -3.1851235 -6.0230387 -3.3018001 -0.23053185 -408.39503 0 1129100 -408.39504 -408.39504 -0.1124612 -0.75877872 -0.076245946 0.49764106 -408.39504 0 1129200 -408.39504 -408.39504 -0.014407191 -0.010435827 -0.08205373 0.049267984 -408.39504 0 1129300 -408.39504 -408.39504 0.0001179259 1.8590179e-05 0.00010607122 0.00022911631 -408.39504 0 1129369 -408.39504 -408.39504 6.9897893e-06 3.6102434e-05 0.0001438938 -0.00015902686 -408.39504 0 Loop time of 0.882892 on 1 procs for 632 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 = -408.390508044 -408.395035137 -408.395035137 Force two-norm initial, final = 0.884067 1.90989e-07 Force max component initial, final = 0.837575 1.36203e-07 Final line search alpha, max atom move = 1 1.36203e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72661 | 0.72661 | 0.72661 | 0.0 | 82.30 Neigh | 0.050323 | 0.050323 | 0.050323 | 0.0 | 5.70 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 2.85 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.08 Other | | 0.07997 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129369 -408.4746 -408.4746 -309.69317 113.73223 -75.94211 -966.86964 -408.4746 0 1129400 -408.47881 -408.47881 -32.27615 -18.876711 -13.494808 -64.456933 -408.47881 0 1129500 -408.47908 -408.47908 -0.49482881 -1.7247803 -0.92190769 1.1622016 -408.47908 0 1129600 -408.47908 -408.47908 0.30860953 0.3781786 0.35452228 0.19312771 -408.47908 0 1129700 -408.47908 -408.47908 0.0064966593 -0.028569587 0.013818062 0.034241502 -408.47908 0 1129733 -408.47908 -408.47908 0.0040115104 0.011457037 -0.00091447551 0.00149197 -408.47908 0 Loop time of 0.705987 on 1 procs for 364 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.474598515 -408.479080293 -408.479080293 Force two-norm initial, final = 0.87188 1.09226e-05 Force max component initial, final = 0.827718 9.80305e-06 Final line search alpha, max atom move = 1 9.80305e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54663 | 0.54663 | 0.54663 | 0.0 | 77.43 Neigh | 0.077058 | 0.077058 | 0.077058 | 0.0 | 10.91 Comm | 0.027483 | 0.027483 | 0.027483 | 0.0 | 3.89 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.05432 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1129733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129733 -408.55332 -408.55332 -283.56238 81.819773 -46.357413 -886.1495 -408.55332 0 1129800 -408.55708 -408.55708 -36.325937 -23.641521 -7.4142821 -77.922009 -408.55708 0 1129900 -408.55715 -408.55715 3.984373 4.5253764 5.3431117 2.0846307 -408.55715 0 1130000 -408.55715 -408.55715 0.14177822 0.15309891 0.14187348 0.13036229 -408.55715 0 1130100 -408.55715 -408.55715 0.0031035654 0.0058551129 0.0065425793 -0.0030869961 -408.55715 0 1130200 -408.55715 -408.55715 3.6854783e-06 3.7791694e-06 4.2078319e-06 3.0694337e-06 -408.55715 0 1130300 -408.55715 -408.55715 3.1300249e-09 1.2150636e-09 9.3823946e-09 -1.2073835e-09 -408.55715 0 1130400 -408.55715 -408.55715 -4.8434666e-09 7.0924701e-09 -9.0737392e-09 -1.2549131e-08 -408.55715 0 1130414 -408.55715 -408.55715 -1.2300819e-08 -5.2888126e-09 -1.3684824e-08 -1.7928821e-08 -408.55715 0 Loop time of 1.09322 on 1 procs for 681 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 = -408.553323924 -408.557146601 -408.557146601 Force two-norm initial, final = 0.796644 2.02708e-11 Force max component initial, final = 0.758397 1.53469e-11 Final line search alpha, max atom move = 1 1.53469e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92302 | 0.92302 | 0.92302 | 0.0 | 84.43 Neigh | 0.057103 | 0.057103 | 0.057103 | 0.0 | 5.22 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 2.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.06 Other | | 0.08637 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1130414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130414 -408.62014 -408.62014 -237.29853 34.114285 -8.0055353 -738.00435 -408.62014 0 1130500 -408.62337 -408.62337 10.538796 21.979293 6.3818217 3.2552743 -408.62337 0 1130600 -408.62339 -408.62339 -0.18501545 -0.0015705789 -0.12409473 -0.42938104 -408.62339 0 1130700 -408.62339 -408.62339 -0.160738 -0.39235347 0.16382826 -0.25368878 -408.62339 0 1130800 -408.62339 -408.62339 0.01595585 0.084947837 0.10815332 -0.14523361 -408.62339 0 1130900 -408.62339 -408.62339 1.0310668e-05 0.00010662791 -5.8893795e-05 -1.6802109e-05 -408.62339 0 1131000 -408.62339 -408.62339 3.7644066e-09 -4.6019358e-10 -7.2370871e-10 1.2477122e-08 -408.62339 0 1131027 -408.62339 -408.62339 2.6767482e-08 1.8355504e-08 2.4557782e-08 3.7389159e-08 -408.62339 0 Loop time of 1.53583 on 1 procs for 613 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 = -408.620138279 -408.623393736 -408.623393736 Force two-norm initial, final = 0.661224 4.26266e-11 Force max component initial, final = 0.63145 3.19963e-11 Final line search alpha, max atom move = 1 3.19963e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 80.57 Neigh | 0.1356 | 0.1356 | 0.1356 | 0.0 | 8.83 Comm | 0.055417 | 0.055417 | 0.055417 | 0.0 | 3.61 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.1067 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1131027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131027 -408.66881 -408.66881 -169.53073 -26.099387 40.844904 -523.33771 -408.66881 0 1131100 -408.67013 -408.67013 -26.300095 -13.96666 -50.486155 -14.44747 -408.67013 0 1131200 -408.67015 -408.67015 3.0267348 2.0354292 1.83355 5.2112253 -408.67015 0 1131300 -408.67015 -408.67015 0.21342904 0.63608192 -1.9568133 1.9610185 -408.67015 0 1131400 -408.67015 -408.67015 0.88223604 2.1898607 -1.0233729 1.4802202 -408.67015 0 1131500 -408.67015 -408.67015 0.0032447706 0.027921116 0.071947605 -0.090134409 -408.67015 0 1131587 -408.67015 -408.67015 0.00012513623 -9.7398153e-05 0.00014151098 0.00033129588 -408.67015 0 Loop time of 1.38652 on 1 procs for 560 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 = -408.668805294 -408.670147244 -408.670147244 Force two-norm initial, final = 0.470538 5.8814e-07 Force max component initial, final = 0.447686 2.8344e-07 Final line search alpha, max atom move = 1 2.8344e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 83.42 Neigh | 0.063676 | 0.063676 | 0.063676 | 0.0 | 4.59 Comm | 0.036335 | 0.036335 | 0.036335 | 0.0 | 2.62 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.04 Other | | 0.1291 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1131587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131587 -408.69243 -408.69243 -82.080765 -87.039678 96.698749 -255.90137 -408.69243 0 1131600 -408.6927 -408.6927 10.712934 21.245271 14.498508 -3.6049769 -408.6927 0 1131700 -408.69276 -408.69276 1.1339673 3.719374 4.1685164 -4.4859884 -408.69276 0 1131800 -408.69276 -408.69276 0.092222427 -0.86253655 0.34379559 0.79540823 -408.69276 0 1131900 -408.69276 -408.69276 -0.15183482 -0.24041726 -0.38314496 0.16805777 -408.69276 0 1131953 -408.69276 -408.69276 0.0001800227 3.5976729e-05 0.00026390606 0.00024018532 -408.69276 0 Loop time of 0.912945 on 1 procs for 366 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 = -408.692431559 -408.6927578 -408.6927578 Force two-norm initial, final = 0.255037 2.83446e-06 Force max component initial, final = 0.218879 5.2044e-07 Final line search alpha, max atom move = 1 5.2044e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76701 | 0.76701 | 0.76701 | 0.0 | 84.01 Neigh | 0.044227 | 0.044227 | 0.044227 | 0.0 | 4.84 Comm | 0.029528 | 0.029528 | 0.029528 | 0.0 | 3.23 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.04 Other | | 0.0717 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1131953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131953 -408.69162 -408.69162 0.48182106 -163.55245 145.85729 19.140616 -408.69162 0 1132000 -408.69164 -408.69164 1.6081431 -0.083751565 3.5035707 1.4046101 -408.69164 0 1132100 -408.69164 -408.69164 0.081657483 0.10606929 -0.47618404 0.6150872 -408.69164 0 1132200 -408.69164 -408.69164 0.014462036 0.12202386 0.03292696 -0.11156471 -408.69164 0 1132229 -408.69164 -408.69164 -0.012533993 0.0084794514 -0.077042509 0.030961077 -408.69164 0 Loop time of 0.645944 on 1 procs for 276 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 = -408.691617151 -408.691637433 -408.691637433 Force two-norm initial, final = 0.188224 7.59111e-05 Force max component initial, final = 0.139881 6.58835e-05 Final line search alpha, max atom move = 1 6.58835e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52709 | 0.52709 | 0.52709 | 0.0 | 81.60 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 2.07 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 3.25 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.04 Other | | 0.08415 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1132229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132229 -408.66637 -408.66637 91.585641 -211.41462 192.75244 293.4191 -408.66637 0 1132300 -408.66679 -408.66679 -1.2627808 4.0346649 -8.3625578 0.53955042 -408.66679 0 1132400 -408.6668 -408.6668 -0.031632739 0.11556605 0.50221436 -0.71267863 -408.6668 0 1132500 -408.6668 -408.6668 0.61348672 0.10477186 0.40013073 1.3355576 -408.6668 0 1132600 -408.6668 -408.6668 0.064216913 0.14302094 0.047528518 0.002101284 -408.6668 0 1132700 -408.6668 -408.6668 -0.017261964 -0.022703646 0.016782833 -0.045865078 -408.6668 0 1132800 -408.6668 -408.6668 -2.2871627e-05 4.7911492e-05 -0.00023014267 0.0001136163 -408.6668 0 1132814 -408.6668 -408.6668 -8.68618e-06 -2.6902386e-05 4.766469e-05 -4.6820844e-05 -408.6668 0 Loop time of 0.812085 on 1 procs for 585 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 = -408.666371834 -408.666795726 -408.666795726 Force two-norm initial, final = 0.358702 7.0567e-08 Force max component initial, final = 0.250952 4.07629e-08 Final line search alpha, max atom move = 1 4.07629e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69835 | 0.69835 | 0.69835 | 0.0 | 86.00 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 2.83 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 2.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.05 Other | | 0.05469 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 1132814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132814 -408.62382 -408.62382 156.34836 -244.59906 219.15082 494.49334 -408.62382 0 1132900 -408.62498 -408.62498 -37.009446 -32.923678 -41.674483 -36.430177 -408.62498 0 1133000 -408.62499 -408.62499 1.0461032 -0.039419231 2.6297362 0.54799264 -408.62499 0 1133100 -408.62499 -408.62499 0.069358205 0.037677383 0.039646297 0.13075093 -408.62499 0 1133200 -408.62499 -408.62499 0.28222589 0.38510492 0.059858099 0.40171464 -408.62499 0 1133300 -408.62499 -408.62499 7.2788314e-06 0.0015969399 -0.0010944523 -0.00048065111 -408.62499 0 1133400 -408.62499 -408.62499 -1.2640199e-05 -5.0815734e-06 -2.2848808e-05 -9.9902156e-06 -408.62499 0 1133500 -408.62499 -408.62499 6.0841017e-08 8.1403311e-08 2.6344197e-07 -1.6232223e-07 -408.62499 0 1133600 -408.62499 -408.62499 9.105061e-09 1.3342532e-08 7.7491136e-09 6.2235374e-09 -408.62499 0 1133678 -408.62499 -408.62499 4.4150582e-09 -2.7938362e-09 9.1786632e-09 6.8603478e-09 -408.62499 0 Loop time of 1.48574 on 1 procs for 864 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 = -408.623823725 -408.624990538 -408.624990538 Force two-norm initial, final = 0.52446 1.07221e-11 Force max component initial, final = 0.422955 7.85054e-12 Final line search alpha, max atom move = 1 7.85054e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 82.67 Neigh | 0.081099 | 0.081099 | 0.081099 | 0.0 | 5.46 Comm | 0.040049 | 0.040049 | 0.040049 | 0.0 | 2.70 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.1354 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1133678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133678 -408.57056 -408.57056 200.67023 -260.21537 233.36772 628.85833 -408.57056 0 1133700 -408.5722 -408.5722 11.150331 9.4164401 39.097826 -15.063273 -408.5722 0 1133800 -408.57238 -408.57238 -3.3078109 -6.1421546 -16.42944 12.648162 -408.57238 0 1133900 -408.57239 -408.57239 -1.5136557 -2.1389543 -1.9456965 -0.45631627 -408.57239 0 1134000 -408.57239 -408.57239 -1.20404 -1.4997633 -0.43795767 -1.6743989 -408.57239 0 1134100 -408.57239 -408.57239 -0.40457141 -0.55308488 -0.057851103 -0.60277825 -408.57239 0 1134200 -408.57239 -408.57239 0.024299243 0.017602917 0.032345946 0.022948866 -408.57239 0 1134300 -408.57239 -408.57239 -0.0024742787 -0.0028772811 -0.0025931109 -0.0019524442 -408.57239 0 1134301 -408.57239 -408.57239 9.7620694e-05 -0.00042455469 -0.00019682225 0.00091423903 -408.57239 0 Loop time of 1.47817 on 1 procs for 623 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.570555212 -408.572388084 -408.572388084 Force two-norm initial, final = 0.637658 9.06713e-07 Force max component initial, final = 0.537948 7.81968e-07 Final line search alpha, max atom move = 1 7.81968e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 84.28 Neigh | 0.068959 | 0.068959 | 0.068959 | 0.0 | 4.67 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 1.50 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.04 Other | | 0.1404 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1134301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134301 -408.61694 -408.61694 -167.42454 -47.633955 60.810878 -515.45054 -408.61694 0 1134328 -408.6183 -408.6183 25.49311 27.054616 38.535136 10.889577 -408.6183 0 Loop time of 0.127281 on 1 procs for 27 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.616939412 -408.618296014 -408.618296014 Force two-norm initial, final = 0.466735 0.0476628 Force max component initial, final = 0.441006 0.0329613 Final line search alpha, max atom move = 2.87516e-06 9.47691e-08 Iterations, force evaluations = 27 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0896 | 0.0896 | 0.0896 | 0.0 | 70.40 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 24.49 Comm | 0.0021589 | 0.0021589 | 0.0021589 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Other | | 0.004299 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1134328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134328 -408.56414 -408.56414 226.70947 -250.55431 291.55167 639.13104 -408.56414 0 1134400 -408.56599 -408.56599 1.7352955 1.9299556 1.4841206 1.7918102 -408.56599 0 1134500 -408.566 -408.566 -0.74223146 -2.1036788 -0.75767735 0.63466175 -408.566 0 1134600 -408.566 -408.566 -0.25295065 -0.074590811 -0.14125909 -0.54300206 -408.566 0 1134700 -408.566 -408.566 -0.034670447 -0.19650149 0.0088200517 0.083670096 -408.566 0 1134800 -408.566 -408.566 -0.031055142 -0.037626337 -0.028100607 -0.02743848 -408.566 0 1134900 -408.566 -408.566 0.00015848669 -0.00022487155 0.00044881689 0.00025151473 -408.566 0 1135000 -408.566 -408.566 6.3473251e-07 3.0809447e-06 1.232447e-06 -2.4091942e-06 -408.566 0 1135077 -408.566 -408.566 -1.0877266e-07 -2.3600649e-07 3.921482e-09 -9.4232967e-08 -408.566 0 Loop time of 1.18411 on 1 procs for 749 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 = -408.564143078 -408.565997212 -408.565997212 Force two-norm initial, final = 0.661487 2.19161e-10 Force max component initial, final = 0.546736 2.0198e-10 Final line search alpha, max atom move = 1 2.0198e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0412 | 1.0412 | 1.0412 | 0.0 | 87.93 Neigh | 0.02781 | 0.02781 | 0.02781 | 0.0 | 2.35 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 2.39 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.08576 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1135077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135077 -408.51156 -408.51156 204.59152 -255.951 233.03558 636.68998 -408.51156 0 1135100 -408.51325 -408.51325 7.5716377 5.0815061 4.1654211 13.467986 -408.51325 0 1135200 -408.5134 -408.5134 -0.089829483 -0.2498565 1.0787679 -1.0983999 -408.5134 0 1135300 -408.5134 -408.5134 -0.29974973 -0.25605105 -0.37130255 -0.27189561 -408.5134 0 1135400 -408.5134 -408.5134 -0.0010196512 -3.1904064e-05 0.0047715538 -0.0077986033 -408.5134 0 1135500 -408.5134 -408.5134 9.147293e-06 -2.7508477e-05 3.3928595e-05 2.1021761e-05 -408.5134 0 1135600 -408.5134 -408.5134 2.698838e-07 3.7457336e-07 1.7922244e-07 2.5585559e-07 -408.5134 0 1135666 -408.5134 -408.5134 2.6388914e-08 2.6739638e-08 3.5835084e-09 4.8843596e-08 -408.5134 0 Loop time of 0.737976 on 1 procs for 589 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 = -408.511560612 -408.513396292 -408.513396292 Force two-norm initial, final = 0.642241 4.8387e-11 Force max component initial, final = 0.544746 4.1785e-11 Final line search alpha, max atom move = 1 4.1785e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62745 | 0.62745 | 0.62745 | 0.0 | 85.02 Neigh | 0.025295 | 0.025295 | 0.025295 | 0.0 | 3.43 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.06267 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135666 -408.46406 -408.46406 186.6134 -222.08287 201.83601 580.08705 -408.46406 0 1135685 -408.46497 -408.46497 15.339015 28.424907 38.654319 -21.062179 -408.46497 0 Loop time of 0.0589681 on 1 procs for 19 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.464061574 -408.464970864 -408.464970864 Force two-norm initial, final = 0.579626 0.0518488 Force max component initial, final = 0.4964 0.03308 Final line search alpha, max atom move = 2.78664e-06 9.21822e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044066 | 0.044066 | 0.044066 | 0.0 | 74.73 Neigh | 0.0083897 | 0.0083897 | 0.0083897 | 0.0 | 14.23 Comm | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.004513 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1135685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135685 -408.42261 -408.42261 177.71004 -150.8837 204.66389 479.34993 -408.42261 0 1135700 -408.42396 -408.42396 -121.50043 -225.58327 -32.971946 -105.94606 -408.42396 0 1135800 -408.4246 -408.4246 10.672446 10.008488 10.445195 11.563656 -408.4246 0 1135900 -408.42464 -408.42464 2.0108919 0.16036259 1.9957115 3.8766017 -408.42464 0 1136000 -408.42464 -408.42464 0.87415208 1.4272149 1.0704402 0.12480115 -408.42464 0 1136100 -408.42464 -408.42464 -1.1000041 -0.83614358 -0.79291667 -1.6709519 -408.42464 0 1136200 -408.42464 -408.42464 -0.0095492595 -0.012237196 -0.0069680514 -0.0094425316 -408.42464 0 1136300 -408.42464 -408.42464 -1.8038145e-06 -1.1950947e-05 -2.472466e-05 3.1264163e-05 -408.42464 0 1136360 -408.42464 -408.42464 1.8758158e-06 3.0660702e-06 2.9403743e-06 -3.7899705e-07 -408.42464 0 Loop time of 1.05529 on 1 procs for 675 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 = -408.422607598 -408.424638805 -408.424638805 Force two-norm initial, final = 0.487862 6.1906e-09 Force max component initial, final = 0.410254 2.62484e-09 Final line search alpha, max atom move = 1 2.62484e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87041 | 0.87041 | 0.87041 | 0.0 | 82.48 Neigh | 0.079625 | 0.079625 | 0.079625 | 0.0 | 7.55 Comm | 0.028123 | 0.028123 | 0.028123 | 0.0 | 2.66 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.07623 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 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 : 1136360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136360 -408.39325 -408.39325 122.02526 -133.07434 119.30833 379.8418 -408.39325 0 1136400 -408.39385 -408.39385 -16.190459 1.6530871 -4.8983312 -45.326132 -408.39385 0 1136500 -408.39389 -408.39389 1.8230503 0.83200967 3.0632186 1.5739225 -408.39389 0 1136600 -408.39389 -408.39389 -0.8053561 -0.90805421 -0.34672379 -1.1612903 -408.39389 0 1136700 -408.39389 -408.39389 -0.041842699 0.46703953 -0.49945468 -0.093112954 -408.39389 0 1136800 -408.39389 -408.39389 -0.00035067552 0.0007191348 0.0010244534 -0.0027956147 -408.39389 0 1136845 -408.39389 -408.39389 6.3035793e-05 -1.4410532e-05 -0.0005660379 0.00076955581 -408.39389 0 Loop time of 0.716653 on 1 procs for 485 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 = -408.393249748 -408.393889027 -408.393889027 Force two-norm initial, final = 0.372459 8.25871e-07 Force max component initial, final = 0.32514 6.58691e-07 Final line search alpha, max atom move = 1 6.58691e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60597 | 0.60597 | 0.60597 | 0.0 | 84.56 Neigh | 0.023738 | 0.023738 | 0.023738 | 0.0 | 3.31 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 2.52 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.07 Other | | 0.0683 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136845 -408.37391 -408.37391 78.771815 -81.297017 75.531037 242.08142 -408.37391 0 1136900 -408.37416 -408.37416 -0.57238136 -0.57375863 -0.96949258 -0.17389285 -408.37416 0 1137000 -408.37417 -408.37417 1.1017096 0.011877955 2.2309047 1.0623462 -408.37417 0 1137100 -408.37417 -408.37417 0.559605 0.58103582 0.97179198 0.1259872 -408.37417 0 1137200 -408.37417 -408.37417 0.0058339062 0.037361096 0.010247851 -0.030107228 -408.37417 0 1137300 -408.37417 -408.37417 0.0064024739 -0.047023694 0.21420965 -0.14797853 -408.37417 0 1137400 -408.37417 -408.37417 0.010191173 0.025196837 0.052508336 -0.047131655 -408.37417 0 1137500 -408.37417 -408.37417 0.0078759914 0.0008866065 0.012478398 0.010262969 -408.37417 0 1137600 -408.37417 -408.37417 -3.4961251e-06 -2.3482549e-05 -1.7676449e-05 3.0670623e-05 -408.37417 0 1137601 -408.37417 -408.37417 7.9551831e-06 1.1717532e-05 1.0253197e-05 1.8948202e-06 -408.37417 0 Loop time of 1.11224 on 1 procs for 756 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 = -408.373906707 -408.37416696 -408.37416696 Force two-norm initial, final = 0.236317 2.17299e-08 Force max component initial, final = 0.207241 1.00325e-08 Final line search alpha, max atom move = 1 1.00325e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95561 | 0.95561 | 0.95561 | 0.0 | 85.92 Neigh | 0.018434 | 0.018434 | 0.018434 | 0.0 | 1.66 Comm | 0.027369 | 0.027369 | 0.027369 | 0.0 | 2.46 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.07 Other | | 0.1099 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137601 -408.36639 -408.36639 31.159862 -30.449432 29.558188 94.37083 -408.36639 0 1137700 -408.36643 -408.36643 -0.57532421 -1.1381678 -0.23317733 -0.35462745 -408.36643 0 1137800 -408.36643 -408.36643 -0.68334102 -0.36598855 -0.40908268 -1.2749518 -408.36643 0 1137900 -408.36643 -408.36643 -0.15745474 -0.080212316 -0.030733661 -0.36141825 -408.36643 0 1138000 -408.36643 -408.36643 -0.011975517 0.094679823 -0.084865787 -0.045740587 -408.36643 0 1138100 -408.36643 -408.36643 2.3682104e-05 0.0004680232 -0.003444126 0.0030471491 -408.36643 0 1138200 -408.36643 -408.36643 -3.7015754e-07 -4.2975094e-05 5.9373995e-05 -1.7509373e-05 -408.36643 0 1138300 -408.36643 -408.36643 1.2732858e-05 8.1493195e-06 1.4688742e-05 1.5360512e-05 -408.36643 0 1138380 -408.36643 -408.36643 5.1673832e-09 8.7262325e-09 2.901393e-09 3.8745241e-09 -408.36643 0 Loop time of 1.24938 on 1 procs for 779 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 = -408.366386973 -408.366426833 -408.366426833 Force two-norm initial, final = 0.0918444 1.40788e-11 Force max component initial, final = 0.0807947 7.47128e-12 Final line search alpha, max atom move = 1 7.47128e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 88.34 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 0.83 Comm | 0.027296 | 0.027296 | 0.027296 | 0.0 | 2.18 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Other | | 0.107 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138380 -408.37132 -408.37132 -19.663954 15.781412 -16.257707 -58.515566 -408.37132 0 1138400 -408.37134 -408.37134 -1.1131542 -2.7194191 -1.8373006 1.2172571 -408.37134 0 1138500 -408.37134 -408.37134 0.15078421 0.48917276 -0.19399131 0.15717119 -408.37134 0 1138600 -408.37134 -408.37134 0.15122955 0.30664033 0.082410428 0.064637894 -408.37134 0 1138700 -408.37134 -408.37134 -0.0018283497 0.0003845198 0.0037157577 -0.0095853268 -408.37134 0 1138800 -408.37134 -408.37134 -3.315697e-05 9.1700608e-06 0.00015947582 -0.00026811679 -408.37134 0 1138900 -408.37134 -408.37134 -1.9630864e-07 -2.1424711e-07 -2.5061337e-07 -1.2406543e-07 -408.37134 0 1138922 -408.37134 -408.37134 4.6571136e-08 1.0951956e-07 5.8060258e-09 2.4387824e-08 -408.37134 0 Loop time of 0.800181 on 1 procs for 542 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 = -408.371323199 -408.37133772 -408.37133772 Force two-norm initial, final = 0.0556008 9.66117e-11 Force max component initial, final = 0.050099 9.3764e-11 Final line search alpha, max atom move = 1 9.3764e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70749 | 0.70749 | 0.70749 | 0.0 | 88.42 Neigh | 0.0048797 | 0.0048797 | 0.0048797 | 0.0 | 0.61 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 2.33 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.06842 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138922 -408.38824 -408.38824 -67.12238 67.375404 -64.146996 -204.59555 -408.38824 0 1139000 -408.38843 -408.38843 2.4892874 -1.1059811 1.0948719 7.4789715 -408.38843 0 1139100 -408.38843 -408.38843 -0.13733021 0.54332382 -0.90835079 -0.046963657 -408.38843 0 1139200 -408.38843 -408.38843 0.093334009 -0.32623236 0.93304063 -0.32680624 -408.38843 0 1139300 -408.38843 -408.38843 0.054795477 -0.093081921 0.20501804 0.052450312 -408.38843 0 1139400 -408.38843 -408.38843 -0.00017999128 -0.00026583314 -4.6109006e-06 -0.00026952979 -408.38843 0 1139500 -408.38843 -408.38843 2.1528279e-05 6.5341921e-05 4.3838125e-05 -4.459521e-05 -408.38843 0 1139600 -408.38843 -408.38843 -2.7745758e-07 -4.8560519e-07 -5.247707e-07 1.7800315e-07 -408.38843 0 1139700 -408.38843 -408.38843 -2.8329868e-08 -2.3131529e-08 -3.6077266e-08 -2.5780809e-08 -408.38843 0 1139702 -408.38843 -408.38843 7.6251482e-09 1.1173635e-08 1.1739996e-08 -3.8186626e-11 -408.38843 0 Loop time of 1.5142 on 1 procs for 780 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 = -408.388244347 -408.388431107 -408.388431107 Force two-norm initial, final = 0.19922 1.56816e-11 Force max component initial, final = 0.175164 1.00508e-11 Final line search alpha, max atom move = 1 1.00508e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 88.43 Neigh | 0.022009 | 0.022009 | 0.022009 | 0.0 | 1.45 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 1.89 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.06 Other | | 0.1234 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 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 : 1139702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139702 -408.41592 -408.41592 -107.12876 117.59104 -103.0602 -335.91713 -408.41592 0 1139800 -408.41644 -408.41644 -3.9623945 -5.1018485 3.4762538 -10.261589 -408.41644 0 1139900 -408.41644 -408.41644 0.32172213 0.57578888 -0.03765886 0.42703636 -408.41644 0 1140000 -408.41644 -408.41644 0.046702711 0.027969526 0.073792323 0.038346284 -408.41644 0 1140100 -408.41644 -408.41644 -0.034371483 0.037664847 0.16128923 -0.30206853 -408.41644 0 1140134 -408.41644 -408.41644 -0.03836314 -0.038240613 -0.044984131 -0.031864676 -408.41644 0 Loop time of 0.619765 on 1 procs for 432 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 = -408.415923064 -408.416441178 -408.416441178 Force two-norm initial, final = 0.328638 5.9368e-05 Force max component initial, final = 0.287578 3.85086e-05 Final line search alpha, max atom move = 1 3.85086e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49179 | 0.49179 | 0.49179 | 0.0 | 79.35 Neigh | 0.068683 | 0.068683 | 0.068683 | 0.0 | 11.08 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 2.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.07 Other | | 0.04285 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140134 -408.45414 -408.45414 -147.18096 156.64848 -145.05412 -453.13725 -408.45414 0 1140200 -408.45507 -408.45507 -17.280779 -37.486747 7.6619109 -22.017501 -408.45507 0 1140300 -408.4551 -408.4551 0.0040871947 -0.18915356 -0.061979946 0.26339509 -408.4551 0 1140400 -408.4551 -408.4551 -0.20861973 -0.74326938 0.34014193 -0.22273173 -408.4551 0 1140500 -408.4551 -408.4551 -0.02320441 -0.023607386 -0.022760646 -0.023245198 -408.4551 0 1140501 -408.4551 -408.4551 0.0019194465 0.0016890102 0.0023457274 0.0017236017 -408.4551 0 Loop time of 0.90838 on 1 procs for 367 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 = -408.454140963 -408.45509875 -408.45509875 Force two-norm initial, final = 0.444326 1.03501e-05 Force max component initial, final = 0.387892 2.00783e-06 Final line search alpha, max atom move = 1 2.00783e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74861 | 0.74861 | 0.74861 | 0.0 | 82.41 Neigh | 0.078343 | 0.078343 | 0.078343 | 0.0 | 8.62 Comm | 0.03445 | 0.03445 | 0.03445 | 0.0 | 3.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.04 Other | | 0.04654 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1140501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140501 -408.50102 -408.50102 -178.51332 198.88691 -181.91025 -552.5166 -408.50102 0 1140600 -408.50243 -408.50243 -1.4144095 -4.2767794 0.20885503 -0.17530414 -408.50243 0 1140700 -408.50243 -408.50243 -0.15680792 -0.39490321 0.84617615 -0.9216967 -408.50243 0 1140800 -408.50243 -408.50243 1.1626592 0.87898069 1.4037727 1.205224 -408.50243 0 1140900 -408.50243 -408.50243 -0.067801347 -0.10408821 -0.019727869 -0.079587956 -408.50243 0 1141000 -408.50243 -408.50243 -0.046935431 -0.059298175 -0.051651469 -0.02985665 -408.50243 0 1141100 -408.50243 -408.50243 -0.00040690984 -0.00021979659 -0.00055354961 -0.00044738331 -408.50243 0 1141200 -408.50243 -408.50243 -2.1384771e-05 6.854091e-05 -0.00014333443 1.0639207e-05 -408.50243 0 1141300 -408.50243 -408.50243 -4.2112253e-09 -2.5815695e-09 -3.0492033e-09 -7.0029032e-09 -408.50243 0 1141370 -408.50243 -408.50243 1.0276202e-09 1.2360685e-08 4.7729067e-09 -1.4050731e-08 -408.50243 0 Loop time of 2.04251 on 1 procs for 869 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 = -408.501018345 -408.502434759 -408.502434759 Force two-norm initial, final = 0.544628 1.66465e-11 Force max component initial, final = 0.472899 1.20273e-11 Final line search alpha, max atom move = 1 1.20273e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7473 | 1.7473 | 1.7473 | 0.0 | 85.55 Neigh | 0.068166 | 0.068166 | 0.068166 | 0.0 | 3.34 Comm | 0.060687 | 0.060687 | 0.060687 | 0.0 | 2.97 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.04 Other | | 0.1653 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1141370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141370 -408.55274 -408.55274 -191.91953 231.48823 -210.96338 -596.28345 -408.55274 0 1141400 -408.55435 -408.55435 -3.0441382 -18.903958 3.8594642 5.9120797 -408.55435 0 1141500 -408.55446 -408.55446 -0.76021496 0.92066083 -0.98851202 -2.2127937 -408.55446 0 1141600 -408.55446 -408.55446 -0.19467287 -0.14162595 -0.40771483 -0.034677826 -408.55446 0 1141700 -408.55446 -408.55446 -0.23147736 -0.34267368 0.1491329 -0.5008913 -408.55446 0 1141800 -408.55446 -408.55446 -1.8079042e-05 0.00015571179 -0.00019212302 -1.7825899e-05 -408.55446 0 1141900 -408.55446 -408.55446 -2.2150779e-07 -1.3195584e-06 -7.6724114e-07 1.4222762e-06 -408.55446 0 1141906 -408.55446 -408.55446 -3.0124591e-08 -4.6638552e-08 -8.4359815e-08 4.0624594e-08 -408.55446 0 Loop time of 1.31889 on 1 procs for 536 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 = -408.552744462 -408.554462557 -408.554462557 Force two-norm initial, final = 0.596896 4.78753e-10 Force max component initial, final = 0.510278 1.01099e-10 Final line search alpha, max atom move = 1 1.01099e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 80.56 Neigh | 0.080817 | 0.080817 | 0.080817 | 0.0 | 6.13 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 4.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.04 Other | | 0.1192 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1141906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141906 -408.60574 -408.60574 -193.15022 255.49172 -233.59968 -601.3427 -408.60574 0 1142000 -408.6075 -408.6075 5.2943544 5.8096492 5.7780327 4.2953812 -408.6075 0 1142100 -408.60752 -408.60752 -1.4143822 0.41033615 -1.0962115 -3.5572714 -408.60752 0 1142200 -408.60753 -408.60753 -0.80426411 -0.74070438 -0.2608128 -1.4112751 -408.60753 0 1142300 -408.60753 -408.60753 0.14836996 0.31079759 -0.012484699 0.14679699 -408.60753 0 1142400 -408.60753 -408.60753 0.010851408 -0.011760188 0.027060188 0.017254224 -408.60753 0 1142421 -408.60753 -408.60753 -0.0099509534 -0.036341685 -0.014405114 0.020893939 -408.60753 0 Loop time of 0.881798 on 1 procs for 515 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 = -408.605744522 -408.607525764 -408.607525764 Force two-norm initial, final = 0.614246 5.251e-05 Force max component initial, final = 0.514522 3.10812e-05 Final line search alpha, max atom move = 1 3.10812e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73423 | 0.73423 | 0.73423 | 0.0 | 83.26 Neigh | 0.039482 | 0.039482 | 0.039482 | 0.0 | 4.48 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.08716 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1142421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142421 -408.65472 -408.65472 -175.65286 263.28386 -244.23872 -546.00373 -408.65472 0 1142500 -408.65618 -408.65618 2.5029238 5.1295719 11.970294 -9.5910945 -408.65618 0 1142600 -408.65622 -408.65622 -1.6181116 -5.5847342 0.3559379 0.37446151 -408.65622 0 1142700 -408.65622 -408.65622 -0.50288353 -0.22231372 -0.48618338 -0.8001535 -408.65622 0 1142800 -408.65622 -408.65622 -0.083329217 -1.2906542 0.48154575 0.55912082 -408.65622 0 1142900 -408.65622 -408.65622 0.0038157309 -0.0031229084 0.0084097252 0.0061603758 -408.65622 0 1143000 -408.65622 -408.65622 6.5775003e-05 -0.00023786986 0.0009339361 -0.00049874124 -408.65622 0 1143100 -408.65622 -408.65622 -3.6974628e-06 -6.7850145e-06 6.3270341e-07 -4.9400773e-06 -408.65622 0 1143200 -408.65622 -408.65622 -1.0726609e-09 -9.7195848e-08 9.6587944e-08 -2.610079e-09 -408.65622 0 1143230 -408.65622 -408.65622 -5.5958202e-09 -5.8376877e-09 -3.011472e-09 -7.9383008e-09 -408.65622 0 Loop time of 1.23866 on 1 procs for 809 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 = -408.654719217 -408.656219516 -408.656219516 Force two-norm initial, final = 0.577383 1.09871e-11 Force max component initial, final = 0.467096 6.79192e-12 Final line search alpha, max atom move = 1 6.79192e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 87.07 Neigh | 0.040751 | 0.040751 | 0.040751 | 0.0 | 3.29 Comm | 0.029719 | 0.029719 | 0.029719 | 0.0 | 2.40 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.08862 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1143230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143230 -408.69276 -408.69276 -133.45552 260.01248 -239.64486 -420.73418 -408.69276 0 1143300 -408.69366 -408.69366 3.768345 10.7474 -1.0947096 1.6523449 -408.69366 0 1143400 -408.69368 -408.69368 0.055609536 0.04552992 0.14042981 -0.019131122 -408.69368 0 1143500 -408.69368 -408.69368 -0.1372273 -0.16371512 -0.10597622 -0.14199056 -408.69368 0 1143600 -408.69368 -408.69368 -0.053474933 -0.64367018 -0.66325358 1.146499 -408.69368 0 1143700 -408.69368 -408.69368 -0.0010324279 0.0064033967 -0.00082253944 -0.0086781408 -408.69368 0 1143800 -408.69368 -408.69368 -0.00076026135 -0.0017853987 -0.00011850313 -0.00037688217 -408.69368 0 1143900 -408.69368 -408.69368 -8.5525749e-05 -8.4409235e-05 -0.00011518693 -5.6981085e-05 -408.69368 0 1144000 -408.69368 -408.69368 4.5098303e-08 9.7411493e-07 -9.5959875e-07 1.2077874e-07 -408.69368 0 1144035 -408.69368 -408.69368 1.56399e-09 -1.3986973e-08 2.2526742e-08 -3.8477991e-09 -408.69368 0 Loop time of 1.39801 on 1 procs for 805 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 = -408.692757927 -408.693677444 -408.693677444 Force two-norm initial, final = 0.483264 2.80585e-11 Force max component initial, final = 0.359878 1.92698e-11 Final line search alpha, max atom move = 1 1.92698e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 88.05 Neigh | 0.042748 | 0.042748 | 0.042748 | 0.0 | 3.06 Comm | 0.031038 | 0.031038 | 0.031038 | 0.0 | 2.22 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.06 Other | | 0.09215 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1144035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144035 -408.71302 -408.71302 -68.433123 235.55045 -216.36567 -224.48414 -408.71302 0 1144100 -408.7133 -408.7133 -3.6444659 -8.7790878 -3.1059279 0.95161815 -408.7133 0 1144200 -408.71331 -408.71331 -2.5609362 -3.5633206 -2.3153184 -1.8041696 -408.71331 0 1144300 -408.71331 -408.71331 -0.5498441 -0.92800623 -0.084569028 -0.63695704 -408.71331 0 1144400 -408.71331 -408.71331 4.5116173 3.6209023 3.687596 6.2263537 -408.71331 0 1144500 -408.71331 -408.71331 -0.0053572733 0.0078125037 -0.010347541 -0.013536783 -408.71331 0 1144600 -408.71331 -408.71331 7.640762e-06 2.0091532e-05 -7.8160268e-05 8.0991021e-05 -408.71331 0 1144700 -408.71331 -408.71331 1.2468104e-08 -4.3392314e-07 1.5264841e-08 4.5606261e-07 -408.71331 0 1144771 -408.71331 -408.71331 -1.8594105e-07 -3.2419141e-07 -1.5986267e-07 -7.376907e-08 -408.71331 0 Loop time of 1.15653 on 1 procs for 736 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 = -408.713018684 -408.713309188 -408.713309188 Force two-norm initial, final = 0.339591 3.17069e-10 Force max component initial, final = 0.201458 2.77187e-10 Final line search alpha, max atom move = 1 2.77187e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 86.72 Neigh | 0.02097 | 0.02097 | 0.02097 | 0.0 | 1.81 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 2.30 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.1051 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 33 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 : 1144771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144771 -408.71057 -408.71057 11.333811 188.68063 -182.68287 28.003677 -408.71057 0 1144800 -408.7106 -408.7106 -3.7097198 0.99060126 -6.735886 -5.3838745 -408.7106 0 1144900 -408.7106 -408.7106 -0.091090027 -0.17198146 -0.12720888 0.025920255 -408.7106 0 1145000 -408.7106 -408.7106 -0.001306218 -0.0013555968 -0.0016580396 -0.00090501752 -408.7106 0 1145100 -408.7106 -408.7106 -1.7274198e-05 -1.9595565e-05 -2.1434468e-05 -1.079256e-05 -408.7106 0 1145200 -408.7106 -408.7106 1.1499632e-07 9.3460469e-08 5.8618721e-08 1.9290977e-07 -408.7106 0 1145204 -408.7106 -408.7106 -1.6523072e-08 -4.6208273e-08 -1.2535105e-10 -3.2355916e-09 -408.7106 0 Loop time of 0.970299 on 1 procs for 433 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 = -408.710568652 -408.710597713 -408.710597713 Force two-norm initial, final = 0.226012 4.13194e-11 Force max component initial, final = 0.161363 3.95122e-11 Final line search alpha, max atom move = 1 3.95122e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85745 | 0.85745 | 0.85745 | 0.0 | 88.37 Neigh | 0.0037732 | 0.0037732 | 0.0037732 | 0.0 | 0.39 Comm | 0.035749 | 0.035749 | 0.035749 | 0.0 | 3.68 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.07272 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1145204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145204 -408.68199 -408.68199 106.17911 128.94387 -132.50169 322.09514 -408.68199 0 1145300 -408.68248 -408.68248 1.7041327 8.6842958 -6.2558961 2.6839986 -408.68248 0 1145400 -408.68249 -408.68249 1.2940067 1.9210381 1.2195647 0.74141727 -408.68249 0 1145500 -408.68249 -408.68249 0.00091592332 0.0015885813 -0.0014959793 0.0026551679 -408.68249 0 1145600 -408.68249 -408.68249 -8.397221e-06 0.001015217 -0.00032675344 -0.00071365521 -408.68249 0 1145700 -408.68249 -408.68249 2.1614549e-07 4.2637193e-08 2.5332754e-07 3.5247172e-07 -408.68249 0 1145733 -408.68249 -408.68249 -2.8903852e-09 7.0073985e-09 6.7538414e-09 -2.2432396e-08 -408.68249 0 Loop time of 0.683314 on 1 procs for 529 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 = -408.681994986 -408.682485741 -408.682485741 Force two-norm initial, final = 0.328937 2.27687e-11 Force max component initial, final = 0.275464 1.91833e-11 Final line search alpha, max atom move = 1 1.91833e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59693 | 0.59693 | 0.59693 | 0.0 | 87.36 Neigh | 0.017419 | 0.017419 | 0.017419 | 0.0 | 2.55 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.57 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.05078 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1145733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145733 -408.62935 -408.62935 195.24921 57.77857 -76.828498 604.79757 -408.62935 0 1145800 -408.63099 -408.63099 3.9516984 -27.885391 27.059685 12.680802 -408.63099 0 1145900 -408.63102 -408.63102 -0.17198408 -0.29222368 -0.23866037 0.014931801 -408.63102 0 1146000 -408.63102 -408.63102 -0.27265361 -0.17679278 -0.080530027 -0.56063803 -408.63102 0 1146100 -408.63102 -408.63102 -0.079582335 -0.03079256 -0.18073979 -0.027214655 -408.63102 0 1146200 -408.63102 -408.63102 0.00030691462 0.00054652888 0.00046066674 -8.6451744e-05 -408.63102 0 1146300 -408.63102 -408.63102 -7.0529394e-06 -7.7587607e-06 -7.6296923e-06 -5.7703653e-06 -408.63102 0 1146400 -408.63102 -408.63102 -7.3830985e-09 -1.3502415e-07 5.1763208e-08 6.1111649e-08 -408.63102 0 1146423 -408.63102 -408.63102 -5.1997148e-09 2.5277378e-08 -1.2700427e-08 -2.8176096e-08 -408.63102 0 Loop time of 1.50146 on 1 procs for 690 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 = -408.62934502 -408.631023556 -408.631023556 Force two-norm initial, final = 0.548059 6.19875e-11 Force max component initial, final = 0.51728 2.40955e-11 Final line search alpha, max atom move = 1 2.40955e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3042 | 1.3042 | 1.3042 | 0.0 | 86.86 Neigh | 0.037555 | 0.037555 | 0.037555 | 0.0 | 2.50 Comm | 0.025656 | 0.025656 | 0.025656 | 0.0 | 1.71 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.1331 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146423 -408.5575 -408.5575 271.61473 -10.524798 -22.921161 848.29015 -408.5575 0 1146500 -408.56069 -408.56069 -41.774086 24.525642 -40.046691 -109.80121 -408.56069 0 1146600 -408.56071 -408.56071 1.1575646 -1.2010784 -0.72338163 5.397154 -408.56071 0 1146700 -408.56072 -408.56072 0.43153313 -0.94654378 2.5597863 -0.31864319 -408.56072 0 1146800 -408.56072 -408.56072 -1.0014906 -1.4278898 -1.1971598 -0.37942219 -408.56072 0 1146900 -408.56072 -408.56072 0.00085473237 -0.0090070824 0.002200521 0.0093707585 -408.56072 0 1147000 -408.56072 -408.56072 1.603931e-07 2.3307556e-06 -5.6213793e-07 -1.2874384e-06 -408.56072 0 1147100 -408.56072 -408.56072 -6.9301114e-08 1.1904358e-07 -9.1459033e-08 -2.3548789e-07 -408.56072 0 1147200 -408.56072 -408.56072 1.4609334e-09 3.3006626e-09 6.8204618e-09 -5.7383241e-09 -408.56072 0 1147202 -408.56072 -408.56072 -2.2041342e-08 -1.7146136e-08 -2.5144037e-08 -2.3833852e-08 -408.56072 0 Loop time of 1.45384 on 1 procs for 779 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 = -408.557503361 -408.560716327 -408.560716327 Force two-norm initial, final = 0.75998 3.58368e-11 Force max component initial, final = 0.725647 2.1514e-11 Final line search alpha, max atom move = 1 2.1514e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2873 | 1.2873 | 1.2873 | 0.0 | 88.55 Neigh | 0.032658 | 0.032658 | 0.032658 | 0.0 | 2.25 Comm | 0.03008 | 0.03008 | 0.03008 | 0.0 | 2.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.06 Other | | 0.1028 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1147202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147202 -408.47306 -408.47306 328.92394 -67.723757 22.528657 1031.9669 -408.47306 0 1147300 -408.47761 -408.47761 -6.1170593 -18.900461 14.410703 -13.86142 -408.47761 0 1147400 -408.47763 -408.47763 -0.5434441 3.1012175 2.7463996 -7.4779494 -408.47763 0 1147500 -408.47763 -408.47763 0.95920256 1.0293699 1.0846184 0.76361931 -408.47763 0 1147600 -408.47763 -408.47763 -0.035694472 -0.17199525 0.031375257 0.033536576 -408.47763 0 1147700 -408.47763 -408.47763 0.0014180751 0.0557011 -0.013109384 -0.03833749 -408.47763 0 1147800 -408.47763 -408.47763 -0.00084625755 5.2183016e-05 -0.00073930727 -0.0018516484 -408.47763 0 1147818 -408.47763 -408.47763 5.7960623e-06 -0.00039802421 1.6151049e-06 0.00041379729 -408.47763 0 Loop time of 1.11848 on 1 procs for 616 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 = -408.473056258 -408.47763061 -408.47763061 Force two-norm initial, final = 0.924962 5.03339e-07 Force max component initial, final = 0.882959 3.53979e-07 Final line search alpha, max atom move = 1 3.53979e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92663 | 0.92663 | 0.92663 | 0.0 | 82.85 Neigh | 0.053525 | 0.053525 | 0.053525 | 0.0 | 4.79 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 2.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.1128 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1147818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147818 -408.38371 -408.38371 357.97874 -105.7981 58.676312 1121.058 -408.38371 0 1147900 -408.38896 -408.38896 -1.5431782 -5.1241444 -3.6977354 4.1923452 -408.38896 0 1148000 -408.38901 -408.38901 24.783953 18.447964 24.64266 31.261234 -408.38901 0 1148100 -408.38902 -408.38902 0.051469552 0.17848742 0.17331261 -0.19739137 -408.38902 0 1148200 -408.38902 -408.38902 0.0045756911 0.0056484331 0.0070157529 0.0010628873 -408.38902 0 1148300 -408.38902 -408.38902 0.00019510143 0.00019993958 0.00033738108 4.7983637e-05 -408.38902 0 1148400 -408.38902 -408.38902 -1.3254964e-05 -1.0287176e-05 -1.617927e-05 -1.3298446e-05 -408.38902 0 1148500 -408.38902 -408.38902 7.5577263e-07 7.3124198e-07 5.205639e-07 1.015512e-06 -408.38902 0 1148600 -408.38902 -408.38902 -1.064759e-09 -2.2654712e-09 7.602702e-09 -8.5315077e-09 -408.38902 0 1148637 -408.38902 -408.38902 -3.5398974e-08 -5.3015632e-08 -2.1587278e-08 -3.1594011e-08 -408.38902 0 Loop time of 1.89529 on 1 procs for 819 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 = -408.383705826 -408.389018275 -408.389018275 Force two-norm initial, final = 1.00767 5.67346e-11 Force max component initial, final = 0.959444 4.53968e-11 Final line search alpha, max atom move = 1 4.53968e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 83.99 Neigh | 0.12495 | 0.12495 | 0.12495 | 0.0 | 6.59 Comm | 0.043802 | 0.043802 | 0.043802 | 0.0 | 2.31 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.05 Other | | 0.1335 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148637 -408.29643 -408.29643 356.93929 -137.16905 76.190647 1131.7963 -408.29643 0 1148700 -408.30168 -408.30168 -5.7143493 -5.6028544 -12.153725 0.61353185 -408.30168 0 1148800 -408.30177 -408.30177 -4.17991 -4.5153523 -2.9725069 -5.0518708 -408.30177 0 1148900 -408.30177 -408.30177 0.93753182 0.55591888 1.4658001 0.79087646 -408.30177 0 1149000 -408.30177 -408.30177 -0.51431812 0.32016641 -1.4640655 -0.39905524 -408.30177 0 1149100 -408.30178 -408.30178 0.014668504 0.0061166661 0.018958813 0.018930033 -408.30178 0 1149200 -408.30178 -408.30178 0.0036084092 0.014907972 0.005700716 -0.0097834601 -408.30178 0 1149284 -408.30178 -408.30178 0.0017421597 0.0006883818 0.0016397175 0.0028983797 -408.30178 0 Loop time of 1.19591 on 1 procs for 647 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 = -408.29643398 -408.301775116 -408.301775116 Force two-norm initial, final = 1.02043 2.92669e-06 Force max component initial, final = 0.968928 2.48088e-06 Final line search alpha, max atom move = 1 2.48088e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96637 | 0.96637 | 0.96637 | 0.0 | 80.81 Neigh | 0.081015 | 0.081015 | 0.081015 | 0.0 | 6.77 Comm | 0.064827 | 0.064827 | 0.064827 | 0.0 | 5.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.06 Other | | 0.08287 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1149284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149284 -408.21477 -408.21477 341.5083 -146.54285 85.522133 1085.5456 -408.21477 0 1149300 -408.21891 -408.21891 39.042587 -49.566332 166.32691 0.36718356 -408.21891 0 1149400 -408.21961 -408.21961 -3.4380202 8.3003337 -22.381699 3.7673043 -408.21961 0 1149500 -408.21962 -408.21962 -5.1526458 -3.7202755 -7.5021756 -4.2354864 -408.21962 0 1149600 -408.21962 -408.21962 -0.083083785 -0.036516096 -0.10220585 -0.11052941 -408.21962 0 1149685 -408.21962 -408.21962 0.022886977 -0.0063921109 0.004247854 0.070805188 -408.21962 0 Loop time of 1.15315 on 1 procs for 401 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 = -408.214772279 -408.21961662 -408.21961662 Force two-norm initial, final = 0.980355 7.5724e-05 Force max component initial, final = 0.929626 6.06266e-05 Final line search alpha, max atom move = 1 6.06266e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98615 | 0.98615 | 0.98615 | 0.0 | 85.52 Neigh | 0.070636 | 0.070636 | 0.070636 | 0.0 | 6.13 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 2.87 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.04 Other | | 0.06269 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1149685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149685 -408.14158 -408.14158 312.19791 -140.36341 85.952628 991.00452 -408.14158 0 1149700 -408.14492 -408.14492 22.161296 -62.723114 150.09181 -20.884812 -408.14492 0 1149708 -408.14511 -408.14511 -101.57494 70.731551 -326.74997 -48.706401 -408.14511 0 Loop time of 0.0871048 on 1 procs for 23 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.141579673 -408.145114396 -408.145114396 Force two-norm initial, final = 0.895692 0.291875 Force max component initial, final = 0.848929 0.279935 Final line search alpha, max atom move = 1.51724e-07 4.24729e-08 Iterations, force evaluations = 23 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072242 | 0.072242 | 0.072242 | 0.0 | 82.94 Neigh | 0.0081699 | 0.0081699 | 0.0081699 | 0.0 | 9.38 Comm | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 2.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.06 Other | | 0.004611 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 13 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 : 1149708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149708 -408.07674 -408.07674 176.11583 -62.364224 -245.91344 836.62515 -408.07674 0 1149800 -408.08122 -408.08122 0.08636582 -22.153019 -9.8067388 32.218855 -408.08122 0 1149900 -408.08134 -408.08134 1.277612 2.7243166 -0.61882402 1.7273435 -408.08134 0 1150000 -408.08135 -408.08135 0.058120834 -1.1465368 0.07531531 1.245584 -408.08135 0 1150100 -408.08135 -408.08135 0.0018027107 0.0011528222 0.065246938 -0.060991628 -408.08135 0 1150200 -408.08135 -408.08135 -2.9946832e-06 1.9727138e-05 -3.0828819e-05 2.117631e-06 -408.08135 0 1150300 -408.08135 -408.08135 -9.8397286e-09 3.9415418e-07 -4.422514e-07 1.8578044e-08 -408.08135 0 1150340 -408.08135 -408.08135 -1.0181055e-07 -1.0762717e-07 -1.1110554e-07 -8.6698938e-08 -408.08135 0 Loop time of 0.878946 on 1 procs for 632 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 = -408.076742461 -408.081347476 -408.081347476 Force two-norm initial, final = 0.788196 1.78537e-10 Force max component initial, final = 0.716936 9.52448e-11 Final line search alpha, max atom move = 1 9.52448e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71116 | 0.71116 | 0.71116 | 0.0 | 80.91 Neigh | 0.067605 | 0.067605 | 0.067605 | 0.0 | 7.69 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.08 Other | | 0.07218 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150340 -408.02744 -408.02744 222.23007 -110.18663 67.902231 708.97462 -408.02744 0 1150400 -408.02939 -408.02939 -24.161345 -40.211467 -23.720145 -8.5524225 -408.02939 0 1150500 -408.02948 -408.02948 0.11717931 -1.9247567 4.3252668 -2.0489722 -408.02948 0 1150600 -408.02948 -408.02948 -0.82417656 -0.99825942 -0.20649345 -1.2677768 -408.02948 0 1150700 -408.02948 -408.02948 -0.55985135 -0.30522839 -0.72894323 -0.64538244 -408.02948 0 1150800 -408.02948 -408.02948 0.19658906 0.20254436 0.26670993 0.12051288 -408.02948 0 1150900 -408.02948 -408.02948 0.063255653 0.065740992 0.1294965 -0.0054705335 -408.02948 0 1151000 -408.02948 -408.02948 0.043844444 0.056395021 0.15654382 -0.081405505 -408.02948 0 1151100 -408.02948 -408.02948 -0.0011501693 0.016745352 -0.0039866176 -0.016209242 -408.02948 0 1151200 -408.02948 -408.02948 -0.00011205927 -5.4778103e-05 -0.0014264861 0.0011450864 -408.02948 0 1151300 -408.02948 -408.02948 -0.00027162701 -0.00033810754 -0.00048404718 7.2736774e-06 -408.02948 0 1151395 -408.02948 -408.02948 3.4711738e-06 -0.0002660246 0.00025981985 1.6618262e-05 -408.02948 0 Loop time of 2.48565 on 1 procs for 1055 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 = -408.027442872 -408.029482951 -408.029482951 Force two-norm initial, final = 0.641835 3.20541e-07 Force max component initial, final = 0.607675 2.2809e-07 Final line search alpha, max atom move = 1 2.2809e-07 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1322 | 2.1322 | 2.1322 | 0.0 | 85.78 Neigh | 0.095052 | 0.095052 | 0.095052 | 0.0 | 3.82 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 4.67 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.05 Other | | 0.1409 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1151395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151395 -407.98828 -407.98828 172.81619 -84.003688 57.920782 544.53148 -407.98828 0 1151400 -407.98905 -407.98905 -331.90309 -269.37016 -450.13737 -276.20176 -407.98905 0 1151500 -407.98949 -407.98949 -0.91050873 2.5083447 3.6791335 -8.9190044 -407.98949 0 1151600 -407.98949 -407.98949 -1.2041731 -1.2875761 -2.2398259 -0.085117457 -407.98949 0 1151700 -407.98949 -407.98949 0.61195293 -0.071541117 0.90575033 1.0016496 -407.98949 0 1151800 -407.98949 -407.98949 0.012524155 0.01714869 0.014739581 0.0056841944 -407.98949 0 1151900 -407.98949 -407.98949 5.96745e-06 5.0420162e-05 5.136486e-05 -8.3882672e-05 -407.98949 0 1152000 -407.98949 -407.98949 1.7833103e-07 4.7399704e-07 -2.4301711e-07 3.0401318e-07 -407.98949 0 1152093 -407.98949 -407.98949 -8.0555875e-10 -3.2041559e-09 8.6504165e-10 -7.7561972e-11 -407.98949 0 Loop time of 1.43201 on 1 procs for 698 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 = -407.988284361 -407.989491784 -407.989491784 Force two-norm initial, final = 0.493193 3.64483e-12 Force max component initial, final = 0.466832 2.74765e-12 Final line search alpha, max atom move = 1 2.74765e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 81.68 Neigh | 0.081242 | 0.081242 | 0.081242 | 0.0 | 5.67 Comm | 0.054222 | 0.054222 | 0.054222 | 0.0 | 3.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.05 Other | | 0.1259 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 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 : 1152093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152093 -407.9619 -407.9619 116.40896 -58.747459 36.826914 371.14743 -407.9619 0 1152100 -407.96227 -407.96227 29.410207 26.910799 46.938813 14.381009 -407.96227 0 1152200 -407.96246 -407.96246 -3.8524804 -2.6879249 -4.5359344 -4.3335819 -407.96246 0 1152300 -407.96246 -407.96246 0.41766979 0.5458427 0.76240673 -0.055240059 -407.96246 0 1152400 -407.96246 -407.96246 0.24857476 0.14160166 -0.072832488 0.67695511 -407.96246 0 1152487 -407.96246 -407.96246 0.065299009 0.06506762 0.07103344 0.059795967 -407.96246 0 Loop time of 0.842209 on 1 procs for 394 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 = -407.961900454 -407.962464455 -407.962464455 Force two-norm initial, final = 0.336029 0.000109856 Force max component initial, final = 0.318244 6.09146e-05 Final line search alpha, max atom move = 1 6.09146e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71582 | 0.71582 | 0.71582 | 0.0 | 84.99 Neigh | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.42 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 2.00 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.08858 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1152487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152487 -407.94798 -407.94798 61.687421 -30.577318 19.616526 196.02305 -407.94798 0 1152500 -407.94811 -407.94811 -4.4239623 -8.0857646 -6.6464185 1.4602961 -407.94811 0 1152600 -407.94814 -407.94814 0.57759278 0.12291711 2.2218272 -0.61196596 -407.94814 0 1152700 -407.94814 -407.94814 0.33008418 0.39107682 0.72239612 -0.12322039 -407.94814 0 1152800 -407.94814 -407.94814 0.03076006 0.32156766 0.15778986 -0.38707734 -407.94814 0 1152900 -407.94814 -407.94814 -0.074907977 -0.056494504 -0.10814467 -0.060084761 -407.94814 0 1153000 -407.94814 -407.94814 -0.00029904889 -0.00029267212 -0.00030924285 -0.00029523169 -407.94814 0 1153080 -407.94814 -407.94814 8.8765876e-06 6.7638441e-06 5.2965697e-06 1.4569349e-05 -407.94814 0 Loop time of 1.0502 on 1 procs for 593 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 = -407.947984744 -407.948142893 -407.948142893 Force two-norm initial, final = 0.177391 2.06445e-08 Force max component initial, final = 0.168102 1.2494e-08 Final line search alpha, max atom move = 1 1.2494e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90339 | 0.90339 | 0.90339 | 0.0 | 86.02 Neigh | 0.013213 | 0.013213 | 0.013213 | 0.0 | 1.26 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 1.95 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.1123 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1153080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153080 -407.94623 -407.94623 9.0592118 -0.40447265 3.5951719 23.986936 -407.94623 0 1153100 -407.94623 -407.94623 0.49573343 0.92049071 0.28137567 0.2853339 -407.94623 0 1153200 -407.94623 -407.94623 0.00039624408 0.01054115 0.00021572021 -0.0095681384 -407.94623 0 1153282 -407.94623 -407.94623 -0.003197832 -0.0072201966 -0.010673566 0.0083002665 -407.94623 0 Loop time of 0.399481 on 1 procs for 202 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 = -407.946227426 -407.946229528 -407.946229528 Force two-norm initial, final = 0.0214457 1.3399e-05 Force max component initial, final = 0.0205717 9.15395e-06 Final line search alpha, max atom move = 1 9.15395e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33857 | 0.33857 | 0.33857 | 0.0 | 84.75 Neigh | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.59 Comm | 0.0071979 | 0.0071979 | 0.0071979 | 0.0 | 1.80 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.016379 | 0.016379 | 0.016379 | 0.0 | 4.10 Other | | 0.03495 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1153282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153282 -407.95794 -407.95794 -50.928325 24.631406 -15.759384 -161.657 -407.95794 0 1153300 -407.95803 -407.95803 4.9945821 5.2188448 8.9913232 0.77357846 -407.95803 0 1153400 -407.95804 -407.95804 -1.6782956 -1.3332973 -1.5433086 -2.158281 -407.95804 0 1153500 -407.95804 -407.95804 0.21399242 -0.39323628 0.79215269 0.24306086 -407.95804 0 1153600 -407.95804 -407.95804 0.026980091 -0.025921259 0.060068971 0.046792559 -407.95804 0 1153700 -407.95804 -407.95804 -0.0043869822 -0.0045315108 -0.005500059 -0.003129377 -407.95804 0 1153800 -407.95804 -407.95804 1.5676597e-06 1.2404111e-05 1.4803058e-05 -2.250419e-05 -407.95804 0 1153900 -407.95804 -407.95804 -1.4482658e-08 -1.5096985e-08 -1.8286711e-08 -1.006428e-08 -407.95804 0 1153929 -407.95804 -407.95804 1.7638151e-08 2.5394151e-08 8.1552459e-09 1.9365056e-08 -407.95804 0 Loop time of 1.45119 on 1 procs for 647 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 = -407.957936392 -407.958038421 -407.958038421 Force two-norm initial, final = 0.145639 2.84965e-11 Force max component initial, final = 0.138642 2.17771e-11 Final line search alpha, max atom move = 1 2.17771e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 83.56 Neigh | 0.044635 | 0.044635 | 0.044635 | 0.0 | 3.08 Comm | 0.050356 | 0.050356 | 0.050356 | 0.0 | 3.47 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.05 Other | | 0.1428 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1153929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153929 -407.98157 -407.98157 -100.03064 51.484869 -32.425888 -319.15091 -407.98157 0 1154000 -407.982 -407.982 2.652307 -8.0992963 1.449137 14.60708 -407.982 0 1154100 -407.98201 -407.98201 -0.70809686 -2.529681 -0.29098115 0.69637157 -407.98201 0 1154200 -407.98201 -407.98201 -0.03662747 0.24702411 -0.63829099 0.28138447 -407.98201 0 1154300 -407.98201 -407.98201 -0.37218412 -0.8308159 -0.41088222 0.12514576 -407.98201 0 1154352 -407.98201 -407.98201 -0.066836456 -0.05689323 -0.073318301 -0.070297838 -407.98201 0 Loop time of 0.980202 on 1 procs for 423 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 = -407.981572614 -407.982008292 -407.982008292 Force two-norm initial, final = 0.289093 0.000111956 Force max component initial, final = 0.273698 6.28708e-05 Final line search alpha, max atom move = 1 6.28708e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75937 | 0.75937 | 0.75937 | 0.0 | 77.47 Neigh | 0.11592 | 0.11592 | 0.11592 | 0.0 | 11.83 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 1.64 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.04 Other | | 0.08832 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1154352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154352 -408.01784 -408.01784 -152.10925 70.505497 -46.447564 -480.38567 -408.01784 0 1154400 -408.01881 -408.01881 -1.974084 -5.1981567 6.8368472 -7.5609424 -408.01881 0 1154500 -408.01884 -408.01884 -0.003923261 -0.37472503 0.27747388 0.085481365 -408.01884 0 1154600 -408.01884 -408.01884 0.55513006 0.57973153 0.53405305 0.5516056 -408.01884 0 1154700 -408.01884 -408.01884 0.0029720587 0.0085391275 -9.5220491e-05 0.00047226917 -408.01884 0 1154800 -408.01884 -408.01884 -1.2071845e-05 -4.2886176e-05 -2.9215174e-05 3.5885814e-05 -408.01884 0 1154900 -408.01884 -408.01884 -2.2777861e-06 -2.7376377e-06 -1.840134e-06 -2.2555866e-06 -408.01884 0 1154969 -408.01884 -408.01884 2.9773323e-08 2.0801255e-08 4.1149353e-08 2.7369362e-08 -408.01884 0 Loop time of 0.714987 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.017837471 -408.018837383 -408.018837383 Force two-norm initial, final = 0.434129 5.90458e-11 Force max component initial, final = 0.411926 3.52803e-11 Final line search alpha, max atom move = 1 3.52803e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60632 | 0.60632 | 0.60632 | 0.0 | 84.80 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 3.80 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 2.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.09 Other | | 0.05963 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1154969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154969 -408.0663 -408.0663 -199.7323 96.321348 -64.861601 -630.65665 -408.0663 0 1155000 -408.06794 -408.06794 -17.879163 -16.879339 -5.6440205 -31.11413 -408.06794 0 1155100 -408.06805 -408.06805 14.32361 2.4986515 14.055951 26.416226 -408.06805 0 1155200 -408.06805 -408.06805 0.086494476 0.049351314 0.057071617 0.1530605 -408.06805 0 1155300 -408.06805 -408.06805 0.057832247 -0.034326059 -0.0033412799 0.21116408 -408.06805 0 1155400 -408.06805 -408.06805 -0.017151316 -0.024561685 -0.020721321 -0.0061709408 -408.06805 0 1155500 -408.06805 -408.06805 -0.00032169986 -0.00030303221 -0.00038326651 -0.00027880088 -408.06805 0 1155563 -408.06805 -408.06805 6.2409291e-06 2.5689831e-05 1.6899802e-05 -2.3866845e-05 -408.06805 0 Loop time of 1.07034 on 1 procs for 594 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.066296143 -408.068047268 -408.068047268 Force two-norm initial, final = 0.570832 3.39612e-08 Force max component initial, final = 0.540693 2.20182e-08 Final line search alpha, max atom move = 1 2.20182e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92326 | 0.92326 | 0.92326 | 0.0 | 86.26 Neigh | 0.066057 | 0.066057 | 0.066057 | 0.0 | 6.17 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 2.05 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.05834 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1155563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155563 -408.12683 -408.12683 -245.54196 106.48112 -73.215845 -769.89116 -408.12683 0 1155600 -408.12931 -408.12931 26.079527 88.97053 -106.91363 96.181685 -408.12931 0 1155700 -408.12947 -408.12947 -0.57246637 -0.78465631 0.48556761 -1.4183104 -408.12947 0 1155800 -408.12947 -408.12947 -0.17438855 -0.04680681 -1.1532553 0.67689645 -408.12947 0 1155900 -408.12947 -408.12947 0.49377403 0.18468077 -0.029222069 1.3258634 -408.12947 0 1156000 -408.12947 -408.12947 0.012167602 -0.095680003 0.085669529 0.046513279 -408.12947 0 1156100 -408.12947 -408.12947 0.045835541 0.021446228 0.036963085 0.079097308 -408.12947 0 1156200 -408.12947 -408.12947 0.0091116284 0.0041250163 0.013133674 0.010076195 -408.12947 0 1156300 -408.12947 -408.12947 1.4712103e-05 -0.00012545618 -4.5693769e-05 0.00021528625 -408.12947 0 1156400 -408.12947 -408.12947 1.5405895e-09 4.1429209e-09 7.3949037e-09 -6.9160561e-09 -408.12947 0 1156500 -408.12947 -408.12947 -3.0194192e-08 -2.0101533e-08 -2.8475281e-08 -4.2005763e-08 -408.12947 0 1156515 -408.12947 -408.12947 3.8141021e-09 1.9761973e-09 2.9784618e-10 9.1682627e-09 -408.12947 0 Loop time of 2.1668 on 1 procs for 952 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 = -408.126831707 -408.129473182 -408.129473182 Force two-norm initial, final = 0.695128 1.82894e-11 Force max component initial, final = 0.659925 7.85938e-12 Final line search alpha, max atom move = 1 7.85938e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.957 | 1.957 | 1.957 | 0.0 | 90.32 Neigh | 0.039529 | 0.039529 | 0.039529 | 0.0 | 1.82 Comm | 0.032693 | 0.032693 | 0.032693 | 0.0 | 1.51 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.1364 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1156515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156515 -408.1975 -408.1975 -279.07431 124.35193 -79.342956 -882.2319 -408.1975 0 1156600 -408.20099 -408.20099 18.868646 7.59904 26.026988 22.97991 -408.20099 0 1156700 -408.20105 -408.20105 -1.4719947 -0.86734083 -2.8155699 -0.73307342 -408.20105 0 1156800 -408.20105 -408.20105 0.13707264 -0.02608807 0.11363633 0.32366965 -408.20105 0 1156900 -408.20105 -408.20105 0.045613957 -0.030961424 -0.21930754 0.38711083 -408.20105 0 1157000 -408.20105 -408.20105 0.00026057311 -0.0033189479 0.016001292 -0.011900625 -408.20105 0 1157088 -408.20105 -408.20105 -0.0001313869 -0.0003611057 -0.00029035638 0.00025730139 -408.20105 0 Loop time of 1.41837 on 1 procs for 573 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 = -408.19750437 -408.201046453 -408.201046453 Force two-norm initial, final = 0.796968 4.55217e-07 Force max component initial, final = 0.756024 3.09308e-07 Final line search alpha, max atom move = 1 3.09308e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 82.89 Neigh | 0.053309 | 0.053309 | 0.053309 | 0.0 | 3.76 Comm | 0.069703 | 0.069703 | 0.069703 | 0.0 | 4.91 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.04 Other | | 0.119 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1157088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157088 -408.27734 -408.27734 -308.70971 124.61121 -80.619616 -970.12074 -408.27734 0 1157100 -408.28087 -408.28087 240.75974 -66.116793 229.94812 558.44788 -408.28087 0 1157200 -408.2817 -408.2817 3.6305071 1.4047397 0.20464546 9.2821361 -408.2817 0 1157300 -408.2817 -408.2817 1.3981274 2.5596945 0.87959669 0.75509099 -408.2817 0 1157400 -408.2817 -408.2817 1.4226356 0.36775063 2.2852214 1.6149346 -408.2817 0 1157500 -408.2817 -408.2817 0.71324216 0.73941468 0.29779987 1.1025119 -408.2817 0 1157600 -408.2817 -408.2817 -0.041167723 -0.049051042 -0.0319668 -0.042485327 -408.2817 0 1157641 -408.2817 -408.2817 0.0363908 0.025993581 0.023857268 0.05932155 -408.2817 0 Loop time of 1.38659 on 1 procs for 553 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 = -408.277342048 -408.281702057 -408.281702057 Force two-norm initial, final = 0.875012 5.92786e-05 Force max component initial, final = 0.831101 5.08275e-05 Final line search alpha, max atom move = 1 5.08275e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 83.03 Neigh | 0.074045 | 0.074045 | 0.074045 | 0.0 | 5.34 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 2.32 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.04 Other | | 0.1284 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 61 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 : 1157641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157641 -408.36323 -408.36323 -323.92964 121.07164 -73.92802 -1018.9326 -408.36323 0 1157700 -408.36801 -408.36801 11.72738 33.567142 -19.685699 21.300696 -408.36801 0 1157800 -408.36812 -408.36812 0.97831371 -0.52103881 1.817582 1.6383979 -408.36812 0 1157900 -408.36812 -408.36812 0.50367934 -0.19811426 0.37543741 1.3337149 -408.36812 0 1158000 -408.36812 -408.36812 0.050018098 0.059189801 -0.026276854 0.11714135 -408.36812 0 1158100 -408.36812 -408.36812 0.0091383607 0.065063881 -0.020445676 -0.017203123 -408.36812 0 1158200 -408.36812 -408.36812 0.0030696109 -0.0006841703 0.0017876018 0.0081054013 -408.36812 0 1158300 -408.36812 -408.36812 3.16396e-05 -5.3847755e-05 -0.00022342569 0.00037219225 -408.36812 0 1158366 -408.36812 -408.36812 -0.00010947488 -9.4940073e-05 -9.2674613e-05 -0.00014080994 -408.36812 0 Loop time of 1.47579 on 1 procs for 725 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 = -408.363225274 -408.368122505 -408.368122505 Force two-norm initial, final = 0.91792 1.68712e-07 Force max component initial, final = 0.872646 1.20614e-07 Final line search alpha, max atom move = 1 1.20614e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2959 | 1.2959 | 1.2959 | 0.0 | 87.81 Neigh | 0.054719 | 0.054719 | 0.054719 | 0.0 | 3.71 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 2.75 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.08376 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158366 -408.45129 -408.45129 -324.82528 101.98862 -58.007285 -1018.4572 -408.45129 0 1158400 -408.45591 -408.45591 110.91002 -7.3185228 286.44644 53.602142 -408.45591 0 1158500 -408.45626 -408.45626 0.95577738 4.3890837 0.50603937 -2.027791 -408.45626 0 1158600 -408.45626 -408.45626 1.3282295 0.60985511 1.8524912 1.522342 -408.45626 0 1158700 -408.45626 -408.45626 0.016523745 0.10116123 0.0078817777 -0.059471769 -408.45626 0 1158800 -408.45626 -408.45626 -0.029007517 -0.03332521 -0.01109933 -0.04259801 -408.45626 0 1158860 -408.45626 -408.45626 -0.0031535 0.00093784602 0.01165181 -0.022050156 -408.45626 0 Loop time of 1.03831 on 1 procs for 494 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 = -408.451285999 -408.456260702 -408.456260702 Force two-norm initial, final = 0.915574 2.21266e-05 Force max component initial, final = 0.871963 1.8882e-05 Final line search alpha, max atom move = 1 1.8882e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83615 | 0.83615 | 0.83615 | 0.0 | 80.53 Neigh | 0.052892 | 0.052892 | 0.052892 | 0.0 | 5.09 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 2.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.05 Other | | 0.1178 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1158860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158860 -408.53642 -408.53642 -308.8432 67.752572 -34.478582 -959.80359 -408.53642 0 1158900 -408.54062 -408.54062 21.762035 19.31715 18.772813 27.196141 -408.54062 0 1159000 -408.54088 -408.54088 3.9066204 6.5232458 -2.0766086 7.2732239 -408.54088 0 1159100 -408.54089 -408.54089 0.37292185 0.11152313 0.39480898 0.61243345 -408.54089 0 1159200 -408.54089 -408.54089 0.70698537 -0.054821299 1.1289143 1.0468631 -408.54089 0 1159300 -408.54089 -408.54089 -0.32679833 0.16204096 -0.94666214 -0.1957738 -408.54089 0 1159400 -408.54089 -408.54089 -0.42329795 -0.10087906 -0.72774301 -0.44127178 -408.54089 0 1159500 -408.54089 -408.54089 -0.88757115 -1.2500524 -1.3009244 -0.11173671 -408.54089 0 1159600 -408.54089 -408.54089 -0.19233017 -0.23935121 -0.18041828 -0.15722104 -408.54089 0 1159641 -408.54089 -408.54089 0.0026607837 0.014969536 0.023929025 -0.030916209 -408.54089 0 Loop time of 1.26251 on 1 procs for 781 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 = -408.536424113 -408.540891113 -408.540891113 Force two-norm initial, final = 0.860574 4.27526e-05 Force max component initial, final = 0.821495 2.64663e-05 Final line search alpha, max atom move = 1 2.64663e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 83.28 Neigh | 0.051228 | 0.051228 | 0.051228 | 0.0 | 4.06 Comm | 0.043053 | 0.043053 | 0.043053 | 0.0 | 3.41 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1158 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1159641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159641 -408.61118 -408.61118 -265.98339 19.986474 8.2349594 -826.17159 -408.61118 0 1159700 -408.61446 -408.61446 -38.826069 33.210065 -92.626285 -57.061987 -408.61446 0 1159800 -408.61453 -408.61453 0.27711549 -0.50706002 0.61164438 0.72676212 -408.61453 0 1159900 -408.61453 -408.61453 -0.21327199 0.027070118 0.14853054 -0.81541664 -408.61453 0 1160000 -408.61453 -408.61453 0.0029365602 0.039524196 -0.028076956 -0.0026375601 -408.61453 0 1160100 -408.61453 -408.61453 -0.00024965939 0.00058595811 0.00037349824 -0.0017084345 -408.61453 0 1160200 -408.61453 -408.61453 -6.8256368e-06 -1.0318643e-05 -9.8891736e-07 -9.1693499e-06 -408.61453 0 1160262 -408.61453 -408.61453 -0.00019849938 -0.0002014295 -0.00014643896 -0.0002476297 -408.61453 0 Loop time of 0.795807 on 1 procs for 621 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 = -408.611179566 -408.614528414 -408.614528414 Force two-norm initial, final = 0.73956 3.16426e-07 Force max component initial, final = 0.706924 2.11926e-07 Final line search alpha, max atom move = 1 2.11926e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66439 | 0.66439 | 0.66439 | 0.0 | 83.49 Neigh | 0.044681 | 0.044681 | 0.044681 | 0.0 | 5.61 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.81 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.08 Other | | 0.0636 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1160262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160262 -408.66884 -408.66884 -203.25651 -41.153276 58.140708 -626.75695 -408.66884 0 1160271 -408.67059 -408.67059 53.800277 16.73849 84.202527 60.459814 -408.67059 0 Loop time of 0.0386288 on 1 procs for 9 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.668836068 -408.670589644 -408.670589644 Force two-norm initial, final = 0.564573 0.104239 Force max component initial, final = 0.536169 0.0720145 Final line search alpha, max atom move = 8.46207e-07 6.09392e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030556 | 0.030556 | 0.030556 | 0.0 | 79.10 Neigh | 0.0037348 | 0.0037348 | 0.0037348 | 0.0 | 9.67 Comm | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.00306 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160271 -408.70236 -408.70236 -64.50841 -84.146664 196.49626 -305.87482 -408.70236 0 1160300 -408.70399 -408.70399 -56.087381 -3.2053762 -20.464994 -144.59177 -408.70399 0 1160400 -408.70473 -408.70473 -0.75590566 0.81111694 -2.3196475 -0.75918643 -408.70473 0 1160500 -408.70473 -408.70473 0.021431085 -0.3557159 -0.077819737 0.49782889 -408.70473 0 1160600 -408.70473 -408.70473 0.045527159 0.31550535 -0.047829149 -0.13109473 -408.70473 0 1160700 -408.70473 -408.70473 -0.00038284584 -0.011976141 0.0052364377 0.0055911658 -408.70473 0 1160800 -408.70473 -408.70473 -0.00010311213 0.00015629605 -0.00033352718 -0.00013210527 -408.70473 0 1160900 -408.70473 -408.70473 2.4064956e-09 5.7603924e-09 1.7537078e-10 1.2837238e-09 -408.70473 0 1160913 -408.70473 -408.70473 -1.336206e-08 -1.1235657e-08 -1.5242111e-08 -1.3608411e-08 -408.70473 0 Loop time of 1.51221 on 1 procs for 642 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 = -408.702356846 -408.704730899 -408.704730899 Force two-norm initial, final = 0.340307 2.23629e-11 Force max component initial, final = 0.261613 1.30339e-11 Final line search alpha, max atom move = 1 1.30339e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 81.02 Neigh | 0.14508 | 0.14508 | 0.14508 | 0.0 | 9.59 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 3.13 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.04 Other | | 0.09374 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1160913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160913 -408.71329 -408.71329 -33.561759 -174.88409 168.25159 -94.052779 -408.71329 0 1161000 -408.71336 -408.71336 -0.15478143 -1.2331743 0.66237995 0.10645006 -408.71336 0 1161100 -408.71336 -408.71336 0.017718912 0.025464082 0.048300447 -0.020607793 -408.71336 0 1161200 -408.71336 -408.71336 -0.0032161508 -0.0031440917 -0.0029545003 -0.0035498606 -408.71336 0 1161300 -408.71336 -408.71336 0.00036887986 0.00037189865 0.0003478151 0.00038692584 -408.71336 0 1161383 -408.71336 -408.71336 -4.041098e-10 -9.2768113e-09 3.4681182e-09 4.5963637e-09 -408.71336 0 Loop time of 0.909636 on 1 procs for 470 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.713293804 -408.713357041 -408.713357041 Force two-norm initial, final = 0.224019 1.14239e-11 Force max component initial, final = 0.149568 7.93474e-12 Final line search alpha, max atom move = 1 7.93474e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73925 | 0.73925 | 0.73925 | 0.0 | 81.27 Neigh | 0.018476 | 0.018476 | 0.018476 | 0.0 | 2.03 Comm | 0.062029 | 0.062029 | 0.062029 | 0.0 | 6.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.08931 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1161383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161383 -408.69811 -408.69811 53.699494 -233.71987 212.39439 182.42396 -408.69811 0 1161400 -408.69827 -408.69827 27.343085 12.813444 48.443498 20.772313 -408.69827 0 1161500 -408.69829 -408.69829 -4.3835722 -5.692569 -5.3919417 -2.0662058 -408.69829 0 1161600 -408.6983 -408.6983 -0.054203909 -0.49253931 0.12765773 0.20226985 -408.6983 0 1161700 -408.6983 -408.6983 0.026837277 -0.0045593832 0.18722052 -0.1021493 -408.6983 0 1161800 -408.6983 -408.6983 -7.4550637e-05 -0.00052544755 0.0003679232 -6.6127562e-05 -408.6983 0 1161842 -408.6983 -408.6983 -2.1401494e-05 0.00094739931 -0.00093362967 -7.7974118e-05 -408.6983 0 Loop time of 0.661148 on 1 procs for 459 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 = -408.698106899 -408.698295643 -408.698295643 Force two-norm initial, final = 0.315391 1.1535e-06 Force max component initial, final = 0.199881 8.1045e-07 Final line search alpha, max atom move = 1 8.1045e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56629 | 0.56629 | 0.56629 | 0.0 | 85.65 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 2.98 Comm | 0.028201 | 0.028201 | 0.028201 | 0.0 | 4.27 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.08 Other | | 0.04636 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1161842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161842 -408.66333 -408.66333 126.79505 -264.16232 246.41605 398.13143 -408.66333 0 1161900 -408.6641 -408.6641 -11.333461 -20.024542 7.3208598 -21.296701 -408.6641 0 1162000 -408.66412 -408.66412 -0.032209699 -0.16123792 -0.07462756 0.13923639 -408.66412 0 1162100 -408.66412 -408.66412 -0.012257557 0.047835678 -0.27298672 0.18837837 -408.66412 0 1162200 -408.66412 -408.66412 0.1402291 0.15752732 0.12578033 0.13737965 -408.66412 0 1162300 -408.66412 -408.66412 0.0012946882 0.0013070797 0.0014725166 0.0011044684 -408.66412 0 1162400 -408.66412 -408.66412 2.0397408e-05 1.6607152e-05 2.3961603e-05 2.0623469e-05 -408.66412 0 1162500 -408.66412 -408.66412 5.4330557e-09 -2.2020334e-08 5.8568406e-08 -2.0248905e-08 -408.66412 0 1162593 -408.66412 -408.66412 1.3824895e-09 -4.8698674e-10 1.1235181e-10 4.5221035e-09 -408.66412 0 Loop time of 1.40908 on 1 procs for 751 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 = -408.663334819 -408.664123891 -408.664123891 Force two-norm initial, final = 0.471878 5.2565e-12 Force max component initial, final = 0.340502 3.86716e-12 Final line search alpha, max atom move = 1 3.86716e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2202 | 1.2202 | 1.2202 | 0.0 | 86.59 Neigh | 0.022317 | 0.022317 | 0.022317 | 0.0 | 1.58 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 1.70 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.1417 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1162593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162593 -408.61613 -408.61613 175.7903 -280.65078 258.85758 549.16408 -408.61613 0 1162600 -408.61713 -408.61713 50.697281 20.311331 69.84916 61.931352 -408.61713 0 1162700 -408.61756 -408.61756 -8.0551285 -10.66116 -16.194521 2.6902952 -408.61756 0 1162800 -408.61757 -408.61757 -0.052913461 0.028625678 -0.10610844 -0.08125762 -408.61757 0 1162900 -408.61757 -408.61757 0.096089979 0.028677755 -0.087858185 0.34745037 -408.61757 0 1163000 -408.61757 -408.61757 0.0081978993 0.013578707 -0.010233996 0.021248987 -408.61757 0 1163100 -408.61757 -408.61757 -0.00035240667 -0.00052745928 -0.00033889337 -0.00019086737 -408.61757 0 1163200 -408.61757 -408.61757 3.2253637e-06 8.9390028e-06 5.0920262e-07 2.2788575e-07 -408.61757 0 1163300 -408.61757 -408.61757 -3.7809999e-10 3.7727963e-10 1.6782665e-10 -1.6794062e-09 -408.61757 0 1163315 -408.61757 -408.61757 -2.8579269e-09 -3.5000303e-09 -3.0917322e-09 -1.9820181e-09 -408.61757 0 Loop time of 1.1519 on 1 procs for 722 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 = -408.616134661 -408.617571088 -408.617571088 Force two-norm initial, final = 0.590531 4.91898e-12 Force max component initial, final = 0.469719 2.99499e-12 Final line search alpha, max atom move = 1 2.99499e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98318 | 0.98318 | 0.98318 | 0.0 | 85.35 Neigh | 0.045926 | 0.045926 | 0.045926 | 0.0 | 3.99 Comm | 0.036319 | 0.036319 | 0.036319 | 0.0 | 3.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.08557 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1163315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163315 -408.66098 -408.66098 -161.85626 -45.559896 56.744888 -496.75377 -408.66098 0 1163400 -408.66221 -408.66221 -2.8782187 3.8309711 -9.892423 -2.5732043 -408.66221 0 1163500 -408.66222 -408.66222 0.86297849 0.029046677 1.2938935 1.2659952 -408.66222 0 1163600 -408.66222 -408.66222 0.011567541 0.057919712 0.065614795 -0.088831885 -408.66222 0 1163700 -408.66222 -408.66222 -0.00061843195 -0.001283872 -0.00064522627 7.3802472e-05 -408.66222 0 1163800 -408.66222 -408.66222 -8.9376141e-06 -4.3442072e-06 -1.0972059e-05 -1.1496576e-05 -408.66222 0 1163854 -408.66222 -408.66222 2.8249797e-06 -6.7068628e-07 -3.4724991e-06 1.2618125e-05 -408.66222 0 Loop time of 0.817779 on 1 procs for 539 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 = -408.660982893 -408.662215676 -408.662215676 Force two-norm initial, final = 0.449807 1.15278e-08 Force max component initial, final = 0.42495 1.07954e-08 Final line search alpha, max atom move = 1 1.07954e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66373 | 0.66373 | 0.66373 | 0.0 | 81.16 Neigh | 0.071738 | 0.071738 | 0.071738 | 0.0 | 8.77 Comm | 0.030511 | 0.030511 | 0.030511 | 0.0 | 3.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.05117 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163854 -408.61303 -408.61303 181.1578 -297.80446 278.09561 563.18227 -408.61303 0 1163900 -408.61447 -408.61447 78.465941 84.473955 85.196573 65.727295 -408.61447 0 1164000 -408.61453 -408.61453 1.9007774 1.8190273 2.2737655 1.6095392 -408.61453 0 1164100 -408.61453 -408.61453 0.95770141 2.1442351 0.59617108 0.13269803 -408.61453 0 1164200 -408.61453 -408.61453 1.1513874 1.6074268 0.74611119 1.1006243 -408.61453 0 1164300 -408.61453 -408.61453 0.00015535893 0.001482604 0.0009980941 -0.0020146214 -408.61453 0 1164400 -408.61453 -408.61453 2.0049817e-05 1.0579299e-05 -5.4832259e-05 0.00010440241 -408.61453 0 1164500 -408.61453 -408.61453 2.7839657e-08 4.1913034e-07 2.6153451e-07 -5.9714588e-07 -408.61453 0 1164536 -408.61453 -408.61453 -1.0648311e-07 -1.7017535e-07 -9.8958879e-08 -5.0315102e-08 -408.61453 0 Loop time of 1.01785 on 1 procs for 682 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 = -408.613029213 -408.614533301 -408.614533301 Force two-norm initial, final = 0.613212 1.75061e-10 Force max component initial, final = 0.481712 1.45621e-10 Final line search alpha, max atom move = 1 1.45621e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86575 | 0.86575 | 0.86575 | 0.0 | 85.06 Neigh | 0.035174 | 0.035174 | 0.035174 | 0.0 | 3.46 Comm | 0.023111 | 0.023111 | 0.023111 | 0.0 | 2.27 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.06 Other | | 0.09304 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1164536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164536 -408.56413 -408.56413 186.82823 -274.56127 255.97246 579.0735 -408.56413 0 1164538 -408.56421 -408.56421 22.508649 -312.46214 90.364355 289.62373 -408.56421 0 Loop time of 0.023845 on 1 procs for 2 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.564132158 -408.564205189 -408.564205189 Force two-norm initial, final = 0.610484 0.403401 Force max component initial, final = 0.495375 0.267346 Final line search alpha, max atom move = 7.13439e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019495 | 0.019495 | 0.019495 | 0.0 | 81.76 Neigh | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 8.00 Comm | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001716 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1164538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164538 -408.51366 -408.51366 211.51349 -564.14996 325.65175 873.03868 -408.51366 0 1164600 -408.51946 -408.51946 5.5286671 7.6006592 15.927881 -6.9425389 -408.51946 0 1164700 -408.51957 -408.51957 5.3184581 4.7669407 8.4103951 2.7780385 -408.51957 0 1164800 -408.51957 -408.51957 0.43879678 0.41903971 0.41875428 0.47859636 -408.51957 0 1164900 -408.51957 -408.51957 -0.0029774078 -0.0073431921 -0.0029083229 0.0013192915 -408.51957 0 1164999 -408.51957 -408.51957 0.021736812 0.021150768 0.029632608 0.014427061 -408.51957 0 Loop time of 0.765719 on 1 procs for 461 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 = -408.513656005 -408.51957413 -408.51957413 Force two-norm initial, final = 0.981879 3.3545e-05 Force max component initial, final = 0.746938 2.53523e-05 Final line search alpha, max atom move = 1 2.53523e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62703 | 0.62703 | 0.62703 | 0.0 | 81.89 Neigh | 0.044368 | 0.044368 | 0.044368 | 0.0 | 5.79 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 4.00 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.06 Other | | 0.06313 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 85 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 : 1164999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164999 -408.47926 -408.47926 154.55415 -189.11444 178.35007 474.42683 -408.47926 0 1165000 -408.47932 -408.47932 -189.92485 -290.37891 -149.24769 -130.14794 -408.47932 0 1165100 -408.48027 -408.48027 -0.64542867 -6.1342624 -0.51504414 4.7130206 -408.48027 0 1165200 -408.48027 -408.48027 -0.89265131 -0.76065974 -1.0376009 -0.87969333 -408.48027 0 1165300 -408.48027 -408.48027 -0.87179361 -0.66380259 -0.93979661 -1.0117816 -408.48027 0 1165400 -408.48027 -408.48027 -0.084124078 -0.55402798 0.23540082 0.066254929 -408.48027 0 1165500 -408.48027 -408.48027 -0.001457018 0.0049990643 -0.0081705612 -0.001199557 -408.48027 0 1165600 -408.48027 -408.48027 -5.4375568e-07 1.6157568e-08 -7.1694379e-07 -9.3048082e-07 -408.48027 0 1165700 -408.48027 -408.48027 -1.1889964e-08 -1.6188297e-07 -9.0708546e-08 2.1692163e-07 -408.48027 0 1165794 -408.48027 -408.48027 2.8858484e-09 3.1883127e-09 1.3522823e-09 4.1169503e-09 -408.48027 0 Loop time of 1.07222 on 1 procs for 795 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 = -408.479256151 -408.480271797 -408.480271797 Force two-norm initial, final = 0.47924 5.35649e-12 Force max component initial, final = 0.405975 3.52264e-12 Final line search alpha, max atom move = 1 3.52264e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93957 | 0.93957 | 0.93957 | 0.0 | 87.63 Neigh | 0.028872 | 0.028872 | 0.028872 | 0.0 | 2.69 Comm | 0.026597 | 0.026597 | 0.026597 | 0.0 | 2.48 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.07 Other | | 0.07626 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1165794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165794 -408.44973 -408.44973 118.35086 -139.71371 132.24661 362.51968 -408.44973 0 1165800 -408.45013 -408.45013 -39.512182 -29.142486 -74.180138 -15.213921 -408.45013 0 1165900 -408.45031 -408.45031 -2.9834258 -3.8260979 -3.2026743 -1.9215052 -408.45031 0 1166000 -408.45032 -408.45032 -1.5336653 -0.50657694 -1.1122653 -2.9821537 -408.45032 0 1166100 -408.45032 -408.45032 0.023201833 0.023041655 -0.070274771 0.11683862 -408.45032 0 1166200 -408.45032 -408.45032 -0.00051207633 0.023276847 -0.0065106624 -0.018302414 -408.45032 0 1166300 -408.45032 -408.45032 -1.2698623e-07 -3.0879276e-07 1.5039013e-07 -2.2255607e-07 -408.45032 0 1166400 -408.45032 -408.45032 -9.0358897e-09 -3.5838927e-08 5.9501089e-08 -5.0769831e-08 -408.45032 0 1166409 -408.45032 -408.45032 -6.6851969e-08 -6.398701e-08 -6.6345026e-08 -7.0223871e-08 -408.45032 0 Loop time of 1.23868 on 1 procs for 615 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 = -408.449727685 -408.450318922 -408.450318922 Force two-norm initial, final = 0.363659 9.92619e-11 Force max component initial, final = 0.310254 6.00958e-11 Final line search alpha, max atom move = 1 6.00958e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 84.13 Neigh | 0.027337 | 0.027337 | 0.027337 | 0.0 | 2.21 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 3.70 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.1226 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166409 -408.43101 -408.43101 75.620292 -85.903784 82.343152 230.42151 -408.43101 0 1166500 -408.43125 -408.43125 -3.5716842 -5.7419895 -1.7992526 -3.1738106 -408.43125 0 1166600 -408.43125 -408.43125 -0.0021570653 -0.16557893 0.17654452 -0.017436784 -408.43125 0 1166700 -408.43125 -408.43125 0.030435059 0.067991307 0.0047641941 0.018549676 -408.43125 0 1166800 -408.43125 -408.43125 -0.00019191567 -0.0012067315 -0.00096917809 0.0016001626 -408.43125 0 1166900 -408.43125 -408.43125 -1.660976e-07 -4.2184833e-07 -1.3653962e-07 6.0095145e-08 -408.43125 0 1167000 -408.43125 -408.43125 2.2160006e-08 5.3648303e-09 3.3243112e-08 2.7872075e-08 -408.43125 0 1167067 -408.43125 -408.43125 5.0372774e-09 1.3835156e-08 5.5909986e-09 -4.3143228e-09 -408.43125 0 Loop time of 0.875635 on 1 procs for 658 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 = -408.431010473 -408.431249727 -408.431249727 Force two-norm initial, final = 0.229854 1.42748e-11 Force max component initial, final = 0.197221 1.18433e-11 Final line search alpha, max atom move = 1 1.18433e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77266 | 0.77266 | 0.77266 | 0.0 | 88.24 Neigh | 0.01468 | 0.01468 | 0.01468 | 0.0 | 1.68 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 2.49 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.08 Other | | 0.06566 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 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 : 1167067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167067 -408.4239 -408.4239 29.292489 -31.343869 31.487462 87.733873 -408.4239 0 1167100 -408.42394 -408.42394 -0.57786897 -0.3025324 -0.97691215 -0.45416235 -408.42394 0 1167200 -408.42394 -408.42394 0.064931247 0.28714843 -0.10785659 0.015501899 -408.42394 0 1167300 -408.42394 -408.42394 0.00049448085 -0.00023871602 0.00070026676 0.0010218918 -408.42394 0 1167400 -408.42394 -408.42394 7.5974523e-07 -1.091834e-05 7.5101754e-06 5.6874008e-06 -408.42394 0 1167500 -408.42394 -408.42394 1.564712e-07 1.4479277e-07 1.6723767e-07 1.5738317e-07 -408.42394 0 1167573 -408.42394 -408.42394 1.043012e-08 -3.4102087e-09 7.3675816e-09 2.7332986e-08 -408.42394 0 Loop time of 0.987504 on 1 procs for 506 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 = -408.423902994 -408.423937949 -408.423937949 Force two-norm initial, final = 0.0871914 2.50426e-11 Force max component initial, final = 0.0750976 2.33959e-11 Final line search alpha, max atom move = 1 2.33959e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86936 | 0.86936 | 0.86936 | 0.0 | 88.04 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 2.10 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 1.69 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.08006 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 1167573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167573 -408.42949 -408.42949 -23.006796 16.993934 -22.23423 -63.780093 -408.42949 0 1167600 -408.42951 -408.42951 1.7516538 1.2915383 1.4594642 2.5039591 -408.42951 0 1167700 -408.42951 -408.42951 -0.040061654 0.028526313 0.18225964 -0.33097091 -408.42951 0 1167800 -408.42951 -408.42951 -0.15169439 -0.074159361 -0.30383813 -0.077085688 -408.42951 0 1167900 -408.42951 -408.42951 -0.0056799214 0.02835986 -0.067193652 0.021794028 -408.42951 0 1168000 -408.42951 -408.42951 0.00011222276 9.6543654e-05 0.0001243485 0.00011577612 -408.42951 0 1168100 -408.42951 -408.42951 1.6274667e-08 1.5931749e-08 1.7066643e-08 1.582561e-08 -408.42951 0 1168200 -408.42951 -408.42951 7.3899203e-09 7.9230926e-09 1.1248172e-08 2.9984963e-09 -408.42951 0 1168204 -408.42951 -408.42951 5.4020157e-10 3.4752503e-09 -6.8790632e-10 -1.1667393e-09 -408.42951 0 Loop time of 1.05505 on 1 procs for 631 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 = -408.429491236 -408.429507938 -408.429507938 Force two-norm initial, final = 0.0615217 3.44832e-12 Force max component initial, final = 0.0545953 2.97468e-12 Final line search alpha, max atom move = 1 2.97468e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94757 | 0.94757 | 0.94757 | 0.0 | 89.81 Neigh | 0.0046749 | 0.0046749 | 0.0046749 | 0.0 | 0.44 Comm | 0.036899 | 0.036899 | 0.036899 | 0.0 | 3.50 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.06509 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1168204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168204 -408.44606 -408.44606 -64.290698 75.060759 -69.092561 -198.84029 -408.44606 0 1168300 -408.44624 -408.44624 -0.82892903 -4.7350165 0.76112744 1.487102 -408.44624 0 1168400 -408.44624 -408.44624 -0.49518691 -0.039139987 -1.014869 -0.43155175 -408.44624 0 1168500 -408.44624 -408.44624 -0.15094013 -0.22046229 -0.27644378 0.044085668 -408.44624 0 1168600 -408.44624 -408.44624 -0.0069907849 0.065864583 0.048250734 -0.13508767 -408.44624 0 1168649 -408.44624 -408.44624 0.00066462715 0.00054217095 -0.0013966156 0.0028483261 -408.44624 0 Loop time of 1.18146 on 1 procs for 445 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 = -408.446059675 -408.446240709 -408.446240709 Force two-norm initial, final = 0.197988 7.3108e-06 Force max component initial, final = 0.170202 2.43818e-06 Final line search alpha, max atom move = 1 2.43818e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 86.07 Neigh | 0.021718 | 0.021718 | 0.021718 | 0.0 | 1.84 Comm | 0.048845 | 0.048845 | 0.048845 | 0.0 | 4.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.04 Other | | 0.09333 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1168649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168649 -408.4736 -408.4736 -106.1313 125.85017 -116.7435 -327.50055 -408.4736 0 1168700 -408.47409 -408.47409 -1.0609245 -16.339336 11.431436 1.7251259 -408.47409 0 1168800 -408.4741 -408.4741 -2.139171 -2.2964885 -1.0281195 -3.092905 -408.4741 0 1168900 -408.4741 -408.4741 -0.8973514 -1.4946216 0.087715601 -1.2851482 -408.4741 0 1169000 -408.4741 -408.4741 -0.50864533 -0.84568922 -0.13817985 -0.54206691 -408.4741 0 1169100 -408.4741 -408.4741 0.010947921 0.016489135 0.00585988 0.010494749 -408.4741 0 1169200 -408.4741 -408.4741 2.0175705e-05 9.0283024e-05 -0.00028564726 0.00025589135 -408.4741 0 1169300 -408.4741 -408.4741 5.1380368e-07 8.6438311e-06 -5.610128e-06 -1.492292e-06 -408.4741 0 1169400 -408.4741 -408.4741 -3.3640644e-07 -2.1368663e-07 -4.7431527e-07 -3.2121743e-07 -408.4741 0 1169458 -408.4741 -408.4741 -2.0131889e-08 9.5790551e-09 -1.243058e-08 -5.7544141e-08 -408.4741 0 Loop time of 1.35876 on 1 procs for 809 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.473603215 -408.474102178 -408.474102178 Force two-norm initial, final = 0.327554 7.55125e-11 Force max component initial, final = 0.280316 4.92564e-11 Final line search alpha, max atom move = 1 4.92564e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 82.58 Neigh | 0.06821 | 0.06821 | 0.06821 | 0.0 | 5.02 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 2.06 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1395 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1169458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169458 -408.51139 -408.51139 -145.25265 171.48418 -160.70577 -446.53635 -408.51139 0 1169500 -408.51226 -408.51226 -4.0378737 -5.3733218 1.1615852 -7.9018845 -408.51226 0 1169600 -408.51231 -408.51231 0.046970128 0.8054109 0.46068327 -1.1251838 -408.51231 0 1169700 -408.51231 -408.51231 0.20479133 -0.39534257 0.3509225 0.65879406 -408.51231 0 1169800 -408.51231 -408.51231 0.10433043 0.18182712 0.089852854 0.041311304 -408.51231 0 1169900 -408.51231 -408.51231 0.023151327 0.18322736 0.013223111 -0.12699649 -408.51231 0 1170000 -408.51231 -408.51231 -3.6637944e-05 -0.00014479661 -0.00010595616 0.00014083894 -408.51231 0 1170100 -408.51231 -408.51231 1.7297361e-05 1.5360037e-05 4.5511237e-05 -8.979192e-06 -408.51231 0 Loop time of 1.0073 on 1 procs for 642 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 = -408.511391969 -408.512307793 -408.512307793 Force two-norm initial, final = 0.446496 4.21605e-08 Force max component initial, final = 0.382166 3.89483e-08 Final line search alpha, max atom move = 1 3.89483e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87562 | 0.87562 | 0.87562 | 0.0 | 86.93 Neigh | 0.031996 | 0.031996 | 0.031996 | 0.0 | 3.18 Comm | 0.035814 | 0.035814 | 0.035814 | 0.0 | 3.56 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.06311 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1170100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170100 -408.55613 -408.55613 -167.63697 215.65975 -201.59156 -516.97911 -408.55613 0 1170200 -408.55741 -408.55741 -1.8814594 -4.4960908 -3.5156509 2.3673635 -408.55741 0 1170300 -408.55742 -408.55742 3.1309662 2.1751489 4.1784374 3.0393124 -408.55742 0 1170400 -408.55742 -408.55742 -0.084708461 -0.25904741 -0.0088212575 0.01374328 -408.55742 0 1170500 -408.55742 -408.55742 3.0163351e-05 3.0208151e-05 2.9308268e-05 3.0973633e-05 -408.55742 0 1170600 -408.55742 -408.55742 9.7520805e-08 1.8718613e-07 6.5584496e-08 3.9791792e-08 -408.55742 0 1170645 -408.55742 -408.55742 -3.0158057e-08 -1.3525794e-07 6.2148989e-10 4.4162282e-08 -408.55742 0 Loop time of 0.968161 on 1 procs for 545 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 = -408.556134085 -408.557420411 -408.557420411 Force two-norm initial, final = 0.526926 1.22404e-10 Force max component initial, final = 0.442398 1.15705e-10 Final line search alpha, max atom move = 1 1.15705e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75384 | 0.75384 | 0.75384 | 0.0 | 77.86 Neigh | 0.10572 | 0.10572 | 0.10572 | 0.0 | 10.92 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 2.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.06 Other | | 0.0864 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1170645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170645 -408.60548 -408.60548 -182.70103 247.81445 -235.64648 -560.27107 -408.60548 0 1170700 -408.60697 -408.60697 24.998206 7.8473572 51.864613 15.282646 -408.60697 0 1170800 -408.60701 -408.60701 2.7374913 -0.072714944 3.7724954 4.5126935 -408.60701 0 1170900 -408.60701 -408.60701 0.055935123 -0.010873533 0.17200809 0.0066708072 -408.60701 0 1171000 -408.60701 -408.60701 0.0019467789 0.00088123104 0.016225924 -0.011266818 -408.60701 0 1171100 -408.60701 -408.60701 1.743614e-06 4.9557665e-05 -5.3594927e-05 9.2681035e-06 -408.60701 0 1171200 -408.60701 -408.60701 1.282048e-07 3.0231798e-09 1.3625779e-08 3.6796543e-07 -408.60701 0 1171272 -408.60701 -408.60701 1.603471e-08 1.5323641e-08 1.1227558e-08 2.1552931e-08 -408.60701 0 Loop time of 1.00627 on 1 procs for 627 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 = -408.605478877 -408.607011675 -408.607011675 Force two-norm initial, final = 0.580357 2.46709e-11 Force max component initial, final = 0.479375 1.84432e-11 Final line search alpha, max atom move = 1 1.84432e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85458 | 0.85458 | 0.85458 | 0.0 | 84.93 Neigh | 0.039797 | 0.039797 | 0.039797 | 0.0 | 3.95 Comm | 0.024292 | 0.024292 | 0.024292 | 0.0 | 2.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.08679 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1171272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171272 -408.65383 -408.65383 -173.86961 279.49525 -257.47507 -543.62901 -408.65383 0 1171300 -408.65518 -408.65518 41.797941 69.569224 39.496625 16.327973 -408.65518 0 1171400 -408.65532 -408.65532 2.81374 5.9179519 4.1267306 -1.6034624 -408.65532 0 1171500 -408.65532 -408.65532 0.12385554 -0.45765835 -0.32776638 1.1569914 -408.65532 0 1171600 -408.65532 -408.65532 0.039628896 -0.019841038 0.2198631 -0.081135372 -408.65532 0 1171700 -408.65532 -408.65532 0.0031233804 -0.0042753637 0.0081532821 0.0054922227 -408.65532 0 1171791 -408.65532 -408.65532 0.0009836845 -0.00041847132 0.002676367 0.00069315777 -408.65532 0 Loop time of 0.85847 on 1 procs for 519 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 = -408.653833774 -408.655324735 -408.655324735 Force two-norm initial, final = 0.585419 2.56311e-06 Force max component initial, final = 0.465064 2.28962e-06 Final line search alpha, max atom move = 1 2.28962e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74354 | 0.74354 | 0.74354 | 0.0 | 86.61 Neigh | 0.036656 | 0.036656 | 0.036656 | 0.0 | 4.27 Comm | 0.020191 | 0.020191 | 0.020191 | 0.0 | 2.35 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.07 Other | | 0.0574 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1171791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171791 -408.69664 -408.69664 -152.52864 285.14907 -270.22663 -472.50835 -408.69664 0 1171800 -408.69745 -408.69745 47.527976 11.748426 108.03224 22.803258 -408.69745 0 1171900 -408.69779 -408.69779 -3.049064 5.0101185 -8.0124068 -6.1449037 -408.69779 0 1172000 -408.69779 -408.69779 -0.048316406 0.032374948 -0.096594862 -0.080729304 -408.69779 0 1172100 -408.69779 -408.69779 -0.006142256 0.039787246 -0.082302056 0.024088042 -408.69779 0 1172200 -408.69779 -408.69779 1.2553656e-05 6.5822326e-05 -2.2766219e-05 -5.3951398e-06 -408.69779 0 1172234 -408.69779 -408.69779 7.0950088e-06 9.5684758e-06 3.8624251e-06 7.8541254e-06 -408.69779 0 Loop time of 0.64324 on 1 procs for 443 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 = -408.696642429 -408.697794826 -408.697794826 Force two-norm initial, final = 0.540415 1.42353e-08 Force max component initial, final = 0.404164 8.18097e-09 Final line search alpha, max atom move = 1 8.18097e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54665 | 0.54665 | 0.54665 | 0.0 | 84.98 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 4.23 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 2.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.08 Other | | 0.05169 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1172234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172234 -408.72644 -408.72644 -103.53615 281.36549 -264.92555 -327.04839 -408.72644 0 1172300 -408.72701 -408.72701 9.7180612 8.2550795 12.882223 8.0168809 -408.72701 0 1172400 -408.72702 -408.72702 1.2229375 1.5618327 1.3111903 0.79578935 -408.72702 0 1172500 -408.72702 -408.72702 0.98080342 1.497456 0.77701327 0.66794096 -408.72702 0 1172600 -408.72702 -408.72702 -0.030323466 0.0083341503 -0.029998112 -0.069306435 -408.72702 0 1172700 -408.72702 -408.72702 -0.00025246076 0.0012375165 -0.00026551899 -0.0017293798 -408.72702 0 1172800 -408.72702 -408.72702 -0.0031281156 -0.0038821178 0.00012245491 -0.0056246839 -408.72702 0 1172900 -408.72702 -408.72702 -0.001342092 -0.0022389293 -0.00063084251 -0.0011565041 -408.72702 0 1173000 -408.72702 -408.72702 -2.3012728e-06 -3.640492e-06 -7.6282497e-07 -2.5005014e-06 -408.72702 0 1173098 -408.72702 -408.72702 2.1877454e-09 -1.3880681e-09 4.1505745e-09 3.8007299e-09 -408.72702 0 Loop time of 1.23215 on 1 procs for 864 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 = -408.726435697 -408.727022752 -408.727022752 Force two-norm initial, final = 0.441766 6.19173e-12 Force max component initial, final = 0.279709 3.55023e-12 Final line search alpha, max atom move = 1 3.55023e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 86.53 Neigh | 0.02415 | 0.02415 | 0.02415 | 0.0 | 1.96 Comm | 0.031471 | 0.031471 | 0.031471 | 0.0 | 2.55 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.07 Other | | 0.1092 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1173098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173098 -408.73695 -408.73695 -34.703521 253.60533 -242.57637 -115.13953 -408.73695 0 1173100 -408.737 -408.737 -15.60803 -11.845194 -29.978959 -4.9999384 -408.737 0 1173200 -408.73706 -408.73706 -2.7164803 -2.4210621 -4.8978361 -0.83054282 -408.73706 0 1173300 -408.73706 -408.73706 -0.0056390005 -0.08772518 -0.18427469 0.25508287 -408.73706 0 1173400 -408.73706 -408.73706 0.00020164925 -0.0034616955 0.0027905164 0.0012761269 -408.73706 0 1173410 -408.73706 -408.73706 -0.0046542733 0.00076229618 0.00047092857 -0.015196045 -408.73706 0 Loop time of 0.4248 on 1 procs for 312 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 = -408.736946962 -408.73705976 -408.73705976 Force two-norm initial, final = 0.317336 1.33884e-05 Force max component initial, final = 0.216879 1.29958e-05 Final line search alpha, max atom move = 1 1.29958e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 85.52 Neigh | 0.012859 | 0.012859 | 0.012859 | 0.0 | 3.03 Comm | 0.011935 | 0.011935 | 0.011935 | 0.0 | 2.81 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.08 Other | | 0.03629 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1173410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173410 -408.72276 -408.72276 54.378879 207.15832 -200.17681 156.15512 -408.72276 0 1173500 -408.7229 -408.7229 1.3848103 2.0557839 1.6804945 0.4181524 -408.7229 0 1173600 -408.7229 -408.7229 0.6163048 0.30774435 0.99398878 0.54718128 -408.7229 0 1173700 -408.7229 -408.7229 0.29549522 0.19455544 0.6274854 0.064444826 -408.7229 0 1173800 -408.7229 -408.7229 -0.060005662 0.42484178 -0.5729962 -0.031862571 -408.7229 0 1173900 -408.7229 -408.7229 0.055486459 0.061909694 0.13881207 -0.034262384 -408.7229 0 1174000 -408.7229 -408.7229 0.024490308 0.03452845 0.032288776 0.006653697 -408.7229 0 1174100 -408.7229 -408.7229 -0.0011411275 -0.0059089518 -0.0037266712 0.0062122406 -408.7229 0 1174200 -408.7229 -408.7229 2.055464e-07 2.5901371e-06 2.7945263e-06 -4.7680242e-06 -408.7229 0 1174300 -408.7229 -408.7229 4.3644518e-09 3.985216e-09 6.8295324e-10 8.4251863e-09 -408.7229 0 1174337 -408.7229 -408.7229 4.2848006e-09 6.5090416e-09 7.6393326e-10 5.5814269e-09 -408.7229 0 Loop time of 1.35351 on 1 procs for 927 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 = -408.722759243 -408.722902315 -408.722902315 Force two-norm initial, final = 0.283308 7.76137e-12 Force max component initial, final = 0.177153 5.56566e-12 Final line search alpha, max atom move = 1 5.56566e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 87.32 Neigh | 0.00458 | 0.00458 | 0.00458 | 0.0 | 0.34 Comm | 0.034055 | 0.034055 | 0.034055 | 0.0 | 2.52 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.08 Other | | 0.1316 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1174337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174337 -408.68279 -408.68279 147.90475 142.92243 -150.3257 451.11752 -408.68279 0 1174400 -408.68373 -408.68373 -27.76927 -27.729234 -23.656429 -31.922147 -408.68373 0 1174500 -408.68374 -408.68374 0.18929215 2.1738746 -0.94887436 -0.65712383 -408.68374 0 1174600 -408.68374 -408.68374 -0.52967898 -0.6563842 -0.17083539 -0.76181733 -408.68374 0 1174700 -408.68374 -408.68374 -0.91380422 -0.93634658 -1.1239446 -0.68112143 -408.68374 0 1174800 -408.68374 -408.68374 -0.0024983815 0.0030200276 -0.011095041 0.00057986852 -408.68374 0 1174844 -408.68374 -408.68374 -0.0054089084 -0.0057391313 -0.004693425 -0.0057941689 -408.68374 0 Loop time of 0.90583 on 1 procs for 507 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 = -408.682788091 -408.683742299 -408.683742299 Force two-norm initial, final = 0.441347 8.07491e-06 Force max component initial, final = 0.385793 4.95461e-06 Final line search alpha, max atom move = 1 4.95461e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81541 | 0.81541 | 0.81541 | 0.0 | 90.02 Neigh | 0.022038 | 0.022038 | 0.022038 | 0.0 | 2.43 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 1.94 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.05018 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1174844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174844 -408.61984 -408.61984 234.7772 69.788952 -92.528544 727.0712 -408.61984 0 1174900 -408.62217 -408.62217 -4.8563222 -25.448086 4.2346123 6.6445071 -408.62217 0 1175000 -408.62225 -408.62225 -1.5441993 -1.4361976 -1.3362703 -1.86013 -408.62225 0 1175100 -408.62225 -408.62225 0.46393455 0.046860076 0.22612939 1.1188142 -408.62225 0 1175200 -408.62225 -408.62225 -0.0070621759 -0.16333723 -0.1370589 0.27920961 -408.62225 0 1175300 -408.62225 -408.62225 -0.05326955 -0.051859057 -0.087464086 -0.020485508 -408.62225 0 1175304 -408.62225 -408.62225 0.0055852121 0.0030454622 0.0066211573 0.0070890168 -408.62225 0 Loop time of 0.894435 on 1 procs for 460 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 = -408.619838995 -408.622245854 -408.622245854 Force two-norm initial, final = 0.658921 1.17211e-05 Force max component initial, final = 0.621857 6.06217e-06 Final line search alpha, max atom move = 1 6.06217e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75755 | 0.75755 | 0.75755 | 0.0 | 84.70 Neigh | 0.027154 | 0.027154 | 0.027154 | 0.0 | 3.04 Comm | 0.033074 | 0.033074 | 0.033074 | 0.0 | 3.70 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.05 Other | | 0.0761 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1175304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175304 -408.53964 -408.53964 305.8756 0.12660136 -37.325316 954.82551 -408.53964 0 1175400 -408.54366 -408.54366 10.835724 19.466391 2.5150472 10.525733 -408.54366 0 1175500 -408.54368 -408.54368 0.12003738 0.2030973 0.91600744 -0.75899259 -408.54368 0 1175600 -408.54368 -408.54368 0.77195288 -0.07651106 1.5654706 0.82689909 -408.54368 0 1175700 -408.54368 -408.54368 0.050259359 -0.33344538 -0.31800467 0.80222812 -408.54368 0 1175800 -408.54368 -408.54368 0.037953793 0.063309712 0.0059687081 0.044582958 -408.54368 0 1175900 -408.54368 -408.54368 1.8606922e-05 -0.00043443818 0.00077804615 -0.0002877872 -408.54368 0 1176000 -408.54368 -408.54368 -2.0049011e-05 -1.1998688e-05 -2.7940672e-05 -2.0207672e-05 -408.54368 0 1176100 -408.54368 -408.54368 3.5797654e-08 2.3164623e-08 4.7602474e-08 3.6625865e-08 -408.54368 0 1176154 -408.54368 -408.54368 -1.5053691e-07 -2.2098324e-07 -8.9556226e-08 -1.4107126e-07 -408.54368 0 Loop time of 1.41899 on 1 procs for 850 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 = -408.539644066 -408.543675869 -408.543675869 Force two-norm initial, final = 0.855607 2.37698e-10 Force max component initial, final = 0.816801 1.89115e-10 Final line search alpha, max atom move = 1 1.89115e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 84.91 Neigh | 0.056267 | 0.056267 | 0.056267 | 0.0 | 3.97 Comm | 0.047235 | 0.047235 | 0.047235 | 0.0 | 3.33 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1094 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176154 -408.44905 -408.44905 356.34074 -57.66084 8.8104448 1117.8726 -408.44905 0 1176200 -408.45417 -408.45417 -14.019313 -11.421864 -4.8670295 -25.769044 -408.45417 0 1176300 -408.45437 -408.45437 -0.2034319 3.7358952 -0.28998715 -4.0562038 -408.45437 0 1176400 -408.45437 -408.45437 0.069168022 -0.87431278 0.56783303 0.51398382 -408.45437 0 1176500 -408.45437 -408.45437 0.079271661 0.093229894 0.063961697 0.080623393 -408.45437 0 1176600 -408.45437 -408.45437 7.5338693e-06 -5.1149921e-05 5.986087e-05 1.3890659e-05 -408.45437 0 1176672 -408.45437 -408.45437 5.431957e-07 5.4645268e-07 5.1558642e-07 5.6754801e-07 -408.45437 0 Loop time of 0.939379 on 1 procs for 518 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 = -408.449047667 -408.454366646 -408.454366646 Force two-norm initial, final = 1.00093 8.21052e-10 Force max component initial, final = 0.956512 4.85524e-10 Final line search alpha, max atom move = 1 4.85524e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81818 | 0.81818 | 0.81818 | 0.0 | 87.10 Neigh | 0.040494 | 0.040494 | 0.040494 | 0.0 | 4.31 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 2.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.05927 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1176672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176672 -408.35592 -408.35592 376.09983 -97.278033 42.671574 1182.906 -408.35592 0 1176700 -408.36132 -408.36132 151.81485 279.10693 151.32172 25.015904 -408.36132 0 1176747 -408.36167 -408.36167 48.185036 166.27836 64.281557 -86.004807 -408.36167 0 Loop time of 0.16055 on 1 procs for 75 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.355923906 -408.361666303 -408.361666303 Force two-norm initial, final = 1.0615 0.169647 Force max component initial, final = 1.01245 0.142405 Final line search alpha, max atom move = 2.67876e-07 3.8147e-08 Iterations, force evaluations = 75 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10836 | 0.10836 | 0.10836 | 0.0 | 67.49 Neigh | 0.034846 | 0.034846 | 0.034846 | 0.0 | 21.70 Comm | 0.005908 | 0.005908 | 0.005908 | 0.0 | 3.68 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.07 Other | | 0.01131 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 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 : 1176747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176747 -408.26515 -408.26515 422.97793 39.305167 130.82193 1098.8067 -408.26515 0 1176800 -408.27088 -408.27088 0.77064112 23.852113 0.33696674 -21.877156 -408.27088 0 1176900 -408.27141 -408.27141 1.2663475 0.71790679 7.9964414 -4.9153057 -408.27141 0 1177000 -408.27141 -408.27141 1.8835905 0.18833065 3.1256037 2.3368372 -408.27141 0 1177100 -408.27141 -408.27141 15.772779 24.950352 9.6813421 12.686644 -408.27141 0 1177200 -408.27141 -408.27141 -0.10611465 -0.12408222 -0.10619217 -0.088069557 -408.27141 0 1177300 -408.27141 -408.27141 -0.067491988 -0.097218623 -0.031622674 -0.073634667 -408.27141 0 1177400 -408.27141 -408.27141 -0.08009232 -0.036191497 -0.10683562 -0.097249847 -408.27141 0 1177500 -408.27141 -408.27141 -7.7761952e-05 0.00061475271 -0.0010081727 0.00016013411 -408.27141 0 1177600 -408.27141 -408.27141 -5.0220601e-09 -1.3069946e-07 -1.030544e-08 1.2593872e-07 -408.27141 0 1177669 -408.27141 -408.27141 -1.780011e-08 -3.4606183e-08 -2.8080201e-10 -1.8513345e-08 -408.27141 0 Loop time of 1.6272 on 1 procs for 922 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 = -408.265150461 -408.271414489 -408.271414489 Force two-norm initial, final = 0.995181 3.38481e-11 Force max component initial, final = 0.940742 2.96424e-11 Final line search alpha, max atom move = 1 2.96424e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 84.41 Neigh | 0.069554 | 0.069554 | 0.069554 | 0.0 | 4.27 Comm | 0.034807 | 0.034807 | 0.034807 | 0.0 | 2.14 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.1482 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 93 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 : 1177669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177669 -408.1826 -408.1826 350.88784 -137.29676 73.957782 1116.0025 -408.1826 0 1177700 -408.18719 -408.18719 -32.955695 74.187936 -167.99142 -5.0636011 -408.18719 0 1177800 -408.18768 -408.18768 -2.941813 8.1853806 -8.0308557 -8.9799638 -408.18768 0 1177900 -408.18768 -408.18768 1.2387851 3.4367832 1.7624172 -1.4828451 -408.18768 0 1178000 -408.18768 -408.18768 0.0089244989 -0.39737024 0.046315691 0.37782805 -408.18768 0 1178100 -408.18768 -408.18768 -0.037681642 -0.027849537 -0.080915592 -0.0042797959 -408.18768 0 1178200 -408.18768 -408.18768 0.003171515 0.0030583005 0.0052860524 0.0011701922 -408.18768 0 1178300 -408.18768 -408.18768 5.7091339e-06 2.5834155e-05 -8.8561518e-05 7.9854765e-05 -408.18768 0 1178373 -408.18768 -408.18768 -1.4143592e-07 -1.2571764e-07 -1.4211241e-07 -1.5647771e-07 -408.18768 0 Loop time of 1.11545 on 1 procs for 704 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 = -408.182604097 -408.187684529 -408.187684529 Force two-norm initial, final = 1.00541 3.33364e-10 Force max component initial, final = 0.955817 1.33999e-10 Final line search alpha, max atom move = 1 1.33999e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96242 | 0.96242 | 0.96242 | 0.0 | 86.28 Neigh | 0.043159 | 0.043159 | 0.043159 | 0.0 | 3.87 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 2.49 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.08118 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1178373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178373 -408.10876 -408.10876 317.87947 -131.78887 75.603414 1009.8239 -408.10876 0 1178400 -408.11251 -408.11251 -50.349237 -51.535538 -101.92528 2.4131076 -408.11251 0 1178405 -408.11255 -408.11255 49.582979 76.046384 22.616404 50.086151 -408.11255 0 Loop time of 0.073436 on 1 procs for 32 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.108764391 -408.112547522 -408.112547522 Force two-norm initial, final = 0.910473 0.0868123 Force max component initial, final = 0.86516 0.0651827 Final line search alpha, max atom move = 1.07601e-06 7.01371e-08 Iterations, force evaluations = 32 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054137 | 0.054137 | 0.054137 | 0.0 | 73.72 Neigh | 0.011494 | 0.011494 | 0.011494 | 0.0 | 15.65 Comm | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 3.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.07 Other | | 0.005279 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178405 -408.04472 -408.04472 328.9174 -43.429202 96.43223 933.74918 -408.04472 0 1178500 -408.04821 -408.04821 25.078428 -7.3635506 -19.067403 101.66624 -408.04821 0 1178600 -408.04826 -408.04826 0.36088467 0.06635684 1.0378482 -0.021551031 -408.04826 0 1178700 -408.04826 -408.04826 -0.36428491 -0.71978387 -0.28440499 -0.088665869 -408.04826 0 1178800 -408.04826 -408.04826 0.2314293 0.35864982 0.35950723 -0.02386916 -408.04826 0 1178900 -408.04826 -408.04826 -0.16266106 -0.273158 -0.095156492 -0.11966868 -408.04826 0 1179000 -408.04826 -408.04826 -0.0004487556 -0.0014671986 -0.0003367459 0.00045767768 -408.04826 0 1179029 -408.04826 -408.04826 0.00058033547 -0.00036801405 0.0021653381 -5.6317608e-05 -408.04826 0 Loop time of 0.888745 on 1 procs for 624 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 = -408.044723737 -408.048257631 -408.048257631 Force two-norm initial, final = 0.830176 2.12149e-06 Force max component initial, final = 0.800199 1.85615e-06 Final line search alpha, max atom move = 1 1.85615e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74703 | 0.74703 | 0.74703 | 0.0 | 84.05 Neigh | 0.047915 | 0.047915 | 0.047915 | 0.0 | 5.39 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 2.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.06836 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1179029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179029 -407.99425 -407.99425 224.64266 -102.5017 62.217396 714.21227 -407.99425 0 1179100 -407.99626 -407.99626 33.875423 28.183735 45.535724 27.906809 -407.99626 0 1179200 -407.99631 -407.99631 -0.26772483 0.2330653 -1.8762747 0.84003488 -407.99631 0 1179300 -407.99631 -407.99631 -0.0079058379 -0.01563525 0.046008005 -0.054090269 -407.99631 0 1179400 -407.99631 -407.99631 -0.042920352 0.0079124801 -0.09592846 -0.040745075 -407.99631 0 1179500 -407.99631 -407.99631 0.00023278152 4.4717958e-05 0.00013956424 0.00051406237 -407.99631 0 1179600 -407.99631 -407.99631 3.8557808e-07 -1.5819299e-05 1.2681559e-05 4.2944739e-06 -407.99631 0 1179700 -407.99631 -407.99631 7.5660643e-08 1.1566763e-07 3.2683777e-08 7.8630517e-08 -407.99631 0 1179770 -407.99631 -407.99631 4.4367229e-09 7.348556e-09 3.5893936e-09 2.3722191e-09 -407.99631 0 Loop time of 1.37429 on 1 procs for 741 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.994248807 -407.996308894 -407.996308894 Force two-norm initial, final = 0.644951 7.65755e-12 Force max component initial, final = 0.612251 6.30155e-12 Final line search alpha, max atom move = 1 6.30155e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1826 | 1.1826 | 1.1826 | 0.0 | 86.05 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 2.20 Comm | 0.059676 | 0.059676 | 0.059676 | 0.0 | 4.34 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1008 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 Neighbor list builds = 49 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 : 1179770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179770 -407.95577 -407.95577 170.45623 -80.729038 47.453965 544.64377 -407.95577 0 1179800 -407.95689 -407.95689 27.518108 -11.594237 61.805379 32.343181 -407.95689 0 1179900 -407.95697 -407.95697 -0.10450251 -6.954412 -1.2443551 7.8852595 -407.95697 0 1180000 -407.95697 -407.95697 0.18440698 -0.14945926 -0.21970728 0.92238747 -407.95697 0 1180100 -407.95697 -407.95697 -0.034318273 -0.14711425 -0.20144379 0.24560322 -407.95697 0 1180200 -407.95697 -407.95697 -0.1363067 -0.099513292 -0.15665888 -0.15274794 -407.95697 0 1180300 -407.95697 -407.95697 -0.0033330212 -0.0021203749 0.009180309 -0.017058998 -407.95697 0 1180400 -407.95697 -407.95697 2.7718608e-05 -8.9564177e-07 0.00014281517 -5.8763702e-05 -407.95697 0 1180500 -407.95697 -407.95697 2.3590759e-06 1.8952814e-05 2.0760866e-05 -3.2636452e-05 -407.95697 0 1180600 -407.95697 -407.95697 6.9787674e-10 4.8781414e-10 -1.2311554e-09 2.8369714e-09 -407.95697 0 1180609 -407.95697 -407.95697 -1.3004226e-08 -1.9837893e-08 -7.1175013e-09 -1.2057284e-08 -407.95697 0 Loop time of 1.14241 on 1 procs for 839 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 = -407.955771856 -407.956974308 -407.956974308 Force two-norm initial, final = 0.491961 2.1705e-11 Force max component initial, final = 0.466996 1.7014e-11 Final line search alpha, max atom move = 1 1.7014e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97382 | 0.97382 | 0.97382 | 0.0 | 85.24 Neigh | 0.03081 | 0.03081 | 0.03081 | 0.0 | 2.70 Comm | 0.030251 | 0.030251 | 0.030251 | 0.0 | 2.65 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.1064 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 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 : 1180609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180609 -407.92972 -407.92972 115.82716 -55.11483 32.866909 369.7294 -407.92972 0 1180700 -407.93027 -407.93027 0.60998347 2.3409393 2.5039064 -3.0148953 -407.93027 0 1180800 -407.93027 -407.93027 0.28004503 0.15677275 0.21977885 0.4635835 -407.93027 0 1180900 -407.93027 -407.93027 0.011358317 -0.038528989 0.018134871 0.05446907 -407.93027 0 1181000 -407.93027 -407.93027 0.00075535851 0.0035001402 -0.00021951647 -0.0010145482 -407.93027 0 1181100 -407.93027 -407.93027 1.5177028e-05 -0.00011556547 -6.6313391e-05 0.00022740995 -407.93027 0 1181200 -407.93027 -407.93027 1.3985407e-05 9.6201682e-06 5.2478867e-06 2.7088165e-05 -407.93027 0 1181300 -407.93027 -407.93027 3.594879e-08 1.7285865e-07 -2.5730343e-09 -6.243925e-08 -407.93027 0 1181400 -407.93027 -407.93027 -5.7434727e-11 1.3754768e-09 2.0180193e-10 -1.7495829e-09 -407.93027 0 1181401 -407.93027 -407.93027 -1.4117552e-09 -3.3756674e-10 -6.248748e-09 2.3510492e-09 -407.93027 0 Loop time of 1.42074 on 1 procs for 792 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 = -407.929715593 -407.930273074 -407.930273074 Force two-norm initial, final = 0.333961 6.12408e-12 Force max component initial, final = 0.317075 5.35939e-12 Final line search alpha, max atom move = 1 5.35939e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 82.51 Neigh | 0.01938 | 0.01938 | 0.01938 | 0.0 | 1.36 Comm | 0.060445 | 0.060445 | 0.060445 | 0.0 | 4.25 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.1676 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1181401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181401 -407.91578 -407.91578 62.841204 -26.432219 19.062683 195.89315 -407.91578 0 1181500 -407.91593 -407.91593 0.045928952 3.1746853 1.083098 -4.1199964 -407.91593 0 1181600 -407.91593 -407.91593 -1.2201443 -0.40771522 -1.2928679 -1.9598498 -407.91593 0 1181700 -407.91593 -407.91593 0.19003924 -0.5376603 0.61862423 0.4891538 -407.91593 0 1181800 -407.91593 -407.91593 0.039584205 0.040463135 0.024194225 0.054095256 -407.91593 0 1181900 -407.91593 -407.91593 -0.0017032363 -0.0020017766 -0.0011782811 -0.0019296512 -407.91593 0 1182000 -407.91593 -407.91593 -6.6254761e-05 -7.3726642e-05 -7.344238e-05 -5.159526e-05 -407.91593 0 1182014 -407.91593 -407.91593 -6.3399338e-07 7.1277408e-06 7.0577768e-06 -1.6087498e-05 -407.91593 0 Loop time of 0.98499 on 1 procs for 613 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 = -407.915775845 -407.915931295 -407.915931295 Force two-norm initial, final = 0.17657 1.76342e-08 Force max component initial, final = 0.168016 1.37979e-08 Final line search alpha, max atom move = 1 1.37979e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84545 | 0.84545 | 0.84545 | 0.0 | 85.83 Neigh | 0.023477 | 0.023477 | 0.023477 | 0.0 | 2.38 Comm | 0.02196 | 0.02196 | 0.02196 | 0.0 | 2.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.06 Other | | 0.09336 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1182014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182014 -407.91473 -407.91473 5.2794543 -1.7472572 1.0495532 16.536067 -407.91473 0 1182100 -407.91473 -407.91473 0.020543025 0.022478697 0.01607616 0.023074219 -407.91473 0 1182200 -407.91473 -407.91473 0.025090498 0.035832102 0.015394454 0.024044938 -407.91473 0 1182300 -407.91473 -407.91473 0.00021768963 0.00092303182 -4.4226662e-05 -0.00022573626 -407.91473 0 1182400 -407.91473 -407.91473 2.4838203e-05 2.2126032e-05 3.0069319e-05 2.2319258e-05 -407.91473 0 1182500 -407.91473 -407.91473 -1.2107394e-08 7.6798615e-09 -2.2664393e-08 -2.1337652e-08 -407.91473 0 1182502 -407.91473 -407.91473 5.2562619e-09 5.4321182e-09 4.0412306e-09 6.2954367e-09 -407.91473 0 Loop time of 1.10497 on 1 procs for 488 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 = -407.914725974 -407.914727092 -407.914727092 Force two-norm initial, final = 0.0148216 8.67291e-12 Force max component initial, final = 0.0141838 5.3999e-12 Final line search alpha, max atom move = 1 5.3999e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97788 | 0.97788 | 0.97788 | 0.0 | 88.50 Neigh | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.13 Comm | 0.038444 | 0.038444 | 0.038444 | 0.0 | 3.48 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.04 Other | | 0.08668 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1182502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182502 -407.92578 -407.92578 -46.646723 24.847066 -11.266314 -153.52092 -407.92578 0 1182600 -407.92588 -407.92588 0.19013357 0.98258826 -0.37153795 -0.040649594 -407.92588 0 1182700 -407.92588 -407.92588 0.7369624 0.149579 0.98243529 1.0788729 -407.92588 0 1182800 -407.92588 -407.92588 0.07243255 0.23561699 0.20145456 -0.2197739 -407.92588 0 1182900 -407.92588 -407.92588 0.00066527379 -0.023798423 0.021422646 0.0043715981 -407.92588 0 1183000 -407.92588 -407.92588 0.0032887665 0.0030635516 0.0022596966 0.0045430513 -407.92588 0 1183100 -407.92588 -407.92588 3.3347059e-06 -6.1684791e-07 1.6206558e-05 -5.5855926e-06 -407.92588 0 1183200 -407.92588 -407.92588 -1.0001724e-07 -1.5127716e-06 4.5561844e-07 7.5710146e-07 -407.92588 0 1183300 -407.92588 -407.92588 7.6736245e-08 -7.2863032e-08 2.0735081e-07 9.5720953e-08 -407.92588 0 1183303 -407.92588 -407.92588 5.7052274e-09 2.350631e-08 2.2521715e-08 -2.8912343e-08 -407.92588 0 Loop time of 1.90598 on 1 procs for 801 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.925781812 -407.925883085 -407.925883085 Force two-norm initial, final = 0.138889 5.2508e-11 Force max component initial, final = 0.131683 2.48e-11 Final line search alpha, max atom move = 1 2.48e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6778 | 1.6778 | 1.6778 | 0.0 | 88.03 Neigh | 0.047261 | 0.047261 | 0.047261 | 0.0 | 2.48 Comm | 0.058459 | 0.058459 | 0.058459 | 0.0 | 3.07 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.1214 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1183303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183303 -407.95028 -407.95028 -105.64196 49.017051 -30.025959 -335.91699 -407.95028 0 1183400 -407.95074 -407.95074 8.1958431 5.8942555 7.6885696 11.004704 -407.95074 0 1183500 -407.95074 -407.95074 -0.61993805 0.068597427 -0.8899465 -1.0384651 -407.95074 0 1183600 -407.95074 -407.95074 -0.002393292 -0.0037870013 -0.0027068495 -0.0006860251 -407.95074 0 1183700 -407.95074 -407.95074 4.0131387e-05 -8.9968827e-05 0.00018636609 2.3996902e-05 -407.95074 0 1183702 -407.95074 -407.95074 0.00079096512 0.0019809016 -0.000541204 0.00093319777 -407.95074 0 Loop time of 0.980211 on 1 procs for 399 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 = -407.95028101 -407.950743959 -407.950743959 Force two-norm initial, final = 0.302689 1.98006e-06 Force max component initial, final = 0.288119 1.69876e-06 Final line search alpha, max atom move = 1 1.69876e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.764 | 0.764 | 0.764 | 0.0 | 77.94 Neigh | 0.040033 | 0.040033 | 0.040033 | 0.0 | 4.08 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 3.89 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.04 Other | | 0.1376 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1183702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183702 -407.98707 -407.98707 -155.61569 68.192552 -43.99166 -491.04797 -407.98707 0 1183800 -407.98809 -407.98809 -6.2246111 -2.9939916 -4.8503054 -10.829536 -407.98809 0 1183900 -407.9881 -407.9881 -3.3941341 -1.5110088 -3.7853608 -4.8860326 -407.9881 0 1184000 -407.9881 -407.9881 0.0018414826 -0.4094341 1.1183941 -0.70343553 -407.9881 0 1184100 -407.9881 -407.9881 -0.13019532 0.015217253 -0.090373107 -0.3154301 -407.9881 0 1184200 -407.9881 -407.9881 -3.4872814e-05 0.00011736871 -0.00013489702 -8.7090136e-05 -407.9881 0 1184300 -407.9881 -407.9881 -1.1564965e-07 -7.6902365e-07 9.3714439e-07 -5.150697e-07 -407.9881 0 1184400 -407.9881 -407.9881 1.8469926e-07 3.8928825e-08 2.6896396e-07 2.4620499e-07 -407.9881 0 1184463 -407.9881 -407.9881 3.2037091e-09 2.4245582e-09 2.166811e-09 5.019758e-09 -407.9881 0 Loop time of 1.50649 on 1 procs for 761 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 = -407.987067467 -407.988103621 -407.988103621 Force two-norm initial, final = 0.442822 8.13935e-12 Force max component initial, final = 0.421128 4.30518e-12 Final line search alpha, max atom move = 1 4.30518e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3501 | 1.3501 | 1.3501 | 0.0 | 89.62 Neigh | 0.03069 | 0.03069 | 0.03069 | 0.0 | 2.04 Comm | 0.033997 | 0.033997 | 0.033997 | 0.0 | 2.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.09081 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184463 -408.03596 -408.03596 -202.79049 90.480875 -57.759416 -641.09292 -408.03596 0 1184500 -408.03768 -408.03768 -9.0955006 -19.568661 -14.898303 7.1804627 -408.03768 0 1184600 -408.03776 -408.03776 7.3746387 15.840073 0.44875201 5.835091 -408.03776 0 1184700 -408.03776 -408.03776 -0.070518849 -0.29135499 0.027442966 0.052355477 -408.03776 0 1184800 -408.03776 -408.03776 0.0090882173 0.0098307036 0.00074659653 0.016687352 -408.03776 0 1184900 -408.03776 -408.03776 3.2270942e-05 3.339922e-05 3.1282588e-05 3.2131018e-05 -408.03776 0 1185000 -408.03776 -408.03776 1.1521173e-06 1.5937188e-06 8.4300884e-07 1.0196241e-06 -408.03776 0 1185100 -408.03776 -408.03776 -6.1739339e-10 9.8213954e-09 -2.700966e-09 -8.9726095e-09 -408.03776 0 1185123 -408.03776 -408.03776 -5.9116778e-09 -5.868994e-09 -4.4983959e-09 -7.3676436e-09 -408.03776 0 Loop time of 1.15731 on 1 procs for 660 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.035958763 -408.037762771 -408.037762771 Force two-norm initial, final = 0.578642 9.81752e-12 Force max component initial, final = 0.549715 6.31788e-12 Final line search alpha, max atom move = 1 6.31788e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97011 | 0.97011 | 0.97011 | 0.0 | 83.83 Neigh | 0.048044 | 0.048044 | 0.048044 | 0.0 | 4.15 Comm | 0.039725 | 0.039725 | 0.039725 | 0.0 | 3.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.06 Other | | 0.09859 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1185123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185123 -408.09736 -408.09736 -251.00102 100.02424 -68.631255 -784.39604 -408.09736 0 1185200 -408.10005 -408.10005 -22.75597 6.2051282 -28.808931 -45.664106 -408.10005 0 1185300 -408.10009 -408.10009 0.40359123 -1.6717513 2.1801829 0.70234204 -408.10009 0 1185400 -408.10009 -408.10009 2.7556343 4.2262868 -0.086477835 4.127094 -408.10009 0 1185500 -408.10009 -408.10009 0.18650356 -0.16732852 0.54649506 0.18034413 -408.10009 0 1185600 -408.10009 -408.10009 -0.0039266809 0.0026167108 -0.0070475242 -0.0073492294 -408.10009 0 1185700 -408.10009 -408.10009 0.00011513922 5.7074662e-05 0.00022480536 6.3537635e-05 -408.10009 0 1185800 -408.10009 -408.10009 -9.3695605e-08 -5.7421229e-07 -1.6718238e-07 4.6030786e-07 -408.10009 0 1185869 -408.10009 -408.10009 -3.9690678e-08 3.667675e-07 -3.9080404e-07 -9.5035492e-08 -408.10009 0 Loop time of 1.36104 on 1 procs for 746 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 = -408.097356304 -408.100090061 -408.100090061 Force two-norm initial, final = 0.706732 4.73904e-10 Force max component initial, final = 0.672446 3.34954e-10 Final line search alpha, max atom move = 1 3.34954e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1126 | 1.1126 | 1.1126 | 0.0 | 81.75 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 7.40 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 2.13 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.1177 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1185869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185869 -408.16911 -408.16911 -285.03854 116.81719 -70.532033 -901.40078 -408.16911 0 1185900 -408.17264 -408.17264 -5.293163 -11.548923 -11.69787 7.3673046 -408.17264 0 1186000 -408.17298 -408.17298 0.053631573 1.1445863 -1.5639545 0.58026295 -408.17298 0 1186100 -408.17299 -408.17299 1.1438786 0.88757677 1.5682516 0.97580759 -408.17299 0 1186200 -408.17299 -408.17299 0.1596812 0.074801458 0.16972395 0.23451821 -408.17299 0 1186300 -408.17299 -408.17299 -0.0010037796 -0.004430891 0.0043543267 -0.0029347746 -408.17299 0 1186325 -408.17299 -408.17299 0.0089813983 -0.0041482873 0.015390491 0.015701991 -408.17299 0 Loop time of 0.826024 on 1 procs for 456 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 = -408.169105373 -408.172985479 -408.172985479 Force two-norm initial, final = 0.812277 1.92391e-05 Force max component initial, final = 0.772545 1.34588e-05 Final line search alpha, max atom move = 1 1.34588e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6388 | 0.6388 | 0.6388 | 0.0 | 77.33 Neigh | 0.069556 | 0.069556 | 0.069556 | 0.0 | 8.42 Comm | 0.047335 | 0.047335 | 0.047335 | 0.0 | 5.73 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.06968 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1186325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186325 -408.25064 -408.25064 -315.83731 118.71018 -70.19128 -996.03085 -408.25064 0 1186400 -408.25517 -408.25517 -15.686373 -16.103503 -35.087251 4.1316358 -408.25517 0 1186500 -408.25522 -408.25522 -2.9018686 -4.5194456 3.5217857 -7.707946 -408.25522 0 1186600 -408.25522 -408.25522 -1.0034228 -0.56032764 -0.75165632 -1.6982844 -408.25522 0 1186700 -408.25522 -408.25522 -0.1892005 -0.96821236 -1.2586991 1.65931 -408.25522 0 1186800 -408.25522 -408.25522 -0.010954459 0.018725466 0.040817274 -0.092406117 -408.25522 0 1186900 -408.25522 -408.25522 -0.018805437 0.08153548 -0.23192567 0.093973883 -408.25522 0 1187000 -408.25522 -408.25522 -0.00080069029 -0.0070495942 0.0032159275 0.0014315958 -408.25522 0 1187100 -408.25522 -408.25522 -0.00023553764 -0.00012440088 -0.00030201632 -0.00028019572 -408.25522 0 1187200 -408.25522 -408.25522 -7.2225756e-08 -1.9496958e-08 2.0273322e-07 -3.9991353e-07 -408.25522 0 1187300 -408.25522 -408.25522 4.9556968e-09 4.594878e-09 2.9768945e-09 7.295318e-09 -408.25522 0 1187305 -408.25522 -408.25522 -1.9602471e-09 1.4527463e-09 -3.7809932e-09 -3.5524942e-09 -408.25522 0 Loop time of 1.95091 on 1 procs for 980 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 = -408.250640007 -408.255222522 -408.255222522 Force two-norm initial, final = 0.896482 6.17629e-12 Force max component initial, final = 0.853393 3.23866e-12 Final line search alpha, max atom move = 1 3.23866e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 87.91 Neigh | 0.030177 | 0.030177 | 0.030177 | 0.0 | 1.55 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 1.80 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.05 Other | | 0.1693 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1187305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187305 -408.3391 -408.3391 -335.42661 111.08666 -62.508632 -1054.8578 -408.3391 0 1187400 -408.3443 -408.3443 -19.224037 -47.485896 40.93334 -51.119554 -408.3443 0 1187500 -408.34434 -408.34434 2.2126507 4.5857999 1.5358928 0.51625936 -408.34434 0 1187600 -408.34434 -408.34434 0.34003869 0.91132429 -0.12003348 0.22882525 -408.34434 0 1187700 -408.34434 -408.34434 0.011937198 0.074658489 0.075842183 -0.11468908 -408.34434 0 1187800 -408.34434 -408.34434 0.00077709588 -0.00046192895 0.00059249017 0.0022007264 -408.34434 0 1187900 -408.34434 -408.34434 0.00071308494 0.0027827104 -0.002072618 0.0014291624 -408.34434 0 1188000 -408.34434 -408.34434 0.00034140263 0.0010526346 0.00035901138 -0.0003874381 -408.34434 0 1188100 -408.34434 -408.34434 2.5076595e-08 3.5920608e-08 3.3445126e-08 5.8640518e-09 -408.34434 0 1188188 -408.34434 -408.34434 1.2004985e-09 1.9848136e-09 1.7361758e-09 -1.1949376e-10 -408.34434 0 Loop time of 1.37071 on 1 procs for 883 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 = -408.339104499 -408.344338343 -408.344338343 Force two-norm initial, final = 0.948032 3.10868e-12 Force max component initial, final = 0.903504 1.6991e-12 Final line search alpha, max atom move = 1 1.6991e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 83.63 Neigh | 0.082532 | 0.082532 | 0.082532 | 0.0 | 6.02 Comm | 0.03227 | 0.03227 | 0.03227 | 0.0 | 2.35 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.07 Other | | 0.1085 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188188 -408.43097 -408.43097 -340.34002 91.021739 -45.461081 -1066.5807 -408.43097 0 1188200 -408.43544 -408.43544 -196.90231 -283.28885 -209.91655 -97.501535 -408.43544 0 1188300 -408.4364 -408.4364 -8.1734051 17.805595 -22.321263 -20.004548 -408.4364 0 1188400 -408.43642 -408.43642 -1.8342219 -8.4699191 0.47789845 2.4893549 -408.43642 0 1188500 -408.43642 -408.43642 0.60401658 0.26744939 1.4242741 0.12032624 -408.43642 0 1188600 -408.43642 -408.43642 0.022728863 0.021000956 0.021609963 0.025575669 -408.43642 0 1188700 -408.43642 -408.43642 8.1724122e-06 9.7478842e-05 0.00035312213 -0.00042608374 -408.43642 0 1188800 -408.43642 -408.43642 -4.253718e-05 -9.7427805e-05 -4.3650291e-05 1.3466556e-05 -408.43642 0 1188802 -408.43642 -408.43642 -3.9233206e-06 1.1729091e-05 -3.944909e-06 -1.9554143e-05 -408.43642 0 Loop time of 1.15289 on 1 procs for 614 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 = -408.43097361 -408.436418433 -408.436418433 Force two-norm initial, final = 0.956831 3.51204e-08 Force max component initial, final = 0.913242 1.6746e-08 Final line search alpha, max atom move = 1 1.6746e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93031 | 0.93031 | 0.93031 | 0.0 | 80.69 Neigh | 0.084333 | 0.084333 | 0.084333 | 0.0 | 7.31 Comm | 0.050739 | 0.050739 | 0.050739 | 0.0 | 4.40 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.08657 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 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 : 1188802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188802 -408.52106 -408.52106 -326.7331 56.566333 -17.248451 -1019.5172 -408.52106 0 1188900 -408.5261 -408.5261 -0.35546161 4.1340442 -4.2200071 -0.98042197 -408.5261 0 1189000 -408.52611 -408.52611 -2.9484387 -3.4150296 -1.1269817 -4.3033049 -408.52611 0 1189100 -408.52611 -408.52611 0.20488741 0.16478434 0.30483939 0.14503849 -408.52611 0 1189200 -408.52611 -408.52611 -0.12553113 -0.17933311 -0.00089743156 -0.19636286 -408.52611 0 1189276 -408.52611 -408.52611 -0.0019601908 -0.0023469298 -0.0058253603 0.0022917178 -408.52611 0 Loop time of 0.698966 on 1 procs for 474 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 = -408.521062445 -408.526113724 -408.526113724 Force two-norm initial, final = 0.912915 1.08722e-05 Force max component initial, final = 0.872662 4.98483e-06 Final line search alpha, max atom move = 1 4.98483e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56559 | 0.56559 | 0.56559 | 0.0 | 80.92 Neigh | 0.051244 | 0.051244 | 0.051244 | 0.0 | 7.33 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 3.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.05993 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 1189276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189276 -408.60325 -408.60325 -294.00323 6.5828838 19.171616 -907.76418 -408.60325 0 1189300 -408.60691 -408.60691 -9.5124704 -42.942484 6.8481088 7.5569643 -408.60691 0 1189400 -408.60728 -408.60728 -0.93459522 -0.52051402 8.105324 -10.388596 -408.60728 0 1189500 -408.60729 -408.60729 -2.7540605 -4.8926072 -2.3522546 -1.0173197 -408.60729 0 1189600 -408.60729 -408.60729 0.16695596 -0.097950462 0.9286001 -0.32978177 -408.60729 0 1189700 -408.60729 -408.60729 0.090458176 0.18615922 0.070308201 0.014907107 -408.60729 0 1189800 -408.60729 -408.60729 -0.0063539996 0.0077580717 -0.067574469 0.040754399 -408.60729 0 1189900 -408.60729 -408.60729 -7.0418832e-05 3.9989907e-05 -0.0011809259 0.00092967948 -408.60729 0 1190000 -408.60729 -408.60729 2.5182437e-05 -0.00023533385 -0.00028635522 0.00059723638 -408.60729 0 1190100 -408.60729 -408.60729 -4.9143406e-09 -9.6893865e-09 2.3649408e-09 -7.4185761e-09 -408.60729 0 1190200 -408.60729 -408.60729 7.8233926e-09 7.0613026e-09 9.6987351e-09 6.7101401e-09 -408.60729 0 Loop time of 2.06573 on 1 procs for 924 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 = -408.603253489 -408.607290261 -408.607290261 Force two-norm initial, final = 0.812254 1.18075e-11 Force max component initial, final = 0.776776 8.29689e-12 Final line search alpha, max atom move = 1 8.29689e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7309 | 1.7309 | 1.7309 | 0.0 | 83.79 Neigh | 0.080573 | 0.080573 | 0.080573 | 0.0 | 3.90 Comm | 0.063402 | 0.063402 | 0.063402 | 0.0 | 3.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.1896 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 1190200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190200 -408.66966 -408.66966 -233.93847 -54.947292 73.930811 -720.79892 -408.66966 0 1190300 -408.67222 -408.67222 -0.85857698 -2.2083011 0.25473375 -0.62216353 -408.67222 0 1190400 -408.67223 -408.67223 0.031955208 0.049825034 -0.11909856 0.16513915 -408.67223 0 1190500 -408.67223 -408.67223 4.0696497e-05 -0.00030260377 -0.0017205992 0.0021452925 -408.67223 0 1190553 -408.67223 -408.67223 -1.7683885e-06 5.7920992e-05 0.00020100566 -0.00026423182 -408.67223 0 Loop time of 0.61706 on 1 procs for 353 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 = -408.669661882 -408.672229446 -408.672229446 Force two-norm initial, final = 0.650222 3.14029e-07 Force max component initial, final = 0.616632 2.26084e-07 Final line search alpha, max atom move = 1 2.26084e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51493 | 0.51493 | 0.51493 | 0.0 | 83.45 Neigh | 0.036488 | 0.036488 | 0.036488 | 0.0 | 5.91 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 3.37 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Other | | 0.04436 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190553 -408.71415 -408.71415 -155.70279 -121.8939 132.59988 -477.81436 -408.71415 0 1190600 -408.71582 -408.71582 -2.884982 -15.460361 -11.117323 17.922737 -408.71582 0 1190700 -408.71587 -408.71587 -0.079965323 3.4850134 -3.1354847 -0.58942465 -408.71587 0 1190800 -408.71587 -408.71587 2.3235953 1.9555026 1.2611642 3.7541192 -408.71587 0 1190900 -408.71587 -408.71587 -0.15813303 -0.040939453 0.32897392 -0.76243356 -408.71587 0 1191000 -408.71587 -408.71587 0.057211786 0.03483929 0.074500151 0.062295918 -408.71587 0 1191100 -408.71587 -408.71587 4.051924e-05 -0.00018634352 -0.00048464549 0.00079254673 -408.71587 0 1191200 -408.71587 -408.71587 1.467205e-06 1.7527713e-05 -8.925901e-06 -4.2001965e-06 -408.71587 0 1191300 -408.71587 -408.71587 -5.1226387e-09 -4.6719677e-08 5.3702361e-08 -2.2350601e-08 -408.71587 0 1191310 -408.71587 -408.71587 -8.9711485e-09 -2.8932809e-08 6.1655335e-09 -4.1461698e-09 -408.71587 0 Loop time of 1.31713 on 1 procs for 757 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 = -408.714145994 -408.715867173 -408.715867173 Force two-norm initial, final = 0.455007 2.57706e-11 Force max component initial, final = 0.408683 2.47439e-11 Final line search alpha, max atom move = 1 2.47439e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 85.81 Neigh | 0.030796 | 0.030796 | 0.030796 | 0.0 | 2.34 Comm | 0.030558 | 0.030558 | 0.030558 | 0.0 | 2.32 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.1244 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 45 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 : 1191310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191310 -408.73337 -408.73337 -64.201019 -189.0394 187.59074 -191.1544 -408.73337 0 1191400 -408.73416 -408.73416 -2.6440239 -0.76255735 -8.846504 1.6769896 -408.73416 0 1191500 -408.73417 -408.73417 0.030601985 0.0086206247 0.08211512 0.0010702107 -408.73417 0 1191600 -408.73417 -408.73417 -0.017802523 -0.013742756 -0.021637742 -0.018027071 -408.73417 0 1191700 -408.73417 -408.73417 -9.260712e-06 0.0005395635 -0.0006437131 7.6367464e-05 -408.73417 0 1191800 -408.73417 -408.73417 1.0394738e-07 -7.876748e-08 6.9490576e-08 3.2111905e-07 -408.73417 0 1191825 -408.73417 -408.73417 -1.6813954e-09 -8.3291629e-09 -2.9592607e-08 3.2877583e-08 -408.73417 0 Loop time of 1.12737 on 1 procs for 515 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 = -408.733370295 -408.734166851 -408.734166851 Force two-norm initial, final = 0.285548 5.75206e-11 Force max component initial, final = 0.163477 2.81186e-11 Final line search alpha, max atom move = 1 2.81186e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91401 | 0.91401 | 0.91401 | 0.0 | 81.08 Neigh | 0.066338 | 0.066338 | 0.066338 | 0.0 | 5.88 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 1.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.1269 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1191825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191825 -408.72839 -408.72839 18.628067 -253.91545 235.19847 74.601188 -408.72839 0 1191900 -408.72846 -408.72846 -0.48598797 1.5574207 -3.4559858 0.44060119 -408.72846 0 1192000 -408.72846 -408.72846 -0.030308709 -0.10270131 -0.017615357 0.029390534 -408.72846 0 1192100 -408.72846 -408.72846 -0.00028640352 -0.0010647353 -0.00084847856 0.0010540033 -408.72846 0 1192200 -408.72846 -408.72846 6.8336485e-08 1.8762401e-06 -2.7932751e-06 1.1220445e-06 -408.72846 0 1192275 -408.72846 -408.72846 -1.9392821e-08 -8.4376656e-08 7.0961996e-08 -4.4763802e-08 -408.72846 0 Loop time of 0.643694 on 1 procs for 450 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 = -408.728386589 -408.728456289 -408.728456289 Force two-norm initial, final = 0.30334 1.1238e-10 Force max component initial, final = 0.21714 7.21736e-11 Final line search alpha, max atom move = 1 7.21736e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56051 | 0.56051 | 0.56051 | 0.0 | 87.08 Neigh | 0.0063255 | 0.0063255 | 0.0063255 | 0.0 | 0.98 Comm | 0.027765 | 0.027765 | 0.027765 | 0.0 | 4.31 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.07 Other | | 0.04853 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1192275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192275 -408.70158 -408.70158 96.905081 -284.20274 270.8612 304.05678 -408.70158 0 1192300 -408.70203 -408.70203 -3.3253384 9.6797059 -16.686631 -2.9690902 -408.70203 0 1192400 -408.70207 -408.70207 -0.90667123 0.48041001 -5.3693704 2.1689467 -408.70207 0 1192500 -408.70207 -408.70207 -0.061085592 -0.10480556 6.91962e-05 -0.078520411 -408.70207 0 1192600 -408.70207 -408.70207 0.00048468536 -0.0030303698 -2.9952367e-05 0.0045143782 -408.70207 0 1192700 -408.70207 -408.70207 -4.5866524e-07 1.772448e-06 -3.6071118e-06 4.586681e-07 -408.70207 0 1192779 -408.70207 -408.70207 -1.9712529e-09 2.7076905e-10 4.5149482e-09 -1.0699476e-08 -408.70207 0 Loop time of 0.748601 on 1 procs for 504 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 = -408.701579448 -408.702074446 -408.702074446 Force two-norm initial, final = 0.432375 1.51199e-11 Force max component initial, final = 0.260022 9.14924e-12 Final line search alpha, max atom move = 1 9.14924e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63442 | 0.63442 | 0.63442 | 0.0 | 84.75 Neigh | 0.029535 | 0.029535 | 0.029535 | 0.0 | 3.95 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 2.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.06352 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1192779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192779 -408.66057 -408.66057 151.21196 -301.11158 284.30411 470.44336 -408.66057 0 1192800 -408.66155 -408.66155 -66.222018 -118.28814 -29.838534 -50.53938 -408.66155 0 1192818 -408.66159 -408.66159 -4.5968859 -56.389661 -8.4152016 51.014205 -408.66159 0 Loop time of 0.0889599 on 1 procs for 39 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.660571196 -408.661588117 -408.661588117 Force two-norm initial, final = 0.550654 0.0661562 Force max component initial, final = 0.402342 0.0482453 Final line search alpha, max atom move = 1.53012e-06 7.38213e-08 Iterations, force evaluations = 39 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065593 | 0.065593 | 0.065593 | 0.0 | 73.73 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 15.07 Comm | 0.0030673 | 0.0030673 | 0.0030673 | 0.0 | 3.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.08 Other | | 0.0068 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1192818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192818 -408.70299 -408.70299 -157.52499 -98.987169 43.625578 -417.21337 -408.70299 0 1192900 -408.70395 -408.70395 -4.4363776 -3.8848888 -8.4108304 -1.0134136 -408.70395 0 1193000 -408.70395 -408.70395 0.11322582 0.30465825 0.071459538 -0.036440322 -408.70395 0 1193100 -408.70395 -408.70395 0.00018459269 0.0024227593 -0.0027935637 0.00092458246 -408.70395 0 1193200 -408.70395 -408.70395 -4.5956077e-06 1.1574436e-05 -6.9487731e-06 -1.8412486e-05 -408.70395 0 1193300 -408.70395 -408.70395 2.3649167e-08 4.1399103e-08 1.5079673e-08 1.4468726e-08 -408.70395 0 1193400 -408.70395 -408.70395 -1.5638724e-09 2.2724944e-09 6.2784438e-09 -1.3242555e-08 -408.70395 0 1193465 -408.70395 -408.70395 -2.4850119e-09 -8.3394927e-09 5.0212883e-09 -4.1368313e-09 -408.70395 0 Loop time of 0.944552 on 1 procs for 647 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 = -408.702994018 -408.703954675 -408.703954675 Force two-norm initial, final = 0.390798 9.23385e-12 Force max component initial, final = 0.35686 7.13247e-12 Final line search alpha, max atom move = 1 7.13247e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83268 | 0.83268 | 0.83268 | 0.0 | 88.16 Neigh | 0.016824 | 0.016824 | 0.016824 | 0.0 | 1.78 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 2.45 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.07 Other | | 0.07109 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193465 -408.65961 -408.65961 162.59699 -317.01532 302.63869 502.1676 -408.65961 0 1193500 -408.66077 -408.66077 39.959649 43.998881 34.336176 41.543889 -408.66077 0 1193600 -408.66084 -408.66084 0.48609266 3.0396186 0.88297198 -2.4643126 -408.66084 0 1193700 -408.66084 -408.66084 -0.36733804 -1.4791983 -0.77144571 1.1486299 -408.66084 0 1193800 -408.66084 -408.66084 -0.00057302811 0.0013349412 -0.0019583852 -0.0010956404 -408.66084 0 1193803 -408.66084 -408.66084 0.001958335 0.0060142753 0.00091233208 -0.0010516024 -408.66084 0 Loop time of 0.56156 on 1 procs for 338 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 = -408.6596117 -408.660843479 -408.660843479 Force two-norm initial, final = 0.585704 7.63675e-06 Force max component initial, final = 0.429472 5.14584e-06 Final line search alpha, max atom move = 1 5.14584e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45453 | 0.45453 | 0.45453 | 0.0 | 80.94 Neigh | 0.053554 | 0.053554 | 0.053554 | 0.0 | 9.54 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 2.55 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.06 Other | | 0.03874 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193803 -408.61394 -408.61394 172.90661 -292.05666 278.83257 531.94392 -408.61394 0 1193825 -408.61513 -408.61513 -23.773816 -102.29857 -61.132184 92.109308 -408.61513 0 Loop time of 0.145405 on 1 procs for 22 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.613936283 -408.615134677 -408.615134677 Force two-norm initial, final = 0.589087 0.129912 Force max component initial, final = 0.454994 0.0875326 Final line search alpha, max atom move = 7.52573e-07 6.58747e-08 Iterations, force evaluations = 22 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11298 | 0.11298 | 0.11298 | 0.0 | 77.70 Neigh | 0.0095248 | 0.0095248 | 0.0095248 | 0.0 | 6.55 Comm | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.04 Other | | 0.02065 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1193825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193825 -408.56947 -408.56947 147.72071 -356.56397 183.48419 616.24189 -408.56947 0 1193900 -408.57132 -408.57132 7.3320458 4.9822333 12.994786 4.0191183 -408.57132 0 1194000 -408.57142 -408.57142 -0.2085495 -1.4584962 -0.12214542 0.95499315 -408.57142 0 1194100 -408.57142 -408.57142 -0.22787582 -0.1740688 -0.21191601 -0.29764267 -408.57142 0 1194200 -408.57142 -408.57142 -0.027175036 0.11499088 -0.19665299 0.00013700661 -408.57142 0 1194300 -408.57142 -408.57142 0.023137476 -0.0012735103 0.015918265 0.054767672 -408.57142 0 1194400 -408.57142 -408.57142 0.00074356593 0.00083985569 0.00083543035 0.00055541176 -408.57142 0 1194408 -408.57142 -408.57142 0.00029725557 0.00091441571 -0.00029174049 0.0002690915 -408.57142 0 Loop time of 1.36617 on 1 procs for 583 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 = -408.569472127 -408.571416024 -408.571416024 Force two-norm initial, final = 0.645127 8.55053e-07 Force max component initial, final = 0.527177 7.82565e-07 Final line search alpha, max atom move = 1 7.82565e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 83.07 Neigh | 0.043845 | 0.043845 | 0.043845 | 0.0 | 3.21 Comm | 0.089851 | 0.089851 | 0.089851 | 0.0 | 6.58 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.09684 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1194408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194408 -408.53273 -408.53273 147.44062 -200.94728 194.23928 449.02985 -408.53273 0 1194500 -408.53364 -408.53364 3.2648679 7.4600326 -6.7699474 9.1045185 -408.53364 0 1194600 -408.53365 -408.53365 0.52538061 -0.16418459 0.78053422 0.9597922 -408.53365 0 1194700 -408.53365 -408.53365 0.11038218 0.029155393 0.38890664 -0.086915504 -408.53365 0 1194800 -408.53365 -408.53365 0.036932499 0.05039998 0.041334239 0.019063278 -408.53365 0 1194900 -408.53365 -408.53365 -0.00021532254 -0.0010224019 0.00032064049 5.5793817e-05 -408.53365 0 1195000 -408.53365 -408.53365 -1.3613592e-07 1.7117659e-07 2.1396729e-07 -7.9355164e-07 -408.53365 0 1195062 -408.53365 -408.53365 -2.2043245e-08 -2.8430412e-07 3.8008373e-07 -1.6190935e-07 -408.53365 0 Loop time of 1.03588 on 1 procs for 654 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 = -408.532728797 -408.533654667 -408.533654667 Force two-norm initial, final = 0.467694 4.33427e-10 Force max component initial, final = 0.384179 3.25202e-10 Final line search alpha, max atom move = 1 3.25202e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8812 | 0.8812 | 0.8812 | 0.0 | 85.07 Neigh | 0.045015 | 0.045015 | 0.045015 | 0.0 | 4.35 Comm | 0.025385 | 0.025385 | 0.025385 | 0.0 | 2.45 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.08346 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195062 -408.50418 -408.50418 113.55737 -147.87175 143.7616 344.78226 -408.50418 0 1195100 -408.50469 -408.50469 8.2549596 11.015014 6.5550485 7.1948158 -408.50469 0 1195200 -408.50472 -408.50472 7.2316487 3.4484261 -14.612704 32.859224 -408.50472 0 1195300 -408.50473 -408.50473 0.14453324 0.15393965 0.28008506 -0.00042499239 -408.50473 0 1195400 -408.50473 -408.50473 -0.0007103887 0.0076842551 -0.0026070341 -0.0072083871 -408.50473 0 1195411 -408.50473 -408.50473 -0.024435681 0.00028930926 -0.056299848 -0.017296505 -408.50473 0 Loop time of 0.809137 on 1 procs for 349 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 = -408.504181792 -408.504725306 -408.504725306 Force two-norm initial, final = 0.355435 5.09287e-05 Force max component initial, final = 0.295023 4.81763e-05 Final line search alpha, max atom move = 1 4.81763e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64278 | 0.64278 | 0.64278 | 0.0 | 79.44 Neigh | 0.038265 | 0.038265 | 0.038265 | 0.0 | 4.73 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 3.27 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.05 Other | | 0.1012 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195411 -408.48612 -408.48612 72.450204 -90.362241 88.971453 218.7414 -408.48612 0 1195500 -408.48634 -408.48634 -0.69278106 -0.78735653 -0.75596364 -0.53502301 -408.48634 0 1195600 -408.48634 -408.48634 -0.16040813 -0.19712063 -0.16085068 -0.12325309 -408.48634 0 1195679 -408.48634 -408.48634 0.0016623989 -0.016198887 -0.00053252338 0.021718607 -408.48634 0 Loop time of 0.632268 on 1 procs for 268 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 = -408.486119986 -408.486339011 -408.486339011 Force two-norm initial, final = 0.22378 2.32695e-05 Force max component initial, final = 0.18719 1.85852e-05 Final line search alpha, max atom move = 1 1.85852e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5318 | 0.5318 | 0.5318 | 0.0 | 84.11 Neigh | 0.029971 | 0.029971 | 0.029971 | 0.0 | 4.74 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 4.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.04 Other | | 0.04448 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1195679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195679 -408.47985 -408.47985 24.873225 -33.596328 30.195105 78.020897 -408.47985 0 1195700 -408.47987 -408.47987 22.318975 17.676985 14.630711 34.649231 -408.47987 0 1195800 -408.47988 -408.47988 1.0441595 0.99335587 0.37379606 1.7653265 -408.47988 0 1195900 -408.47988 -408.47988 0.35686824 0.8118757 0.66761554 -0.40888652 -408.47988 0 1196000 -408.47988 -408.47988 0.10884192 0.029045217 -0.16708293 0.46456347 -408.47988 0 1196100 -408.47988 -408.47988 0.0082520652 0.0065147711 0.016313445 0.0019279794 -408.47988 0 1196165 -408.47988 -408.47988 -0.00075844253 -0.0075553355 0.013346826 -0.0080668176 -408.47988 0 Loop time of 0.741256 on 1 procs for 486 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 = -408.479848013 -408.479877189 -408.479877189 Force two-norm initial, final = 0.0799548 1.50046e-05 Force max component initial, final = 0.0667712 1.14225e-05 Final line search alpha, max atom move = 1 1.14225e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64854 | 0.64854 | 0.64854 | 0.0 | 87.49 Neigh | 0.0053821 | 0.0053821 | 0.0053821 | 0.0 | 0.73 Comm | 0.017523 | 0.017523 | 0.017523 | 0.0 | 2.36 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.07 Other | | 0.06917 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1196165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196165 -408.48529 -408.48529 -21.431407 21.193604 -22.72872 -62.759106 -408.48529 0 1196200 -408.48531 -408.48531 1.4252183 1.3586406 1.4956483 1.421366 -408.48531 0 1196300 -408.48531 -408.48531 0.82938922 0.83794757 1.2414987 0.40872137 -408.48531 0 1196400 -408.48531 -408.48531 -0.29747429 -0.29533539 -0.46654587 -0.13054161 -408.48531 0 1196500 -408.48531 -408.48531 0.11043632 0.18637623 0.41843116 -0.27349844 -408.48531 0 1196600 -408.48531 -408.48531 -0.0029717169 2.1375808e-05 -0.0081272144 -0.00080931201 -408.48531 0 1196639 -408.48531 -408.48531 0.0062865392 0.011907977 0.0071535116 -0.00020187057 -408.48531 0 Loop time of 0.739006 on 1 procs for 474 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 = -408.485293261 -408.48531031 -408.48531031 Force two-norm initial, final = 0.0619143 1.19116e-05 Force max component initial, final = 0.0537112 1.01908e-05 Final line search alpha, max atom move = 1 1.01908e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66132 | 0.66132 | 0.66132 | 0.0 | 89.49 Neigh | 0.0070143 | 0.0070143 | 0.0070143 | 0.0 | 0.95 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.28 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.07 Other | | 0.05324 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1196639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196639 -408.50183 -408.50183 -63.645612 81.735866 -77.197673 -195.47503 -408.50183 0 1196700 -408.502 -408.502 2.1747329 2.0984091 2.4299235 1.9958659 -408.502 0 1196800 -408.502 -408.502 0.35224401 -0.59699429 1.2998493 0.35387705 -408.502 0 1196900 -408.502 -408.502 0.018705847 0.038266862 -0.028143948 0.045994626 -408.502 0 1197000 -408.502 -408.502 0.030327476 0.047058296 0.063922497 -0.019998365 -408.502 0 1197100 -408.502 -408.502 -0.00039812556 -0.0028847821 -0.0015614761 0.0032518815 -408.502 0 1197200 -408.502 -408.502 2.15142e-06 1.8167633e-06 2.2752957e-06 2.362201e-06 -408.502 0 1197283 -408.502 -408.502 7.1194809e-08 4.6164906e-08 1.5213477e-07 1.5284756e-08 -408.502 0 Loop time of 1.67014 on 1 procs for 644 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 = -408.501827124 -408.502004496 -408.502004496 Force two-norm initial, final = 0.199492 1.48108e-10 Force max component initial, final = 0.16729 1.30196e-10 Final line search alpha, max atom move = 1 1.30196e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 88.41 Neigh | 0.028845 | 0.028845 | 0.028845 | 0.0 | 1.73 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 2.12 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.04 Other | | 0.1283 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1197283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197283 -408.52957 -408.52957 -107.54305 135.73007 -130.09962 -328.2596 -408.52957 0 1197300 -408.52997 -408.52997 115.22156 125.28682 109.44883 110.92904 -408.52997 0 1197400 -408.53006 -408.53006 2.9692597 3.421234 3.088119 2.398426 -408.53006 0 1197500 -408.53006 -408.53006 0.65725815 0.95767285 -0.2455354 1.259637 -408.53006 0 1197600 -408.53006 -408.53006 0.054259805 0.033139206 0.057967453 0.071672756 -408.53006 0 1197700 -408.53006 -408.53006 0.00069107966 -0.0016855233 -0.0015771913 0.0053359536 -408.53006 0 1197800 -408.53006 -408.53006 2.415905e-05 6.3875589e-05 -0.00020093934 0.0002095409 -408.53006 0 1197900 -408.53006 -408.53006 1.3971841e-06 2.9525791e-06 2.6842227e-06 -1.4452496e-06 -408.53006 0 1198000 -408.53006 -408.53006 -8.1474513e-09 1.6525073e-08 -7.0072276e-08 2.9104849e-08 -408.53006 0 1198100 -408.53006 -408.53006 -4.597149e-08 -7.1330085e-08 -7.6205985e-08 9.6215991e-09 -408.53006 0 1198125 -408.53006 -408.53006 1.5890445e-08 6.280204e-09 2.5981303e-09 3.8793e-08 -408.53006 0 Loop time of 1.81664 on 1 procs for 842 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 = -408.529573011 -408.530061309 -408.530061309 Force two-norm initial, final = 0.334176 3.44749e-11 Force max component initial, final = 0.280914 3.31999e-11 Final line search alpha, max atom move = 1 3.31999e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 82.95 Neigh | 0.089552 | 0.089552 | 0.089552 | 0.0 | 4.93 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 2.41 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.05 Other | | 0.1752 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25225 ave 25225 max 25225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25225 Ave neighs/atom = 217.457 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 : 1198125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198125 -408.56587 -408.56587 -137.08547 185.6049 -177.0379 -419.82342 -408.56587 0 1198200 -408.56669 -408.56669 -10.300054 -7.4626265 -13.53759 -9.8999441 -408.56669 0 1198300 -408.56671 -408.56671 -0.7212405 -0.49741284 -0.88456537 -0.7817433 -408.56671 0 1198400 -408.56671 -408.56671 0.34415304 0.081799759 0.34850243 0.60215693 -408.56671 0 1198477 -408.56671 -408.56671 -0.00013480851 -0.0049724103 0.0051041638 -0.00053617899 -408.56671 0 Loop time of 0.612238 on 1 procs for 352 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.565865361 -408.566710044 -408.566710044 Force two-norm initial, final = 0.434971 6.68593e-06 Force max component initial, final = 0.359238 4.36741e-06 Final line search alpha, max atom move = 1 4.36741e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5173 | 0.5173 | 0.5173 | 0.0 | 84.49 Neigh | 0.039037 | 0.039037 | 0.039037 | 0.0 | 6.38 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 2.20 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Other | | 0.04198 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198477 -408.60884 -408.60884 -159.95299 232.33073 -222.29155 -489.89814 -408.60884 0 1198500 -408.60987 -408.60987 -12.871868 64.591288 -20.468102 -82.738789 -408.60987 0 1198600 -408.61001 -408.61001 -2.019975 -6.936188 0.33685815 0.53940496 -408.61001 0 1198700 -408.61001 -408.61001 0.19751984 0.30066759 0.45686128 -0.16496935 -408.61001 0 1198800 -408.61001 -408.61001 0.031124666 0.041616071 0.088996014 -0.037238086 -408.61001 0 1198900 -408.61001 -408.61001 -0.00027964552 -0.0023624593 0.00081261164 0.00071091113 -408.61001 0 1199000 -408.61001 -408.61001 -7.7876284e-06 -5.492898e-05 6.5879096e-05 -3.4313001e-05 -408.61001 0 1199100 -408.61001 -408.61001 -2.1343124e-07 -6.951252e-07 2.0211931e-07 -1.4728784e-07 -408.61001 0 1199200 -408.61001 -408.61001 8.3447006e-08 8.8222506e-08 8.2976896e-08 7.9141614e-08 -408.61001 0 1199245 -408.61001 -408.61001 1.2868672e-08 1.892943e-08 6.1424397e-09 1.3534147e-08 -408.61001 0 Loop time of 1.7178 on 1 procs for 768 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 = -408.608837933 -408.610011333 -408.610011333 Force two-norm initial, final = 0.517566 2.0712e-11 Force max component initial, final = 0.419151 1.61901e-11 Final line search alpha, max atom move = 1 1.61901e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 81.49 Neigh | 0.046732 | 0.046732 | 0.046732 | 0.0 | 2.72 Comm | 0.055976 | 0.055976 | 0.055976 | 0.0 | 3.26 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.2143 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1199245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199245 -408.65526 -408.65526 -170.84592 267.09557 -259.25121 -520.38212 -408.65526 0 1199300 -408.65658 -408.65658 -1.7188189 49.277445 -68.406274 13.972373 -408.65658 0 1199400 -408.65661 -408.65661 0.55672791 0.14998659 1.9122571 -0.39206002 -408.65661 0 1199500 -408.65661 -408.65661 0.89914033 2.5721757 0.37905025 -0.25380496 -408.65661 0 1199600 -408.65661 -408.65661 0.050004499 0.049098556 0.018600381 0.08231456 -408.65661 0 1199700 -408.65661 -408.65661 0.0097629521 0.012673032 0.010049374 0.0065664505 -408.65661 0 1199705 -408.65661 -408.65661 -3.1363684e-05 -0.00070662136 0.0010357681 -0.00042323776 -408.65661 0 Loop time of 0.940816 on 1 procs for 460 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 = -408.655264235 -408.656609794 -408.656609794 Force two-norm initial, final = 0.564172 1.768e-06 Force max component initial, final = 0.445173 8.86078e-07 Final line search alpha, max atom move = 1 8.86078e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77396 | 0.77396 | 0.77396 | 0.0 | 82.26 Neigh | 0.079376 | 0.079376 | 0.079376 | 0.0 | 8.44 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 1.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.05 Other | | 0.06827 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1199705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199705 -408.69915 -408.69915 -156.66873 300.6741 -282.76265 -487.91764 -408.69915 0 1199800 -408.70075 -408.70075 8.802606 12.249318 3.8904215 10.268079 -408.70075 0 1199900 -408.70076 -408.70076 0.16954616 -0.17309742 0.2683254 0.4134105 -408.70076 0 1200000 -408.70076 -408.70076 0.11979894 0.03691252 0.30915781 0.013326498 -408.70076 0 1200100 -408.70076 -408.70076 0.025795471 -7.3944769e-05 0.025955691 0.051504668 -408.70076 0 1200200 -408.70076 -408.70076 0.0032658786 0.0040873605 4.6102015e-06 0.005705665 -408.70076 0 1200300 -408.70076 -408.70076 0.00010546145 0.00030424538 -0.0004095716 0.00042171056 -408.70076 0 1200400 -408.70076 -408.70076 9.4971335e-05 5.4036894e-05 3.4247247e-05 0.00019662986 -408.70076 0 1200500 -408.70076 -408.70076 -3.378967e-09 -1.1191631e-08 9.8627572e-10 6.8454312e-11 -408.70076 0 1200542 -408.70076 -408.70076 -1.405847e-10 9.7167186e-10 -4.4358554e-10 -9.4984042e-10 -408.70076 0 Loop time of 1.74968 on 1 procs for 837 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 = -408.699146651 -408.700764086 -408.700764086 Force two-norm initial, final = 0.561934 2.33675e-12 Force max component initial, final = 0.417342 8.30765e-13 Final line search alpha, max atom move = 1 8.30765e-13 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 87.12 Neigh | 0.029852 | 0.029852 | 0.029852 | 0.0 | 1.71 Comm | 0.043536 | 0.043536 | 0.043536 | 0.0 | 2.49 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.05 Other | | 0.1508 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1200542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200542 -408.73567 -408.73567 -126.96679 309.85449 -294.65568 -396.09917 -408.73567 0 1200544 -408.73576 -408.73576 188.80251 302.61634 104.25301 159.53818 -408.73576 0 Loop time of 0.0533369 on 1 procs for 2 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.735668666 -408.735762216 -408.735762216 Force two-norm initial, final = 0.509742 0.323569 Force max component initial, final = 0.338761 0.258705 Final line search alpha, max atom move = 1.07723e-07 2.78685e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049547 | 0.049547 | 0.049547 | 0.0 | 92.90 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 2.15 Comm | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.001909 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1200544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200544 -408.75558 -408.75558 117.37514 592.51856 -173.68885 -66.704276 -408.75558 0 1200600 -408.75752 -408.75752 -7.7447007 -1.5973578 -27.475477 5.8387327 -408.75752 0 1200700 -408.75757 -408.75757 -7.4288321 -12.017943 -6.1572435 -4.11131 -408.75757 0 1200800 -408.75757 -408.75757 0.12591774 0.01369448 -0.011286123 0.37534487 -408.75757 0 1200900 -408.75757 -408.75757 0.022799376 -0.011996062 -0.03757723 0.11797142 -408.75757 0 1201000 -408.75757 -408.75757 2.5934261e-05 -0.00023749578 -0.00021533073 0.0005306293 -408.75757 0 1201100 -408.75757 -408.75757 -5.8842255e-08 -4.108762e-08 -6.1687737e-08 -7.3751409e-08 -408.75757 0 1201200 -408.75757 -408.75757 -4.4688505e-08 -5.1517477e-08 -3.9877673e-08 -4.2670364e-08 -408.75757 0 1201300 -408.75757 -408.75757 2.4180816e-09 4.2063317e-09 -6.4784392e-09 9.5263524e-09 -408.75757 0 1201323 -408.75757 -408.75757 -8.8570954e-09 -1.417614e-08 -1.8703025e-08 6.307878e-09 -408.75757 0 Loop time of 1.25148 on 1 procs for 779 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 = -408.755577158 -408.757566915 -408.757566915 Force two-norm initial, final = 0.556509 2.89651e-11 Force max component initial, final = 0.506634 1.59975e-11 Final line search alpha, max atom move = 1 1.59975e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 83.71 Neigh | 0.057787 | 0.057787 | 0.057787 | 0.0 | 4.62 Comm | 0.028789 | 0.028789 | 0.028789 | 0.0 | 2.30 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.07 Other | | 0.1163 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1201323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201323 -408.7579 -408.7579 0.13548838 272.00861 -264.85381 -6.7483364 -408.7579 0 1201400 -408.75795 -408.75795 0.44545175 0.59181502 0.47128683 0.27325339 -408.75795 0 1201500 -408.75795 -408.75795 0.0059036177 0.0067923418 0.0050846782 0.0058338331 -408.75795 0 1201600 -408.75795 -408.75795 0.00014069578 -0.00021113441 -0.00044515236 0.0010783741 -408.75795 0 1201700 -408.75795 -408.75795 -1.7667677e-07 -1.6322461e-06 1.4047289e-06 -3.025131e-07 -408.75795 0 1201800 -408.75795 -408.75795 -1.6251107e-08 -2.27085e-08 -1.9938012e-08 -6.1068083e-09 -408.75795 0 1201832 -408.75795 -408.75795 4.1298344e-09 5.346817e-09 7.0399519e-09 2.734389e-12 -408.75795 0 Loop time of 0.785695 on 1 procs for 509 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 = -408.757896901 -408.757951201 -408.757951201 Force two-norm initial, final = 0.324699 1.09714e-11 Force max component initial, final = 0.232597 6.02133e-12 Final line search alpha, max atom move = 1 6.02133e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67791 | 0.67791 | 0.67791 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 2.25 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.07 Other | | 0.08944 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201832 -408.73316 -408.73316 91.685875 222.23085 -221.72267 274.54945 -408.73316 0 1201900 -408.73354 -408.73354 4.7801398 5.4722821 4.484745 4.3833923 -408.73354 0 1202000 -408.73355 -408.73355 -1.9838174 -1.7692542 -1.6763153 -2.5058826 -408.73355 0 1202100 -408.73355 -408.73355 0.67075451 0.50742246 0.86401874 0.64082232 -408.73355 0 1202200 -408.73355 -408.73355 -0.010655839 -0.041511296 -0.03511816 0.04466194 -408.73355 0 1202300 -408.73355 -408.73355 0.039684459 0.033450048 0.066588906 0.019014423 -408.73355 0 1202400 -408.73355 -408.73355 -1.8880915e-05 0.0015601472 -0.00075810235 -0.00085868758 -408.73355 0 1202500 -408.73355 -408.73355 -8.8930693e-05 -0.00011064528 -6.2455205e-05 -9.3691591e-05 -408.73355 0 1202600 -408.73355 -408.73355 -1.8727175e-08 -2.2651952e-08 -1.8513126e-08 -1.5016448e-08 -408.73355 0 1202638 -408.73355 -408.73355 4.9491345e-09 -9.9127923e-09 1.7192602e-08 7.5675937e-09 -408.73355 0 Loop time of 1.42365 on 1 procs for 806 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 = -408.733160712 -408.733549119 -408.733549119 Force two-norm initial, final = 0.364177 2.57319e-11 Force max component initial, final = 0.23477 1.47056e-11 Final line search alpha, max atom move = 1 1.47056e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 84.02 Neigh | 0.025535 | 0.025535 | 0.025535 | 0.0 | 1.79 Comm | 0.057829 | 0.057829 | 0.057829 | 0.0 | 4.06 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.143 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1202638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202638 -408.68252 -408.68252 187.83224 156.43511 -163.93113 570.99275 -408.68252 0 1202700 -408.68399 -408.68399 -3.5191138 -4.5071352 -9.6665277 3.6163215 -408.68399 0 1202800 -408.68404 -408.68404 1.9149655 2.2578027 2.0082026 1.4788912 -408.68404 0 1202900 -408.68404 -408.68404 0.24279554 0.3407738 0.1733315 0.21428132 -408.68404 0 1203000 -408.68404 -408.68404 0.35036464 0.21338992 0.34067491 0.49702909 -408.68404 0 1203100 -408.68404 -408.68404 0.026671029 0.0099976502 0.028531875 0.041483563 -408.68404 0 1203200 -408.68404 -408.68404 0.00039707448 0.00049562711 0.0003754919 0.00032010442 -408.68404 0 1203300 -408.68404 -408.68404 1.0675571e-05 1.326699e-05 2.2472001e-05 -3.712278e-06 -408.68404 0 1203366 -408.68404 -408.68404 2.073208e-07 2.5872466e-07 2.6814044e-07 9.5097308e-08 -408.68404 0 Loop time of 1.28723 on 1 procs for 728 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 = -408.682522928 -408.684041672 -408.684041672 Force two-norm initial, final = 0.547107 8.49535e-09 Force max component initial, final = 0.488294 1.91645e-09 Final line search alpha, max atom move = 1 1.91645e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 84.04 Neigh | 0.065914 | 0.065914 | 0.065914 | 0.0 | 5.12 Comm | 0.030876 | 0.030876 | 0.030876 | 0.0 | 2.40 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.1077 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1203366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203366 -408.61041 -408.61041 270.53399 80.35249 -106.51426 837.76373 -408.61041 0 1203400 -408.61343 -408.61343 -50.750289 11.602802 -121.2056 -42.648067 -408.61343 0 1203500 -408.61358 -408.61358 10.460706 -0.13150728 -1.6025092 33.116136 -408.61358 0 1203600 -408.61358 -408.61358 0.25710639 0.29762142 0.30527647 0.16842127 -408.61358 0 1203700 -408.61358 -408.61358 0.1044792 0.16062705 0.08509636 0.067714186 -408.61358 0 1203754 -408.61358 -408.61358 -0.0021817926 0.0050616098 0.01842245 -0.030029438 -408.61358 0 Loop time of 0.79098 on 1 procs for 388 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 = -408.610408979 -408.613580876 -408.613580876 Force two-norm initial, final = 0.75923 4.45887e-05 Force max component initial, final = 0.716529 2.5679e-05 Final line search alpha, max atom move = 1 2.5679e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66586 | 0.66586 | 0.66586 | 0.0 | 84.18 Neigh | 0.049478 | 0.049478 | 0.049478 | 0.0 | 6.26 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.02 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.05 Other | | 0.05913 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1203754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203754 -408.52299 -408.52299 336.17104 9.2940992 -49.933165 1049.1522 -408.52299 0 1203800 -408.52757 -408.52757 -12.812651 4.2010321 7.1089965 -49.747983 -408.52757 0 1203900 -408.52781 -408.52781 0.96117263 1.5350845 -0.95460533 2.3030387 -408.52781 0 1204000 -408.52781 -408.52781 0.84370037 2.3233794 -1.2195842 1.427306 -408.52781 0 1204100 -408.52781 -408.52781 -0.03092793 -0.70670717 0.05056921 0.56335417 -408.52781 0 1204200 -408.52781 -408.52781 0.03898547 0.041015205 0.036424026 0.03951718 -408.52781 0 1204300 -408.52781 -408.52781 -0.0003264626 -0.006929666 0.0090891286 -0.0031388504 -408.52781 0 1204400 -408.52781 -408.52781 -0.00023904656 -0.00026582342 -0.00020508061 -0.00024623565 -408.52781 0 1204500 -408.52781 -408.52781 1.6272791e-07 3.9408755e-08 2.6788896e-07 1.8088601e-07 -408.52781 0 1204550 -408.52781 -408.52781 9.1400767e-10 1.5331776e-09 1.4465599e-09 -2.3771449e-10 -408.52781 0 Loop time of 1.197 on 1 procs for 796 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 = -408.522986458 -408.527812357 -408.527812357 Force two-norm initial, final = 0.940409 3.78605e-12 Force max component initial, final = 0.897515 1.31215e-12 Final line search alpha, max atom move = 1 1.31215e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99681 | 0.99681 | 0.99681 | 0.0 | 83.28 Neigh | 0.062985 | 0.062985 | 0.062985 | 0.0 | 5.26 Comm | 0.047197 | 0.047197 | 0.047197 | 0.0 | 3.94 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.07 Other | | 0.08894 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1204550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204550 -408.42721 -408.42721 380.1086 -49.096059 -3.0359022 1192.4578 -408.42721 0 1204600 -408.43292 -408.43292 49.457242 16.309565 59.275772 72.786389 -408.43292 0 1204700 -408.4332 -408.4332 3.7247267 -9.9719985 9.7376883 11.40849 -408.4332 0 1204800 -408.43321 -408.43321 -3.2235781 -4.023275 -1.1625051 -4.4849541 -408.43321 0 1204900 -408.43321 -408.43321 -0.5327554 -0.016030905 -0.67396014 -0.90827517 -408.43321 0 1205000 -408.43321 -408.43321 -0.0022073474 -0.004665992 -0.00076439916 -0.0011916509 -408.43321 0 1205100 -408.43321 -408.43321 -0.024911317 -0.021632104 -0.0081191142 -0.044982733 -408.43321 0 1205180 -408.43321 -408.43321 -0.0014551478 -0.00028593259 -0.0092643371 0.0051848264 -408.43321 0 Loop time of 1.49044 on 1 procs for 630 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 = -408.427205475 -408.43320911 -408.43320911 Force two-norm initial, final = 1.06711 9.26853e-06 Force max component initial, final = 1.02038 7.92997e-06 Final line search alpha, max atom move = 1 7.92997e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 82.09 Neigh | 0.14523 | 0.14523 | 0.14523 | 0.0 | 9.74 Comm | 0.041978 | 0.041978 | 0.041978 | 0.0 | 2.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Other | | 0.07897 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 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 : 1205180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205180 -408.33068 -408.33068 393.50501 -88.940671 31.402564 1238.0531 -408.33068 0 1205200 -408.33622 -408.33622 -141.87337 -29.804141 -226.55743 -169.25855 -408.33622 0 1205300 -408.33702 -408.33702 43.531705 39.086147 42.52669 48.982278 -408.33702 0 1205400 -408.33705 -408.33705 0.21132084 0.86488341 -0.42919387 0.19827299 -408.33705 0 1205500 -408.33706 -408.33706 0.044539378 0.14468368 -0.077692345 0.066626801 -408.33706 0 1205600 -408.33706 -408.33706 -0.0014745749 0.0058671291 0.014033412 -0.024324266 -408.33706 0 1205700 -408.33706 -408.33706 -6.5622172e-06 0.00027677823 7.4947281e-05 -0.00037141216 -408.33706 0 1205753 -408.33706 -408.33706 6.8523713e-07 -7.9031666e-07 6.4755996e-07 2.1984681e-06 -408.33706 0 Loop time of 0.733346 on 1 procs for 573 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 = -408.330675368 -408.337055432 -408.337055432 Force two-norm initial, final = 1.10965 8.03184e-09 Force max component initial, final = 1.05973 1.88145e-09 Final line search alpha, max atom move = 1 1.88145e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6179 | 0.6179 | 0.6179 | 0.0 | 84.26 Neigh | 0.042297 | 0.042297 | 0.042297 | 0.0 | 5.77 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.72 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.07 Other | | 0.05248 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 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 : 1205753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205753 -408.23836 -408.23836 385.79368 -117.87218 56.028701 1219.2245 -408.23836 0 1205800 -408.24423 -408.24423 15.761234 4.9795161 27.38899 14.915197 -408.24423 0 1205900 -408.24444 -408.24444 -1.6890471 -0.6985938 -1.6839892 -2.6845583 -408.24444 0 1206000 -408.24444 -408.24444 1.3434718 0.8417782 0.45687384 2.7317635 -408.24444 0 1206100 -408.24444 -408.24444 0.90438028 0.80537827 1.1213473 0.7864153 -408.24444 0 1206200 -408.24444 -408.24444 -0.0062048056 -0.010056115 -0.0087536721 0.00019536972 -408.24444 0 1206300 -408.24444 -408.24444 -3.2019265e-05 0.0030782163 0.0022944345 -0.0054687086 -408.24444 0 1206400 -408.24444 -408.24444 0.00055880713 0.0022936956 -0.0036391652 0.003021891 -408.24444 0 1206500 -408.24444 -408.24444 -2.4902594e-06 3.1015031e-05 -4.4715793e-05 6.229984e-06 -408.24444 0 1206600 -408.24444 -408.24444 9.7952616e-08 1.0746532e-07 1.1519628e-07 7.1196249e-08 -408.24444 0 1206607 -408.24444 -408.24444 5.2762786e-09 -1.1602009e-07 -2.8842131e-08 1.6069106e-07 -408.24444 0 Loop time of 1.11256 on 1 procs for 854 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 = -408.23836069 -408.244442823 -408.244442823 Force two-norm initial, final = 1.09477 1.72343e-10 Force max component initial, final = 1.04397 1.3757e-10 Final line search alpha, max atom move = 1 1.3757e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95967 | 0.95967 | 0.95967 | 0.0 | 86.26 Neigh | 0.040904 | 0.040904 | 0.040904 | 0.0 | 3.68 Comm | 0.029024 | 0.029024 | 0.029024 | 0.0 | 2.61 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.08 Other | | 0.08192 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 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 : 1206607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206607 -408.15423 -408.15423 358.53839 -129.46159 64.210481 1140.8663 -408.15423 0 1206700 -408.15926 -408.15926 0.85384296 -17.911586 9.7419896 10.731126 -408.15926 0 1206800 -408.15931 -408.15931 3.3581624 4.2915485 1.3397419 4.4431968 -408.15931 0 1206900 -408.15931 -408.15931 0.1500916 0.13155475 -0.037899483 0.35661953 -408.15931 0 1207000 -408.15931 -408.15931 0.63568337 1.31875 0.47183634 0.11646378 -408.15931 0 1207100 -408.15931 -408.15931 0.23410438 0.25232641 0.53274013 -0.082753402 -408.15931 0 1207200 -408.15931 -408.15931 0.10927162 0.28585626 0.14178554 -0.099826934 -408.15931 0 1207300 -408.15931 -408.15931 0.26786537 0.3054594 0.50381003 -0.0056733263 -408.15931 0 1207400 -408.15931 -408.15931 0.0065858175 0.0033865488 -0.0017479213 0.018118825 -408.15931 0 1207500 -408.15931 -408.15931 0.00042615175 0.00065235128 0.0013603616 -0.00073425762 -408.15931 0 1207600 -408.15931 -408.15931 1.8284554e-06 2.947185e-05 0.00012227582 -0.0001462623 -408.15931 0 1207700 -408.15931 -408.15931 -1.5488277e-05 -1.5435003e-05 -1.5244314e-05 -1.5785512e-05 -408.15931 0 1207788 -408.15931 -408.15931 -2.9734175e-09 -1.1709462e-08 -3.6506869e-09 6.439896e-09 -408.15931 0 Loop time of 2.1809 on 1 procs for 1181 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 = -408.154227869 -408.159312864 -408.159312864 Force two-norm initial, final = 1.02598 1.76631e-11 Force max component initial, final = 0.977212 1.0035e-11 Final line search alpha, max atom move = 1 1.0035e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.937 | 1.937 | 1.937 | 0.0 | 88.82 Neigh | 0.045587 | 0.045587 | 0.045587 | 0.0 | 2.09 Comm | 0.054355 | 0.054355 | 0.054355 | 0.0 | 2.49 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.05 Other | | 0.1426 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1207788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207788 -408.07978 -408.07978 322.30941 -124.49449 66.750974 1024.6717 -408.07978 0 1207800 -408.08323 -408.08323 -125.39511 -47.44863 -224.89999 -103.83672 -408.08323 0 1207900 -408.08399 -408.08399 -3.5420708 -2.6150765 -8.2088103 0.1976745 -408.08399 0 1208000 -408.08401 -408.08401 -1.7655225 -1.561266 -2.1516051 -1.5836964 -408.08401 0 1208100 -408.08401 -408.08401 -1.5195371 -1.2643027 -0.74825082 -2.5460579 -408.08401 0 1208200 -408.08401 -408.08401 -0.35004615 -0.6115643 -0.93149048 0.49291633 -408.08401 0 1208300 -408.08401 -408.08401 -0.024979472 -0.011349853 -0.053476536 -0.010112029 -408.08401 0 1208400 -408.08401 -408.08401 -0.017987494 -0.0019484533 -0.02441335 -0.027600678 -408.08401 0 1208500 -408.08401 -408.08401 -0.048125144 -0.035166447 -0.15530755 0.046098565 -408.08401 0 1208600 -408.08401 -408.08401 0.0017797554 0.0040785718 0.0016294714 -0.00036877704 -408.08401 0 1208700 -408.08401 -408.08401 -2.4347638e-05 -3.4587798e-05 -2.2465383e-05 -1.5989734e-05 -408.08401 0 1208800 -408.08401 -408.08401 2.0594296e-06 2.1799106e-06 1.1933114e-06 2.805067e-06 -408.08401 0 1208837 -408.08401 -408.08401 -1.1058983e-09 -1.4101629e-08 -1.2306113e-08 2.3090047e-08 -408.08401 0 Loop time of 2.53106 on 1 procs for 1049 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 = -408.079780208 -408.084005761 -408.084005761 Force two-norm initial, final = 0.922162 5.56207e-11 Force max component initial, final = 0.877981 1.97824e-11 Final line search alpha, max atom move = 1 1.97824e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1693 | 2.1693 | 2.1693 | 0.0 | 85.71 Neigh | 0.075378 | 0.075378 | 0.075378 | 0.0 | 2.98 Comm | 0.061532 | 0.061532 | 0.061532 | 0.0 | 2.43 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.04 Other | | 0.2235 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1208837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208837 -408.01635 -408.01635 280.11751 -113.09175 63.351437 890.09284 -408.01635 0 1208900 -408.01939 -408.01939 9.2357519 30.794635 2.1874096 -5.2747888 -408.01939 0 1209000 -408.01948 -408.01948 6.0722974 13.450259 1.3487364 3.417897 -408.01948 0 1209100 -408.01948 -408.01948 0.64625873 0.56096158 1.8448293 -0.46701471 -408.01948 0 1209200 -408.01949 -408.01949 -0.34209497 -0.65480142 -1.5348095 1.163326 -408.01949 0 1209300 -408.01949 -408.01949 0.013394869 0.015162987 0.010880736 0.014140883 -408.01949 0 1209400 -408.01949 -408.01949 8.982391e-05 -0.0003368563 0.00074257377 -0.00013624573 -408.01949 0 1209415 -408.01949 -408.01949 -0.0010634251 -0.0023693016 0.00059798023 -0.0014189539 -408.01949 0 Loop time of 0.937241 on 1 procs for 578 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 = -408.01634995 -408.019485342 -408.019485342 Force two-norm initial, final = 0.800842 2.58429e-06 Force max component initial, final = 0.762906 2.03157e-06 Final line search alpha, max atom move = 1 2.03157e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74176 | 0.74176 | 0.74176 | 0.0 | 79.14 Neigh | 0.078464 | 0.078464 | 0.078464 | 0.0 | 8.37 Comm | 0.049322 | 0.049322 | 0.049322 | 0.0 | 5.26 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.06688 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1209415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209415 -407.96565 -407.96565 225.31393 -97.250644 55.973538 717.21888 -407.96565 0 1209500 -407.9677 -407.9677 12.289205 26.904699 44.189126 -34.226211 -407.9677 0 1209600 -407.96772 -407.96772 0.063374237 0.0084090124 0.11748763 0.064226065 -407.96772 0 1209700 -407.96772 -407.96772 0.24286668 0.28498999 0.20341233 0.24019771 -407.96772 0 1209800 -407.96772 -407.96772 0.0038719869 -0.1088468 0.005304213 0.11515855 -407.96772 0 1209874 -407.96772 -407.96772 2.5310724e-05 0.0010206233 -0.0014689294 0.0005242382 -407.96772 0 Loop time of 0.822092 on 1 procs for 459 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 = -407.965652043 -407.967720891 -407.967720891 Force two-norm initial, final = 0.646464 1.63363e-06 Force max component initial, final = 0.614905 1.25962e-06 Final line search alpha, max atom move = 1 1.25962e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68051 | 0.68051 | 0.68051 | 0.0 | 82.78 Neigh | 0.04531 | 0.04531 | 0.04531 | 0.0 | 5.51 Comm | 0.030834 | 0.030834 | 0.030834 | 0.0 | 3.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.06487 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1209874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209874 -407.92748 -407.92748 170.28505 -76.439502 42.75321 544.54143 -407.92748 0 1209900 -407.92857 -407.92857 -49.618745 -166.64105 0.28852994 17.496286 -407.92857 0 1210000 -407.92868 -407.92868 -2.7910095 -4.9526065 -1.7902917 -1.6301301 -407.92868 0 1210100 -407.92868 -407.92868 0.51317141 0.70819891 0.93063044 -0.099315132 -407.92868 0 1210200 -407.92868 -407.92868 -0.0055310859 -0.045517266 0.069138002 -0.040213994 -407.92868 0 1210300 -407.92868 -407.92868 0.00060714405 0.00024770848 0.00033658899 0.0012371347 -407.92868 0 1210400 -407.92868 -407.92868 1.0629315e-06 4.8716196e-06 7.8655409e-06 -9.5483661e-06 -407.92868 0 1210500 -407.92868 -407.92868 1.0943771e-08 3.533779e-08 -2.8382976e-08 2.5876498e-08 -407.92868 0 1210600 -407.92868 -407.92868 -5.4012155e-09 -1.7411369e-08 3.2016807e-09 -1.9939578e-09 -407.92868 0 1210617 -407.92868 -407.92868 1.7224917e-09 -5.6208923e-09 7.4075978e-09 3.3807696e-09 -407.92868 0 Loop time of 0.985434 on 1 procs for 743 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 = -407.92748367 -407.928681322 -407.928681322 Force two-norm initial, final = 0.490964 9.5452e-12 Force max component initial, final = 0.466968 6.3533e-12 Final line search alpha, max atom move = 1 6.3533e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8527 | 0.8527 | 0.8527 | 0.0 | 86.53 Neigh | 0.024787 | 0.024787 | 0.024787 | 0.0 | 2.52 Comm | 0.027214 | 0.027214 | 0.027214 | 0.0 | 2.76 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.0797 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1210617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210617 -407.9014 -407.9014 117.42014 -50.001405 31.523279 370.73855 -407.9014 0 1210700 -407.90195 -407.90195 -17.413062 -14.628621 -24.012854 -13.597711 -407.90195 0 1210800 -407.90195 -407.90195 -0.28838164 -0.54178697 0.032984571 -0.35634252 -407.90195 0 1210900 -407.90195 -407.90195 0.24137423 0.66150689 0.48419855 -0.42158277 -407.90195 0 1211000 -407.90195 -407.90195 -0.21860816 -0.65130348 0.2852545 -0.28977549 -407.90195 0 1211100 -407.90195 -407.90195 0.0018293108 0.020411204 0.029532418 -0.04445569 -407.90195 0 1211200 -407.90195 -407.90195 0.00013410236 0.00051251928 6.7755813e-05 -0.00017796801 -407.90195 0 1211300 -407.90195 -407.90195 0.00026851443 0.0014300157 3.8308715e-06 -0.00062830334 -407.90195 0 1211400 -407.90195 -407.90195 1.0233162e-07 1.2225618e-07 8.5132559e-08 9.960613e-08 -407.90195 0 1211446 -407.90195 -407.90195 8.8441585e-09 2.2779254e-08 1.9724154e-08 -1.5970933e-08 -407.90195 0 Loop time of 1.35959 on 1 procs for 829 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 = -407.901397169 -407.901951621 -407.901951621 Force two-norm initial, final = 0.333962 3.25079e-11 Force max component initial, final = 0.317982 1.9541e-11 Final line search alpha, max atom move = 1 1.9541e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1804 | 1.1804 | 1.1804 | 0.0 | 86.82 Neigh | 0.033235 | 0.033235 | 0.033235 | 0.0 | 2.44 Comm | 0.02993 | 0.02993 | 0.02993 | 0.0 | 2.20 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.115 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1211446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211446 -407.88784 -407.88784 61.482096 -26.321223 18.646723 192.12079 -407.88784 0 1211500 -407.88799 -407.88799 -1.7563318 -1.8660783 -2.3625326 -1.0403845 -407.88799 0 1211600 -407.88799 -407.88799 -0.5303448 -1.076913 0.094574534 -0.60869594 -407.88799 0 1211700 -407.88799 -407.88799 -0.98664443 -1.6513955 0.47208391 -1.7806217 -407.88799 0 1211800 -407.88799 -407.88799 -1.3377248 -1.612935 -1.2987732 -1.1014662 -407.88799 0 1211900 -407.88799 -407.88799 -0.00062512734 -0.010597162 -0.035580821 0.044302601 -407.88799 0 1211948 -407.88799 -407.88799 -4.0120861e-06 -0.00014869675 5.2945848e-05 8.3714647e-05 -407.88799 0 Loop time of 1.10884 on 1 procs for 502 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 = -407.887844666 -407.887993974 -407.887993974 Force two-norm initial, final = 0.173193 2.25468e-07 Force max component initial, final = 0.164802 1.27564e-07 Final line search alpha, max atom move = 1 1.27564e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96393 | 0.96393 | 0.96393 | 0.0 | 86.93 Neigh | 0.014052 | 0.014052 | 0.014052 | 0.0 | 1.27 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 2.30 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.1048 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1211948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211948 -407.88713 -407.88713 3.7970127 -0.98406492 0.34159772 12.033505 -407.88713 0 1212000 -407.88713 -407.88713 -0.054271497 -0.061815527 -0.076352402 -0.024646562 -407.88713 0 1212100 -407.88713 -407.88713 7.318381e-05 0.00032450475 -0.00080004142 0.0006950881 -407.88713 0 1212200 -407.88713 -407.88713 5.165021e-05 6.1667722e-05 4.8272302e-05 4.5010607e-05 -407.88713 0 1212300 -407.88713 -407.88713 -6.4905553e-08 1.1183795e-07 2.3053075e-07 -5.3708536e-07 -407.88713 0 1212393 -407.88713 -407.88713 -1.0862524e-08 -1.2844262e-08 -8.5930313e-09 -1.115028e-08 -407.88713 0 Loop time of 0.641172 on 1 procs for 445 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 = -407.887129369 -407.887129961 -407.887129961 Force two-norm initial, final = 0.0107478 1.89751e-11 Force max component initial, final = 0.0103231 1.10187e-11 Final line search alpha, max atom move = 1 1.10187e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55759 | 0.55759 | 0.55759 | 0.0 | 86.96 Neigh | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.15 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 4.06 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.07 Other | | 0.05607 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1212393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212393 -407.89886 -407.89886 -50.647892 24.012756 -14.08276 -161.87367 -407.89886 0 1212400 -407.89894 -407.89894 -8.8380099 -17.178242 -10.239873 0.90408492 -407.89894 0 1212500 -407.89897 -407.89897 -2.4075831 -1.2975885 -3.7412104 -2.1839503 -407.89897 0 1212600 -407.89897 -407.89897 -0.18124886 -0.12770474 -0.25161826 -0.16442359 -407.89897 0 1212700 -407.89897 -407.89897 -0.061591405 0.074193156 -0.13664889 -0.12231848 -407.89897 0 1212800 -407.89897 -407.89897 -0.00049986339 -0.00043055291 -0.00053442728 -0.00053460999 -407.89897 0 1212900 -407.89897 -407.89897 -1.8754579e-06 -2.0667122e-07 -2.8876686e-06 -2.5320338e-06 -407.89897 0 1213000 -407.89897 -407.89897 -9.0503725e-09 -2.1024177e-08 -1.6960722e-09 -4.4308689e-09 -407.89897 0 1213033 -407.89897 -407.89897 3.1005582e-09 2.3389114e-09 3.6913615e-09 3.2714017e-09 -407.89897 0 Loop time of 0.837585 on 1 procs for 640 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 = -407.898861569 -407.898971845 -407.898971845 Force two-norm initial, final = 0.146138 5.51351e-12 Force max component initial, final = 0.138866 3.16654e-12 Final line search alpha, max atom move = 1 3.16654e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68215 | 0.68215 | 0.68215 | 0.0 | 81.44 Neigh | 0.036326 | 0.036326 | 0.036326 | 0.0 | 4.34 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 4.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.07 Other | | 0.08104 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1213033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213033 -407.92307 -407.92307 -103.8946 47.561664 -27.626023 -331.61943 -407.92307 0 1213042 -407.92378 -407.92378 4.2609624 13.688953 -19.016749 18.110683 -407.92378 0 Loop time of 0.0390229 on 1 procs for 9 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.923068925 -407.923775326 -407.923775326 Force two-norm initial, final = 0.299097 0.0363886 Force max component initial, final = 0.284469 0.016311 Final line search alpha, max atom move = 5.70758e-06 9.3096e-08 Iterations, force evaluations = 9 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02904 | 0.02904 | 0.02904 | 0.0 | 74.42 Neigh | 0.0057065 | 0.0057065 | 0.0057065 | 0.0 | 14.62 Comm | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.09 Other | | 0.002964 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1213042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213042 -407.95948 -407.95948 -149.49086 77.957227 -59.030478 -467.39932 -407.95948 0 1213100 -407.96172 -407.96172 -23.11831 -18.391498 -7.8742674 -43.089164 -407.96172 0 1213200 -407.9618 -407.9618 -3.149502 -5.5895474 4.6754218 -8.5343804 -407.9618 0 1213300 -407.9618 -407.9618 0.061424074 0.15147473 0.069997539 -0.037200048 -407.9618 0 1213400 -407.9618 -407.9618 0.0023941272 -0.062202501 0.051622631 0.017762252 -407.9618 0 1213500 -407.9618 -407.9618 1.613582e-06 4.5210238e-06 1.311273e-05 -1.2793007e-05 -407.9618 0 1213548 -407.9618 -407.9618 0.00013698132 0.00022555409 0.00016938059 1.6009271e-05 -407.9618 0 Loop time of 0.716912 on 1 procs for 506 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 = -407.959476993 -407.96179972 -407.96179972 Force two-norm initial, final = 0.429758 2.42853e-07 Force max component initial, final = 0.400901 1.93416e-07 Final line search alpha, max atom move = 1 1.93416e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59731 | 0.59731 | 0.59731 | 0.0 | 83.32 Neigh | 0.041423 | 0.041423 | 0.041423 | 0.0 | 5.78 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 2.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.07 Other | | 0.05947 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213548 -408.00927 -408.00927 -200.88179 88.140033 -50.738119 -640.04729 -408.00927 0 1213559 -408.01076 -408.01076 141.5277 148.51514 301.71683 -25.648864 -408.01076 0 Loop time of 0.0363309 on 1 procs for 11 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.009268243 -408.010760672 -408.010760672 Force two-norm initial, final = 0.577446 0.292808 Force max component initial, final = 0.548884 0.258709 Final line search alpha, max atom move = 6.95505e-08 1.79933e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027843 | 0.027843 | 0.027843 | 0.0 | 76.64 Neigh | 0.004648 | 0.004648 | 0.004648 | 0.0 | 12.79 Comm | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002618 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213559 -408.06909 -408.06909 -106.95508 239.93744 243.05804 -803.86074 -408.06909 0 1213600 -408.07416 -408.07416 9.5340664 0.037206835 -1.0241773 29.58917 -408.07416 0 1213700 -408.07464 -408.07464 1.2078659 1.135413 1.0448118 1.443373 -408.07464 0 1213800 -408.07464 -408.07464 -0.67912122 -1.0207168 -1.1535821 0.13693526 -408.07464 0 1213900 -408.07464 -408.07464 -0.47618335 -0.23786586 -0.20871643 -0.98196774 -408.07464 0 1214000 -408.07464 -408.07464 0.063318978 -0.011476372 -0.024089011 0.22552232 -408.07464 0 1214100 -408.07464 -408.07464 0.00026254923 0.00018758553 0.00034343015 0.000256632 -408.07464 0 1214200 -408.07464 -408.07464 2.7758172e-07 5.4938324e-06 1.4286295e-06 -6.0897167e-06 -408.07464 0 1214300 -408.07464 -408.07464 -1.1177403e-08 -9.8164819e-08 7.183343e-08 -7.2008203e-09 -408.07464 0 1214373 -408.07464 -408.07464 6.7957448e-09 9.4683921e-09 1.1021235e-08 -1.0239222e-10 -408.07464 0 Loop time of 0.97681 on 1 procs for 814 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 = -408.069092196 -408.074641252 -408.074641252 Force two-norm initial, final = 0.778255 1.26648e-11 Force max component initial, final = 0.68916 9.44595e-12 Final line search alpha, max atom move = 1 9.44595e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82081 | 0.82081 | 0.82081 | 0.0 | 84.03 Neigh | 0.045504 | 0.045504 | 0.045504 | 0.0 | 4.66 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 2.94 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.08 Other | | 0.08086 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1214373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214373 -408.14413 -408.14413 -287.90441 107.77066 -62.92821 -908.55569 -408.14413 0 1214400 -408.14809 -408.14809 11.821018 -151.54749 151.83122 35.179325 -408.14809 0 1214500 -408.1485 -408.1485 9.8130689 40.09188 -9.3493087 -1.303365 -408.1485 0 1214600 -408.14851 -408.14851 -1.2935592 -1.2731868 -1.4246505 -1.1828405 -408.14851 0 1214700 -408.14851 -408.14851 0.094353043 -0.40928853 0.11974962 0.57259804 -408.14851 0 1214800 -408.14851 -408.14851 0.003894565 3.0686803e-05 1.2501323e-05 0.011640507 -408.14851 0 1214900 -408.14851 -408.14851 0.0063003473 0.0061711697 0.0057914321 0.0069384402 -408.14851 0 1215000 -408.14851 -408.14851 6.8913292e-06 9.4785283e-06 8.995251e-06 2.2002083e-06 -408.14851 0 1215100 -408.14851 -408.14851 -1.3888576e-08 -4.2335963e-08 -1.4278579e-08 1.4948813e-08 -408.14851 0 1215200 -408.14851 -408.14851 1.9602717e-08 2.0110083e-08 -1.540346e-08 5.4101527e-08 -408.14851 0 1215251 -408.14851 -408.14851 -1.2800004e-08 -2.1469183e-08 3.1906356e-09 -2.0121466e-08 -408.14851 0 Loop time of 1.29339 on 1 procs for 878 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 = -408.144126446 -408.1485072 -408.1485072 Force two-norm initial, final = 0.817672 2.65349e-11 Force max component initial, final = 0.778761 1.83937e-11 Final line search alpha, max atom move = 1 1.83937e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 85.35 Neigh | 0.054457 | 0.054457 | 0.054457 | 0.0 | 4.21 Comm | 0.030199 | 0.030199 | 0.030199 | 0.0 | 2.33 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.07 Other | | 0.1037 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215251 -408.2271 -408.2271 -320.67933 111.4377 -64.255275 -1009.2204 -408.2271 0 1215300 -408.23226 -408.23226 0.91454429 16.586473 31.58759 -45.43043 -408.23226 0 1215400 -408.23245 -408.23245 -4.0861084 -3.4328368 -4.4448119 -4.3806766 -408.23245 0 1215500 -408.23245 -408.23245 1.0899926 -0.021122933 2.4265521 0.86454867 -408.23245 0 1215600 -408.23245 -408.23245 0.62778222 0.27451704 0.56485043 1.0439792 -408.23245 0 1215700 -408.23245 -408.23245 0.55394233 0.94607021 0.22988643 0.48587035 -408.23245 0 1215800 -408.23245 -408.23245 -0.068908095 -0.13121972 0.087804416 -0.16330898 -408.23245 0 1215900 -408.23245 -408.23245 0.051566183 0.22979364 -0.12330276 0.048207671 -408.23245 0 1216000 -408.23245 -408.23245 -0.060771569 -0.097099752 -0.03186762 -0.053347333 -408.23245 0 1216100 -408.23245 -408.23245 -0.0006625516 -0.0010468152 0.0003271027 -0.0012679423 -408.23245 0 1216200 -408.23245 -408.23245 -2.0148987e-05 2.5772333e-05 -3.2559659e-05 -5.3659634e-05 -408.23245 0 1216300 -408.23245 -408.23245 -6.2435274e-08 -1.1432176e-07 1.1173395e-07 -1.8471801e-07 -408.23245 0 1216378 -408.23245 -408.23245 -1.1347047e-09 1.0922742e-08 -1.2518393e-08 -1.8084627e-09 -408.23245 0 Loop time of 1.52407 on 1 procs for 1127 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.227098678 -408.232453679 -408.232453679 Force two-norm initial, final = 0.907593 2.28928e-11 Force max component initial, final = 0.864779 1.07237e-11 Final line search alpha, max atom move = 1 1.07237e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 84.42 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 2.27 Comm | 0.049834 | 0.049834 | 0.049834 | 0.0 | 3.27 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.07 Other | | 0.1518 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1216378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216378 -408.31777 -408.31777 -341.75907 103.05702 -52.520837 -1075.8134 -408.31777 0 1216400 -408.32325 -408.32325 48.886595 -125.9321 84.050394 188.54149 -408.32325 0 1216500 -408.32388 -408.32388 21.779572 27.146838 14.882389 23.309489 -408.32388 0 1216600 -408.32388 -408.32388 -0.46871403 0.11717193 -0.86497035 -0.65834368 -408.32388 0 1216700 -408.32388 -408.32388 0.043217457 0.30084874 0.39393447 -0.56513084 -408.32388 0 1216800 -408.32388 -408.32388 -6.9219717e-05 0.00022580725 0.00045761211 -0.00089107851 -408.32388 0 1216822 -408.32388 -408.32388 -0.001934007 -0.001814809 -0.0024893689 -0.0014978431 -408.32388 0 Loop time of 0.555815 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 = -408.317774282 -408.323883356 -408.323883356 Force two-norm initial, final = 0.965979 2.96371e-06 Force max component initial, final = 0.921533 2.13174e-06 Final line search alpha, max atom move = 1 2.13174e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45239 | 0.45239 | 0.45239 | 0.0 | 81.39 Neigh | 0.041092 | 0.041092 | 0.041092 | 0.0 | 7.39 Comm | 0.016868 | 0.016868 | 0.016868 | 0.0 | 3.03 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.08 Other | | 0.0449 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 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 : 1216822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216822 -408.41349 -408.41349 -353.77801 81.512703 -34.651213 -1108.1955 -408.41349 0 1216900 -408.41929 -408.41929 -3.521989 25.627049 -17.177116 -19.0159 -408.41929 0 1217000 -408.41936 -408.41936 -0.11640665 -1.1953581 -0.58737942 1.4335175 -408.41936 0 1217100 -408.41936 -408.41936 1.3416133 2.0059728 1.3861441 0.63272311 -408.41936 0 1217200 -408.41936 -408.41936 -0.3718094 -0.31770691 -1.5155182 0.71779693 -408.41936 0 1217300 -408.41936 -408.41936 0.013242345 -0.0082690933 0.039964715 0.0080314145 -408.41936 0 1217400 -408.41936 -408.41936 0.12849859 0.15398555 0.10953042 0.1219798 -408.41936 0 1217500 -408.41936 -408.41936 0.023714629 0.03667062 -0.020913636 0.055386902 -408.41936 0 1217535 -408.41936 -408.41936 -0.10422365 -0.1861449 -0.014969461 -0.1115566 -408.41936 0 Loop time of 0.96875 on 1 procs for 713 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 = -408.413490034 -408.419358761 -408.419358761 Force two-norm initial, final = 0.992768 0.000186793 Force max component initial, final = 0.948944 0.000159306 Final line search alpha, max atom move = 1 0.000159306 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78417 | 0.78417 | 0.78417 | 0.0 | 80.95 Neigh | 0.087617 | 0.087617 | 0.087617 | 0.0 | 9.04 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 2.66 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07028 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217535 -408.50821 -408.50821 -344.55491 45.985346 -5.4701105 -1074.18 -408.50821 0 1217600 -408.51366 -408.51366 7.4735091 -6.3168903 13.389102 15.348315 -408.51366 0 1217700 -408.51381 -408.51381 -0.13989804 -0.073016011 -0.066432497 -0.2802456 -408.51381 0 1217800 -408.51381 -408.51381 0.44216422 0.66598717 0.13097212 0.52953337 -408.51381 0 1217900 -408.51381 -408.51381 -0.14001669 1.2705979 0.74005627 -2.4307043 -408.51381 0 1218000 -408.51381 -408.51381 -0.0031555398 -0.038948717 0.02535041 0.0041316872 -408.51381 0 1218100 -408.51381 -408.51381 0.00057172677 0.0036462577 0.020499634 -0.022430711 -408.51381 0 1218200 -408.51381 -408.51381 0.0020823697 0.018394631 -0.021072595 0.008925073 -408.51381 0 1218266 -408.51381 -408.51381 0.00082872679 0.00046817917 0.0011898076 0.00082819356 -408.51381 0 Loop time of 1.0938 on 1 procs for 731 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 = -408.508206658 -408.513809976 -408.513809976 Force two-norm initial, final = 0.961042 1.33162e-06 Force max component initial, final = 0.919505 1.01816e-06 Final line search alpha, max atom move = 1 1.01816e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92908 | 0.92908 | 0.92908 | 0.0 | 84.94 Neigh | 0.054323 | 0.054323 | 0.054323 | 0.0 | 4.97 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 3.45 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.07183 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 1218266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218266 -408.59619 -408.59619 -313.98399 -4.1165443 35.839836 -973.67525 -408.59619 0 1218300 -408.60057 -408.60057 33.671541 88.407449 -86.261832 98.869005 -408.60057 0 1218400 -408.60086 -408.60086 -1.6619469 -1.7912981 2.9451354 -6.1396779 -408.60086 0 1218500 -408.60086 -408.60086 0.18609977 -0.41528561 1.5197013 -0.54611635 -408.60086 0 1218600 -408.60086 -408.60086 0.0039186186 -1.054141 -0.088784758 1.1546816 -408.60086 0 1218700 -408.60086 -408.60086 0.48838895 0.70249918 0.34864272 0.41402494 -408.60086 0 1218800 -408.60086 -408.60086 0.017684759 0.0038707173 0.018241617 0.030941942 -408.60086 0 1218900 -408.60086 -408.60086 0.0037833766 0.007028099 0.00060465703 0.0037173738 -408.60086 0 1218985 -408.60086 -408.60086 -5.7902549e-06 5.6779708e-07 -2.8428038e-05 1.0489476e-05 -408.60086 0 Loop time of 0.973595 on 1 procs for 719 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.596192673 -408.600857542 -408.600857542 Force two-norm initial, final = 0.871652 1.26223e-07 Force max component initial, final = 0.833208 2.6727e-08 Final line search alpha, max atom move = 1 2.6727e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83591 | 0.83591 | 0.83591 | 0.0 | 85.86 Neigh | 0.039933 | 0.039933 | 0.039933 | 0.0 | 4.10 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.63 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.0713 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1218985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218985 -408.67071 -408.67071 -263.44181 -67.978148 84.387717 -806.73498 -408.67071 0 1219000 -408.67354 -408.67354 -65.81035 -109.07729 60.891674 -149.24544 -408.67354 0 1219100 -408.67392 -408.67392 -0.98114148 -2.6329997 0.29654337 -0.6069681 -408.67392 0 1219200 -408.67393 -408.67393 -0.038788534 0.29580874 0.22538716 -0.63756151 -408.67393 0 1219300 -408.67393 -408.67393 0.017165524 -0.091439677 0.055827078 0.087109172 -408.67393 0 1219400 -408.67393 -408.67393 0.0043139797 0.0042118378 0.0045241997 0.0042059017 -408.67393 0 1219500 -408.67393 -408.67393 0.00010465294 9.9423192e-05 0.00011867853 9.5857114e-05 -408.67393 0 1219600 -408.67393 -408.67393 1.1929238e-07 8.0764148e-08 1.5196015e-07 1.2515283e-07 -408.67393 0 1219700 -408.67393 -408.67393 5.1129042e-09 7.2052528e-09 7.0954933e-10 7.4239104e-09 -408.67393 0 1219711 -408.67393 -408.67393 -1.4912454e-09 -3.8076572e-09 -3.1443527e-09 2.4782736e-09 -408.67393 0 Loop time of 1.11333 on 1 procs for 726 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 = -408.670713709 -408.673930938 -408.673930938 Force two-norm initial, final = 0.728085 6.30873e-12 Force max component initial, final = 0.690162 3.25642e-12 Final line search alpha, max atom move = 1 3.25642e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98005 | 0.98005 | 0.98005 | 0.0 | 88.03 Neigh | 0.033702 | 0.033702 | 0.033702 | 0.0 | 3.03 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 2.29 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.07 Other | | 0.07314 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1219711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219711 -408.72455 -408.72455 -188.90817 -139.20071 145.36418 -572.88798 -408.72455 0 1219800 -408.72617 -408.72617 33.414064 27.889759 35.163097 37.189335 -408.72617 0 1219900 -408.72619 -408.72619 1.7012902 1.5589321 2.0388947 1.5060437 -408.72619 0 1220000 -408.72619 -408.72619 1.1970835 1.4896281 1.5670767 0.53454571 -408.72619 0 1220100 -408.72619 -408.72619 0.38514144 0.2134636 1.185379 -0.2434183 -408.72619 0 1220200 -408.72619 -408.72619 0.089559787 -0.38504673 -0.31099586 0.96472195 -408.72619 0 1220300 -408.72619 -408.72619 -0.21165113 -0.1503864 -0.3548796 -0.12968738 -408.72619 0 1220400 -408.72619 -408.72619 0.00028126459 -0.0087267359 0.063697772 -0.054127242 -408.72619 0 1220500 -408.72619 -408.72619 -3.7007523e-05 0.00048922081 0.00035586127 -0.00095610466 -408.72619 0 1220600 -408.72619 -408.72619 -2.5383018e-07 4.0882469e-06 -5.3784885e-06 5.287511e-07 -408.72619 0 1220700 -408.72619 -408.72619 -6.4840651e-08 -7.769285e-08 -5.5154164e-08 -6.1674938e-08 -408.72619 0 1220740 -408.72619 -408.72619 -7.987863e-09 -1.841977e-09 -6.7507978e-09 -1.5370814e-08 -408.72619 0 Loop time of 1.44604 on 1 procs for 1029 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 = -408.724548417 -408.726186876 -408.726186876 Force two-norm initial, final = 0.541412 1.48903e-11 Force max component initial, final = 0.489998 1.31487e-11 Final line search alpha, max atom move = 1 1.31487e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 87.99 Neigh | 0.018942 | 0.018942 | 0.018942 | 0.0 | 1.31 Comm | 0.04725 | 0.04725 | 0.04725 | 0.0 | 3.27 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.08 Other | | 0.1061 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1220740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220740 -408.7522 -408.7522 -94.146949 -201.30008 208.92502 -290.06579 -408.7522 0 1220754 -408.75317 -408.75317 7.5203003 -1.1075487 13.153796 10.514653 -408.75317 0 Loop time of 0.036592 on 1 procs for 14 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.752197945 -408.753171031 -408.753171031 Force two-norm initial, final = 0.360034 0.0209506 Force max component initial, final = 0.24806 0.0112458 Final line search alpha, max atom move = 2.71368e-05 3.05176e-07 Iterations, force evaluations = 14 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029057 | 0.029057 | 0.029057 | 0.0 | 79.41 Neigh | 0.0036697 | 0.0036697 | 0.0036697 | 0.0 | 10.03 Comm | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002713 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1220754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220754 -408.75661 -408.75661 -8.6758753 -272.12563 267.93626 -21.83826 -408.75661 0 1220800 -408.75674 -408.75674 -1.1329486 -0.5218561 -1.0381911 -1.8387986 -408.75674 0 1220900 -408.75675 -408.75675 -0.005398888 -1.2676678 1.0598433 0.19162787 -408.75675 0 1221000 -408.75675 -408.75675 0.039605925 -0.077875931 0.17274185 0.02395186 -408.75675 0 1221100 -408.75675 -408.75675 0.028708024 -0.10810637 0.10856777 0.085662679 -408.75675 0 1221200 -408.75675 -408.75675 0.00085145583 0.00025365733 -0.00071257379 0.003013284 -408.75675 0 1221277 -408.75675 -408.75675 8.8597985e-08 9.8417227e-08 -7.1161267e-07 8.7898939e-07 -408.75675 0 Loop time of 0.995559 on 1 procs for 523 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 = -408.756605481 -408.756749091 -408.756749091 Force two-norm initial, final = 0.327482 5.73999e-09 Force max component initial, final = 0.232699 1.33356e-09 Final line search alpha, max atom move = 1 1.33356e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89768 | 0.89768 | 0.89768 | 0.0 | 90.17 Neigh | 0.01304 | 0.01304 | 0.01304 | 0.0 | 1.31 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 1.79 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.06634 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221277 -408.7376 -408.7376 68.69135 -303.5074 294.26638 215.31507 -408.7376 0 1221300 -408.73786 -408.73786 -6.1149984 -11.327103 -9.2788838 2.2609922 -408.73786 0 1221400 -408.73789 -408.73789 1.6533016 -0.43554727 4.4369932 0.95845885 -408.73789 0 1221500 -408.73789 -408.73789 0.2209444 0.47986725 0.29469255 -0.1117266 -408.73789 0 1221600 -408.73789 -408.73789 0.21251736 0.14122073 0.058033938 0.43829741 -408.73789 0 1221692 -408.73789 -408.73789 0.073956603 0.082386993 0.053142373 0.086340442 -408.73789 0 Loop time of 0.910717 on 1 procs for 415 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 = -408.737597992 -408.737886561 -408.737886561 Force two-norm initial, final = 0.409757 0.000112902 Force max component initial, final = 0.259532 7.38263e-05 Final line search alpha, max atom move = 1 7.38263e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78556 | 0.78556 | 0.78556 | 0.0 | 86.26 Neigh | 0.027989 | 0.027989 | 0.027989 | 0.0 | 3.07 Comm | 0.029044 | 0.029044 | 0.029044 | 0.0 | 3.19 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Other | | 0.06761 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221692 -408.7027 -408.7027 127.73101 -320.9526 309.05225 395.09339 -408.7027 0 1221693 -408.7027 -408.7027 127.73101 -320.9526 309.05225 395.09339 -408.7027 0 Loop time of 0.0286021 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.702704549 -408.702704549 -408.702704549 Force two-norm initial, final = 0.520244 0.520244 Force max component initial, final = 0.337865 0.337865 Final line search alpha, max atom move = 2.82265e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023961 | 0.023961 | 0.023961 | 0.0 | 83.77 Neigh | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 4.91 Comm | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002367 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1221693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221693 -408.74212 -408.74212 -15.606429 -360.54832 357.04623 -43.317201 -408.74212 0 1221700 -408.74223 -408.74223 1.5864589 14.168666 -6.6521644 -2.7571254 -408.74223 0 1221800 -408.74223 -408.74223 -0.062496339 -0.0348925 -0.056816305 -0.095780212 -408.74223 0 1221900 -408.74223 -408.74223 -0.019072233 -0.056341419 -0.013865724 0.012990444 -408.74223 0 1222000 -408.74223 -408.74223 -0.017462611 -0.027712526 0.010944128 -0.035619436 -408.74223 0 1222100 -408.74223 -408.74223 0.0002581397 -0.0010198986 -0.00043897391 0.0022332916 -408.74223 0 1222200 -408.74223 -408.74223 -3.6401199e-06 -4.533677e-06 -5.1391404e-06 -1.2475423e-06 -408.74223 0 1222300 -408.74223 -408.74223 1.3598734e-07 2.0823689e-07 6.115568e-08 1.3856944e-07 -408.74223 0 1222400 -408.74223 -408.74223 -1.8603957e-09 -3.4012136e-09 -9.6017969e-09 7.4218235e-09 -408.74223 0 1222428 -408.74223 -408.74223 -2.8620309e-09 -2.2385511e-09 -3.9384428e-09 -2.4090986e-09 -408.74223 0 Loop time of 0.937976 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 = -408.742124953 -408.742234166 -408.742234166 Force two-norm initial, final = 0.435721 4.70416e-12 Force max component initial, final = 0.308324 3.36685e-12 Final line search alpha, max atom move = 1 3.36685e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82664 | 0.82664 | 0.82664 | 0.0 | 88.13 Neigh | 0.0040154 | 0.0040154 | 0.0040154 | 0.0 | 0.43 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 2.66 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.0814 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222428 -408.70251 -408.70251 145.26826 -335.1821 325.84351 445.14337 -408.70251 0 1222500 -408.70349 -408.70349 -5.3951309 -8.0885122 -6.8215473 -1.2753331 -408.70349 0 1222600 -408.70351 -408.70351 0.19803741 0.48489206 -0.13486752 0.24408768 -408.70351 0 1222700 -408.70351 -408.70351 0.0016849943 0.19104851 -0.1529395 -0.033054034 -408.70351 0 1222800 -408.70351 -408.70351 -1.2176523 -1.3429827 -1.6422649 -0.66770936 -408.70351 0 1222900 -408.70351 -408.70351 -0.0098585845 0.005562636 -0.089676759 0.05453837 -408.70351 0 1223000 -408.70351 -408.70351 -0.00032461729 0.0004179383 -0.0017835215 0.00039173136 -408.70351 0 1223100 -408.70351 -408.70351 -0.0044832455 -0.0098817606 -0.00050734575 -0.0030606302 -408.70351 0 1223200 -408.70351 -408.70351 -9.2686587e-06 -1.1153871e-05 -1.2982995e-05 -3.6691104e-06 -408.70351 0 1223300 -408.70351 -408.70351 -5.7270365e-08 -3.5805695e-08 -6.8728528e-08 -6.7276873e-08 -408.70351 0 1223369 -408.70351 -408.70351 2.975039e-09 9.0543557e-10 2.4688707e-09 5.5508108e-09 -408.70351 0 Loop time of 1.56286 on 1 procs for 941 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 = -408.702505255 -408.703507645 -408.703507645 Force two-norm initial, final = 0.564865 6.40991e-12 Force max component initial, final = 0.380661 4.74623e-12 Final line search alpha, max atom move = 1 4.74623e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 87.07 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 1.83 Comm | 0.03269 | 0.03269 | 0.03269 | 0.0 | 2.09 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1396 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1223369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223369 -408.65998 -408.65998 159.77107 -308.67728 300.59006 487.40044 -408.65998 0 1223400 -408.6611 -408.6611 1.0705533 20.896652 -1.7465546 -15.938438 -408.6611 0 1223500 -408.66116 -408.66116 -1.8330639 -1.6287521 -0.7429727 -3.1274668 -408.66116 0 1223600 -408.66117 -408.66117 -0.33943017 -0.38869305 -0.51293903 -0.11665842 -408.66117 0 1223700 -408.66117 -408.66117 -0.16787525 -0.12033269 0.051448113 -0.43474117 -408.66117 0 1223800 -408.66117 -408.66117 0.12158278 0.1750095 0.11566594 0.074072904 -408.66117 0 1223900 -408.66117 -408.66117 -0.0081110266 -0.0074464595 -0.0024202484 -0.014466372 -408.66117 0 1223945 -408.66117 -408.66117 1.3073996e-06 0.00015711471 -9.1528257e-06 -0.00014403969 -408.66117 0 Loop time of 0.650864 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.65998193 -408.661165271 -408.661165271 Force two-norm initial, final = 0.572002 5.14933e-07 Force max component initial, final = 0.416842 1.34425e-07 Final line search alpha, max atom move = 1 1.34425e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55742 | 0.55742 | 0.55742 | 0.0 | 85.64 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 3.69 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.05079 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1223945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223945 -408.61859 -408.61859 159.20877 -267.35976 259.64632 485.33974 -408.61859 0 1224000 -408.61967 -408.61967 -50.240188 -72.963293 -37.66401 -40.093259 -408.61967 0 1224100 -408.61971 -408.61971 -0.067026255 0.54849525 0.35566237 -1.1052364 -408.61971 0 1224200 -408.61971 -408.61971 -0.025544798 0.6018665 0.13884079 -0.81734169 -408.61971 0 1224300 -408.61971 -408.61971 -0.00041030407 0.02853297 0.01736995 -0.047133832 -408.61971 0 1224321 -408.61971 -408.61971 0.056319279 0.072121557 0.040581457 0.056254821 -408.61971 0 Loop time of 0.452264 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.618588781 -408.61970568 -408.61970568 Force two-norm initial, final = 0.539142 9.60788e-05 Force max component initial, final = 0.415131 6.17107e-05 Final line search alpha, max atom move = 1 6.17107e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37894 | 0.37894 | 0.37894 | 0.0 | 83.79 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 5.38 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 2.85 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.10 Other | | 0.0356 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1224321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224321 -408.58244 -408.58244 141.93784 -210.15971 210.94901 425.02424 -408.58244 0 1224400 -408.58327 -408.58327 2.2555269 3.1478158 -0.92162152 4.5403866 -408.58327 0 1224500 -408.58328 -408.58328 1.1741257 1.1545944 0.862744 1.5050386 -408.58328 0 1224600 -408.58328 -408.58328 0.35922293 0.54346005 0.48773722 0.046471529 -408.58328 0 1224700 -408.58328 -408.58328 0.54914142 0.95177231 0.57979147 0.1158605 -408.58328 0 1224800 -408.58328 -408.58328 0.32720029 0.62691575 0.36585831 -0.01117318 -408.58328 0 1224900 -408.58328 -408.58328 0.0050341639 -0.014991487 0.019939386 0.010154592 -408.58328 0 1225000 -408.58328 -408.58328 0.0059250016 0.0082835089 0.0058670365 0.0036244595 -408.58328 0 1225023 -408.58328 -408.58328 -0.0015002981 -0.0014363356 -0.0018221501 -0.0012424088 -408.58328 0 Loop time of 1.13604 on 1 procs for 702 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.582441027 -408.583284928 -408.583284928 Force two-norm initial, final = 0.457994 3.62208e-06 Force max component initial, final = 0.363586 1.55878e-06 Final line search alpha, max atom move = 1 1.55878e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94213 | 0.94213 | 0.94213 | 0.0 | 82.93 Neigh | 0.069144 | 0.069144 | 0.069144 | 0.0 | 6.09 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.06 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.1005 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1225023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225023 -408.55528 -408.55528 106.5114 -157.1495 152.01582 324.66787 -408.55528 0 1225024 -408.55528 -408.55528 106.5114 -157.1495 152.01582 324.66787 -408.55528 0 Loop time of 0.0279059 on 1 procs for 1 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.5552758 -408.5552758 -408.5552758 Force two-norm initial, final = 0.345788 0.345788 Force max component initial, final = 0.277768 0.277768 Final line search alpha, max atom move = 6.8667e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023291 | 0.023291 | 0.023291 | 0.0 | 83.46 Neigh | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 5.00 Comm | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002359 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1225024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225024 -408.53678 -408.53678 177.68653 -255.19843 250.25373 538.00431 -408.53678 0 1225100 -408.5381 -408.5381 -3.5176534 9.2929175 -25.532124 5.6862464 -408.5381 0 1225200 -408.53811 -408.53811 -3.7449907 -5.3610231 -2.3818968 -3.4920523 -408.53811 0 1225300 -408.53811 -408.53811 0.21858225 0.604995 0.0706334 -0.019881641 -408.53811 0 1225372 -408.53811 -408.53811 0.0620761 0.085851488 -0.018438592 0.1188154 -408.53811 0 Loop time of 0.595131 on 1 procs for 348 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 = -408.536780265 -408.538114132 -408.538114132 Force two-norm initial, final = 0.57069 0.000140026 Force max component initial, final = 0.460287 0.000101642 Final line search alpha, max atom move = 1 0.000101642 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5132 | 0.5132 | 0.5132 | 0.0 | 86.23 Neigh | 0.031447 | 0.031447 | 0.031447 | 0.0 | 5.28 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 2.26 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.03655 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 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 : 1225372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225372 -408.53169 -408.53169 25.495014 -32.514513 34.281396 74.718157 -408.53169 0 1225400 -408.53171 -408.53171 -8.1963881 -18.977307 3.5533036 -9.1651612 -408.53171 0 1225500 -408.53171 -408.53171 0.016379041 0.028904111 -0.017543792 0.037776804 -408.53171 0 1225600 -408.53171 -408.53171 0.0029416448 0.0013149736 0.00053874167 0.006971219 -408.53171 0 1225638 -408.53171 -408.53171 6.6188476e-05 -2.6684151e-05 -1.6805296e-05 0.00024205487 -408.53171 0 Loop time of 0.659413 on 1 procs for 266 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 = -408.531687677 -408.531713885 -408.531713885 Force two-norm initial, final = 0.0781709 3.30876e-07 Force max component initial, final = 0.0639339 2.07116e-07 Final line search alpha, max atom move = 1 2.07116e-07 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57228 | 0.57228 | 0.57228 | 0.0 | 86.79 Neigh | 0.036762 | 0.036762 | 0.036762 | 0.0 | 5.57 Comm | 0.0094359 | 0.0094359 | 0.0094359 | 0.0 | 1.43 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.05 Other | | 0.04054 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225638 -408.53792 -408.53792 -25.738852 23.74608 -26.783401 -74.179235 -408.53792 0 1225700 -408.53794 -408.53794 0.059720742 2.0188961 -1.5354865 -0.30424745 -408.53794 0 1225800 -408.53794 -408.53794 0.15117746 0.088641043 0.19559553 0.16929582 -408.53794 0 1225808 -408.53794 -408.53794 0.025439211 0.054783534 -0.0038837111 0.025417811 -408.53794 0 Loop time of 0.205563 on 1 procs for 170 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 = -408.53792405 -408.537944403 -408.537944403 Force two-norm initial, final = 0.0723509 8.06446e-05 Force max component initial, final = 0.0634741 4.68756e-05 Final line search alpha, max atom move = 1 4.68756e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17753 | 0.17753 | 0.17753 | 0.0 | 86.36 Neigh | 0.0058753 | 0.0058753 | 0.0058753 | 0.0 | 2.86 Comm | 0.005475 | 0.005475 | 0.005475 | 0.0 | 2.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.08 Other | | 0.01646 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1225808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225808 -408.55442 -408.55442 -63.104704 88.573885 -85.498395 -192.3896 -408.55442 0 1225900 -408.55459 -408.55459 2.4366736 -0.33197886 0.47256885 7.1694307 -408.55459 0 1226000 -408.5546 -408.5546 -0.042789467 -0.092177587 -0.032350657 -0.0038401574 -408.5546 0 1226100 -408.5546 -408.5546 0.066521814 0.076184861 0.045137209 0.078243371 -408.5546 0 1226197 -408.5546 -408.5546 -0.0037115588 -0.0070594334 -0.00042405861 -0.0036511843 -408.5546 0 Loop time of 0.676878 on 1 procs for 389 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 = -408.554423782 -408.554597428 -408.554597428 Force two-norm initial, final = 0.201725 6.82411e-06 Force max component initial, final = 0.164622 6.03978e-06 Final line search alpha, max atom move = 1 6.03978e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57264 | 0.57264 | 0.57264 | 0.0 | 84.60 Neigh | 0.021584 | 0.021584 | 0.021584 | 0.0 | 3.19 Comm | 0.029605 | 0.029605 | 0.029605 | 0.0 | 4.37 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.06 Other | | 0.05261 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1226197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226197 -408.58116 -408.58116 -101.62913 146.37086 -142.29337 -308.96489 -408.58116 0 1226200 -408.58122 -408.58122 53.509321 -91.697009 145.41985 106.80513 -408.58122 0 1226300 -408.58161 -408.58161 -1.6071201 -11.191853 -2.8678217 9.2383143 -408.58161 0 1226400 -408.58162 -408.58162 -0.084832393 -0.21215279 0.088424534 -0.13076892 -408.58162 0 1226500 -408.58162 -408.58162 -0.0022203226 -0.0089445683 -0.0020217474 0.0043053479 -408.58162 0 1226600 -408.58162 -408.58162 -3.1003086e-07 -3.9602296e-06 1.0891677e-06 1.9409693e-06 -408.58162 0 1226680 -408.58162 -408.58162 -1.9831915e-07 -2.5582103e-07 -2.3476056e-07 -1.0437585e-07 -408.58162 0 Loop time of 0.816515 on 1 procs for 483 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 = -408.581159642 -408.581615735 -408.581615735 Force two-norm initial, final = 0.326951 3.11585e-10 Force max component initial, final = 0.264357 2.18841e-10 Final line search alpha, max atom move = 1 2.18841e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70098 | 0.70098 | 0.70098 | 0.0 | 85.85 Neigh | 0.040191 | 0.040191 | 0.040191 | 0.0 | 4.92 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 2.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.05824 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226680 -408.61662 -408.61662 -133.67534 197.18492 -195.25557 -402.95538 -408.61662 0 1226700 -408.61729 -408.61729 20.361587 52.214444 41.245702 -32.375386 -408.61729 0 1226800 -408.61741 -408.61741 -1.1218742 -0.370256 -2.2504091 -0.74495742 -408.61741 0 1226900 -408.61741 -408.61741 -0.052917614 -0.096246248 -0.054637535 -0.0078690614 -408.61741 0 1227000 -408.61741 -408.61741 -0.0019398362 -0.0077699405 0.0020141438 -6.3711738e-05 -408.61741 0 1227100 -408.61741 -408.61741 -0.00084292116 -0.00023812735 -0.0014517932 -0.00083884295 -408.61741 0 1227200 -408.61741 -408.61741 -1.3926111e-07 -6.4134655e-08 -3.5457657e-07 9.2789302e-10 -408.61741 0 1227300 -408.61741 -408.61741 5.0970994e-09 7.1288995e-09 4.9568118e-09 3.2055869e-09 -408.61741 0 1227307 -408.61741 -408.61741 -1.541027e-10 1.3078997e-09 1.241708e-09 -3.0119158e-09 -408.61741 0 Loop time of 1.22307 on 1 procs for 627 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 = -408.616624602 -408.617414578 -408.617414578 Force two-norm initial, final = 0.431739 3.47699e-12 Force max component initial, final = 0.344748 2.57706e-12 Final line search alpha, max atom move = 1 2.57706e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 86.27 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 2.32 Comm | 0.049762 | 0.049762 | 0.049762 | 0.0 | 4.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.05 Other | | 0.08893 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1227307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227307 -408.65756 -408.65756 -151.00536 250.71001 -241.21235 -462.51375 -408.65756 0 1227400 -408.65861 -408.65861 0.69334912 -2.2620713 0.46468858 3.8774301 -408.65861 0 1227500 -408.65863 -408.65863 -0.53006602 0.61509629 -0.46234421 -1.7429502 -408.65863 0 1227600 -408.65863 -408.65863 -0.0014620222 -0.10828853 -0.037889209 0.14179167 -408.65863 0 1227700 -408.65863 -408.65863 1.6824072e-05 0.0031031183 -0.0022993731 -0.00075327294 -408.65863 0 1227783 -408.65863 -408.65863 -9.7531533e-08 9.909042e-08 -4.3547588e-07 4.3790866e-08 -408.65863 0 Loop time of 0.838929 on 1 procs for 476 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 = -408.657562895 -408.658626805 -408.658626805 Force two-norm initial, final = 0.509925 2.36676e-09 Force max component initial, final = 0.395659 5.22247e-10 Final line search alpha, max atom move = 1 5.22247e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69395 | 0.69395 | 0.69395 | 0.0 | 82.72 Neigh | 0.048186 | 0.048186 | 0.048186 | 0.0 | 5.74 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.97 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.06 Other | | 0.07975 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1227783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227783 -408.70101 -408.70101 -159.12537 285.89176 -282.26997 -480.99791 -408.70101 0 1227800 -408.70198 -408.70198 17.331283 -76.075557 107.04273 21.026681 -408.70198 0 1227900 -408.70217 -408.70217 5.4602645 23.692761 7.3750455 -14.687012 -408.70217 0 1228000 -408.70218 -408.70218 -1.6322337 -1.4566931 -1.4868126 -1.9531956 -408.70218 0 1228100 -408.70218 -408.70218 -0.00062713482 -0.20861913 -0.29762345 0.50436118 -408.70218 0 1228200 -408.70218 -408.70218 0.0020279092 0.0014409064 0.005068014 -0.00042519266 -408.70218 0 1228300 -408.70218 -408.70218 0.0010212514 0.00025051184 0.00098987917 0.0018233632 -408.70218 0 1228400 -408.70218 -408.70218 -2.9960684e-07 -3.5731954e-06 9.8073857e-07 1.6936363e-06 -408.70218 0 1228500 -408.70218 -408.70218 3.3227743e-08 5.2304282e-09 3.0662029e-11 9.4422137e-08 -408.70218 0 1228583 -408.70218 -408.70218 -2.7954556e-09 -5.8023153e-09 3.1392632e-09 -5.7233147e-09 -408.70218 0 Loop time of 0.978442 on 1 procs for 800 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 = -408.701007656 -408.702180277 -408.702180277 Force two-norm initial, final = 0.550949 8.12452e-12 Force max component initial, final = 0.411421 4.96099e-12 Final line search alpha, max atom move = 1 4.96099e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82832 | 0.82832 | 0.82832 | 0.0 | 84.66 Neigh | 0.045167 | 0.045167 | 0.045167 | 0.0 | 4.62 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 2.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.0766 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228583 -408.74082 -408.74082 -142.38324 317.93223 -308.52071 -436.56125 -408.74082 0 1228600 -408.74169 -408.74169 1.6695026 128.79309 -20.827634 -102.95695 -408.74169 0 1228700 -408.74182 -408.74182 7.1951093 9.9144755 1.9993624 9.67149 -408.74182 0 1228800 -408.74183 -408.74183 -0.7237838 -0.75781263 -0.93572348 -0.4778153 -408.74183 0 1228900 -408.74183 -408.74183 -0.056735704 -0.070856405 -0.26920998 0.16985928 -408.74183 0 1229000 -408.74183 -408.74183 -0.46643498 -1.0543338 -0.39818604 0.053214936 -408.74183 0 1229100 -408.74183 -408.74183 0.0060918877 0.0065300966 0.028519225 -0.016773658 -408.74183 0 1229200 -408.74183 -408.74183 0.001351777 0.00067787576 0.0017331371 0.001644318 -408.74183 0 1229300 -408.74183 -408.74183 -5.2675725e-06 0.00038816436 -0.0003998051 -4.1619784e-06 -408.74183 0 1229400 -408.74183 -408.74183 -2.6160552e-08 -2.5768339e-08 -4.7945354e-08 -4.7679627e-09 -408.74183 0 1229464 -408.74183 -408.74183 -7.6257261e-09 -4.3737336e-09 -5.5380095e-09 -1.2965435e-08 -408.74183 0 Loop time of 1.4224 on 1 procs for 881 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 = -408.74081834 -408.741825668 -408.741825668 Force two-norm initial, final = 0.54459 1.28365e-11 Force max component initial, final = 0.373364 1.10898e-11 Final line search alpha, max atom move = 1 1.10898e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2535 | 1.2535 | 1.2535 | 0.0 | 88.13 Neigh | 0.028601 | 0.028601 | 0.028601 | 0.0 | 2.01 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 2.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.09897 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1229464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229464 -408.77057 -408.77057 -103.27755 333.45727 -318.67405 -324.61588 -408.77057 0 1229500 -408.77114 -408.77114 14.340522 10.17258 22.672589 10.176397 -408.77114 0 1229600 -408.77117 -408.77117 0.062429462 0.013618431 0.059266202 0.11440375 -408.77117 0 1229700 -408.77117 -408.77117 -0.07792845 -0.45388458 0.14280063 0.077298598 -408.77117 0 1229800 -408.77117 -408.77117 0.00010584884 0.0046164162 0.0095604732 -0.013859343 -408.77117 0 1229803 -408.77117 -408.77117 -0.00071874196 -0.0059958707 0.013584292 -0.009744647 -408.77117 0 Loop time of 0.601339 on 1 procs for 339 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 = -408.770566479 -408.771173578 -408.771173578 Force two-norm initial, final = 0.490266 1.52711e-05 Force max component initial, final = 0.285154 1.16184e-05 Final line search alpha, max atom move = 1 1.16184e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50108 | 0.50108 | 0.50108 | 0.0 | 83.33 Neigh | 0.035725 | 0.035725 | 0.035725 | 0.0 | 5.94 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 2.20 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.07 Other | | 0.05082 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1229803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229803 -408.78479 -408.78479 -49.620917 315.7561 -314.20546 -150.41339 -408.78479 0 1229900 -408.78498 -408.78498 0.61111131 1.130938 -0.09759942 0.7999954 -408.78498 0 1230000 -408.78498 -408.78498 0.10627099 0.099052201 0.10919711 0.11056365 -408.78498 0 1230100 -408.78498 -408.78498 0.058763026 0.017104498 0.067838056 0.091346523 -408.78498 0 1230200 -408.78498 -408.78498 3.8841986e-06 3.8420366e-06 -4.1377935e-06 1.1948353e-05 -408.78498 0 1230274 -408.78498 -408.78498 -6.0431196e-08 -5.8922889e-08 -6.4927614e-08 -5.7443084e-08 -408.78498 0 Loop time of 0.68776 on 1 procs for 471 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 = -408.784793098 -408.78498017 -408.78498017 Force two-norm initial, final = 0.404027 1.12995e-10 Force max component initial, final = 0.269995 5.55304e-11 Final line search alpha, max atom move = 1 5.55304e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61218 | 0.61218 | 0.61218 | 0.0 | 89.01 Neigh | 0.0088887 | 0.0088887 | 0.0088887 | 0.0 | 1.29 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 2.30 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.05029 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 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 : 1230274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230274 -408.77585 -408.77585 35.115109 292.08494 -284.01265 97.273036 -408.77585 0 1230300 -408.77595 -408.77595 -0.022044251 -25.365142 9.2128095 16.0862 -408.77595 0 1230400 -408.77596 -408.77596 0.3427985 0.08076925 0.51024618 0.43738006 -408.77596 0 1230500 -408.77596 -408.77596 0.35457321 0.60634916 0.18869555 0.26867493 -408.77596 0 1230600 -408.77596 -408.77596 0.22986778 -0.047269985 0.43123727 0.30563604 -408.77596 0 1230700 -408.77596 -408.77596 0.018942194 0.043219698 0.055416331 -0.041809446 -408.77596 0 1230800 -408.77596 -408.77596 -0.0014186657 -0.0078997262 0.010214148 -0.0065704193 -408.77596 0 1230900 -408.77596 -408.77596 -0.00016567145 -0.00016213544 -0.00014990058 -0.00018497832 -408.77596 0 1230994 -408.77596 -408.77596 4.9262002e-06 5.5925599e-06 4.7926225e-06 4.3934182e-06 -408.77596 0 Loop time of 1.04086 on 1 procs for 720 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 = -408.775853136 -408.775958236 -408.775958236 Force two-norm initial, final = 0.359095 1.42659e-08 Force max component initial, final = 0.249746 4.78088e-09 Final line search alpha, max atom move = 1 4.78088e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91015 | 0.91015 | 0.91015 | 0.0 | 87.44 Neigh | 0.0065515 | 0.0065515 | 0.0065515 | 0.0 | 0.63 Comm | 0.048024 | 0.048024 | 0.048024 | 0.0 | 4.61 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.07 Other | | 0.07523 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 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 : 1230994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230994 -408.74115 -408.74115 127.98003 237.15004 -238.72514 385.51518 -408.74115 0 1231000 -408.74167 -408.74167 -17.504546 -16.561004 -42.248881 6.2962467 -408.74167 0 1231100 -408.74188 -408.74188 -0.22156886 -0.55456679 -0.96015639 0.85001659 -408.74188 0 1231200 -408.74189 -408.74189 -1.6903937 -2.3676832 -1.8166966 -0.88680126 -408.74189 0 1231300 -408.74189 -408.74189 0.75279217 0.74870299 1.0066171 0.50305641 -408.74189 0 1231400 -408.74189 -408.74189 0.0025039722 -0.080667875 0.1296733 -0.041493507 -408.74189 0 1231500 -408.74189 -408.74189 -0.0015147641 -0.015760291 0.0016667468 0.0095492513 -408.74189 0 1231600 -408.74189 -408.74189 -0.00057133618 -0.0011362434 0.0059282979 -0.0065060631 -408.74189 0 1231700 -408.74189 -408.74189 0.0010636586 0.0010603925 0.0010681802 0.0010624031 -408.74189 0 1231800 -408.74189 -408.74189 3.7563079e-07 -7.8382626e-08 1.5082447e-07 1.0544505e-06 -408.74189 0 1231882 -408.74189 -408.74189 -5.5739402e-09 -1.0914879e-09 -2.4797982e-09 -1.3150535e-08 -408.74189 0 Loop time of 1.05338 on 1 procs for 888 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 = -408.741153723 -408.741887166 -408.741887166 Force two-norm initial, final = 0.449617 1.17437e-11 Force max component initial, final = 0.329641 1.12435e-11 Final line search alpha, max atom move = 1 1.12435e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91594 | 0.91594 | 0.91594 | 0.0 | 86.95 Neigh | 0.022665 | 0.022665 | 0.022665 | 0.0 | 2.15 Comm | 0.029048 | 0.029048 | 0.029048 | 0.0 | 2.76 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.08 Other | | 0.08466 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1231882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231882 -408.68162 -408.68162 220.10655 165.77307 -180.61211 675.15869 -408.68162 0 1231900 -408.68353 -408.68353 2.8607135 1.4904934 -14.785098 21.876745 -408.68353 0 1232000 -408.68373 -408.68373 11.741947 18.213367 4.1261883 12.886286 -408.68373 0 1232100 -408.68374 -408.68374 -0.12965704 -0.13168915 -0.14222191 -0.11506005 -408.68374 0 1232200 -408.68374 -408.68374 0.014970025 0.0076316513 -0.0041106968 0.041389121 -408.68374 0 1232300 -408.68374 -408.68374 -0.00025004885 -0.0020449386 0.0011866737 0.00010811836 -408.68374 0 1232400 -408.68374 -408.68374 2.9072588e-06 4.7117231e-06 8.2706902e-06 -4.2606369e-06 -408.68374 0 1232500 -408.68374 -408.68374 9.11004e-07 2.2494297e-06 -3.972906e-07 8.8087294e-07 -408.68374 0 1232540 -408.68374 -408.68374 -1.0088051e-08 1.0896119e-08 -8.8698008e-09 -3.2290471e-08 -408.68374 0 Loop time of 1.09512 on 1 procs for 658 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 = -408.681620311 -408.683740959 -408.683740959 Force two-norm initial, final = 0.640519 3.78504e-11 Force max component initial, final = 0.57736 2.76086e-11 Final line search alpha, max atom move = 1 2.76086e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92944 | 0.92944 | 0.92944 | 0.0 | 84.87 Neigh | 0.04519 | 0.04519 | 0.04519 | 0.0 | 4.13 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 2.10 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.09667 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232540 -408.60138 -408.60138 303.15828 90.236356 -116.01375 935.25224 -408.60138 0 1232600 -408.60517 -408.60517 -12.708524 3.2398775 -11.833553 -29.531895 -408.60517 0 1232700 -408.6053 -408.6053 -0.28700569 -1.4348262 -0.67808985 1.2518989 -408.6053 0 1232800 -408.60531 -408.60531 2.7531725 3.9598219 3.0247165 1.2749792 -408.60531 0 1232900 -408.60531 -408.60531 -0.00073837852 -0.0012279132 0.00022762657 -0.0012148489 -408.60531 0 1233000 -408.60531 -408.60531 -0.0036500823 -0.0057790371 -0.0055013276 0.00033011783 -408.60531 0 1233100 -408.60531 -408.60531 -3.4247748e-05 -4.0770008e-05 -3.6758707e-05 -2.5214529e-05 -408.60531 0 1233160 -408.60531 -408.60531 -3.4344464e-06 -4.6489648e-06 -2.9397196e-06 -2.7146548e-06 -408.60531 0 Loop time of 0.917394 on 1 procs for 620 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 = -408.601381835 -408.605308251 -408.605308251 Force two-norm initial, final = 0.847329 1.13176e-08 Force max component initial, final = 0.79991 3.97751e-09 Final line search alpha, max atom move = 1 3.97751e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75745 | 0.75745 | 0.75745 | 0.0 | 82.57 Neigh | 0.059211 | 0.059211 | 0.059211 | 0.0 | 6.45 Comm | 0.024275 | 0.024275 | 0.024275 | 0.0 | 2.65 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.07567 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233160 -408.50789 -408.50789 362.19321 16.898657 -60.638162 1130.3191 -408.50789 0 1233200 -408.51323 -408.51323 10.774427 -33.475453 14.429629 51.369104 -408.51323 0 1233300 -408.51345 -408.51345 0.70275195 0.5552274 0.78778218 0.76524626 -408.51345 0 1233400 -408.51345 -408.51345 0.035534022 -0.086013858 0.95408421 -0.76146829 -408.51345 0 1233500 -408.51345 -408.51345 0.41714795 0.67655156 0.11031743 0.46457486 -408.51345 0 1233600 -408.51345 -408.51345 6.9309128e-05 9.2192408e-05 -5.9257937e-05 0.00017499291 -408.51345 0 1233628 -408.51345 -408.51345 3.6953146e-05 5.5914329e-05 3.6203998e-05 1.8741111e-05 -408.51345 0 Loop time of 0.595071 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.507887565 -408.513447193 -408.513447193 Force two-norm initial, final = 1.01344 2.18874e-07 Force max component initial, final = 0.966974 4.88888e-08 Final line search alpha, max atom move = 1 4.88888e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48429 | 0.48429 | 0.48429 | 0.0 | 81.38 Neigh | 0.04603 | 0.04603 | 0.04603 | 0.0 | 7.74 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 3.01 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.07 Other | | 0.04631 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 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 : 1233628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233628 -408.40785 -408.40785 400.13496 -42.039541 -12.9538 1255.3982 -408.40785 0 1233700 -408.41436 -408.41436 2.9382726 75.464415 -48.4572 -18.192398 -408.41436 0 1233800 -408.41446 -408.41446 -4.9884706 -2.1075672 -12.166082 -0.69176224 -408.41446 0 1233900 -408.41446 -408.41446 -0.64249897 -0.30299451 0.081971047 -1.7064734 -408.41446 0 1234000 -408.41446 -408.41446 -0.16858281 -0.19966872 -0.62750727 0.32142756 -408.41446 0 1234100 -408.41446 -408.41446 0.012928967 -0.035453416 -0.20139262 0.27563293 -408.41446 0 1234200 -408.41446 -408.41446 -0.00048239624 -9.1180346e-05 -0.001204409 -0.0001515994 -408.41446 0 1234300 -408.41446 -408.41446 -2.000924e-05 1.9630231e-05 -4.0018167e-05 -3.9639786e-05 -408.41446 0 1234400 -408.41446 -408.41446 -6.2454009e-08 -7.7846067e-08 -8.92136e-08 -2.0302359e-08 -408.41446 0 1234430 -408.41446 -408.41446 -4.3379285e-09 7.8404651e-08 -1.0500641e-07 1.3587977e-08 -408.41446 0 Loop time of 1.12632 on 1 procs for 802 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 = -408.407854771 -408.414462447 -408.414462447 Force two-norm initial, final = 1.12309 1.13567e-10 Force max component initial, final = 1.07429 8.98882e-11 Final line search alpha, max atom move = 1 8.98882e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94228 | 0.94228 | 0.94228 | 0.0 | 83.66 Neigh | 0.05225 | 0.05225 | 0.05225 | 0.0 | 4.64 Comm | 0.031185 | 0.031185 | 0.031185 | 0.0 | 2.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.08 Other | | 0.09958 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1234430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234430 -408.3086 -408.3086 407.90969 -82.079084 22.061014 1283.7471 -408.3086 0 1234500 -408.3153 -408.3153 -40.976063 48.277907 -132.76491 -38.441183 -408.3153 0 1234600 -408.31541 -408.31541 0.69866735 -0.27320418 -0.60555128 2.9747575 -408.31541 0 1234700 -408.31541 -408.31541 1.4009646 2.806581 0.062304412 1.3340084 -408.31541 0 1234800 -408.31541 -408.31541 0.28622724 -0.93367538 2.5251425 -0.73278537 -408.31541 0 1234900 -408.31541 -408.31541 -1.0139014 -1.3781185 -0.84010381 -0.82348182 -408.31541 0 1235000 -408.31541 -408.31541 -0.0048242517 -0.012029549 0.0046667386 -0.007109945 -408.31541 0 1235100 -408.31541 -408.31541 -6.1081885e-05 -4.8071796e-05 7.4152863e-06 -0.00014258915 -408.31541 0 1235200 -408.31541 -408.31541 1.3855146e-09 6.0629157e-09 -1.7737106e-09 -1.3266114e-10 -408.31541 0 1235208 -408.31541 -408.31541 5.5922211e-09 3.8796513e-08 -1.693621e-08 -5.0836397e-09 -408.31541 0 Loop time of 1.17141 on 1 procs for 778 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 = -408.308601339 -408.315413328 -408.315413328 Force two-norm initial, final = 1.14969 3.69793e-11 Force max component initial, final = 1.09891 3.32296e-11 Final line search alpha, max atom move = 1 3.32296e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 86.37 Neigh | 0.044328 | 0.044328 | 0.044328 | 0.0 | 3.78 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 2.50 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.0851 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235208 -408.21489 -408.21489 394.33442 -112.32966 47.526502 1247.8064 -408.21489 0 1235227 -408.2204 -408.2204 34.292299 148.85885 -79.867633 33.88568 -408.2204 0 Loop time of 0.0620809 on 1 procs for 19 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.214893936 -408.220400918 -408.220400918 Force two-norm initial, final = 1.11943 0.158936 Force max component initial, final = 1.06853 0.127554 Final line search alpha, max atom move = 2.63169e-07 3.35683e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04412 | 0.04412 | 0.04412 | 0.0 | 71.07 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 18.16 Comm | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.07 Other | | 0.004468 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1235227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235227 -408.1273 -408.1273 405.38273 24.30706 -21.205057 1213.0462 -408.1273 0 1235300 -408.13465 -408.13465 30.637816 -36.827431 141.86831 -13.127433 -408.13465 0 1235400 -408.13502 -408.13502 0.44136438 -2.8869052 0.93795275 3.2730456 -408.13502 0 1235500 -408.13503 -408.13503 -0.13680978 0.79760625 -0.71488424 -0.49315135 -408.13503 0 1235600 -408.13503 -408.13503 -0.0048864672 0.003392406 0.0075883498 -0.025640157 -408.13503 0 1235700 -408.13503 -408.13503 0.0075215097 0.026508415 0.0020760122 -0.0060198988 -408.13503 0 1235800 -408.13503 -408.13503 -0.0013641136 -0.0046907521 -0.0026823097 0.0032807212 -408.13503 0 1235900 -408.13503 -408.13503 -0.0018352589 -0.0027909781 -0.0019453656 -0.00076943295 -408.13503 0 1235918 -408.13503 -408.13503 -0.00059075244 -0.0017749093 -0.0010624135 0.0010650654 -408.13503 0 Loop time of 0.92959 on 1 procs for 691 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 = -408.127301493 -408.135028056 -408.135028056 Force two-norm initial, final = 1.07532 2.34416e-06 Force max component initial, final = 1.0391 1.52107e-06 Final line search alpha, max atom move = 1 1.52107e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76645 | 0.76645 | 0.76645 | 0.0 | 82.45 Neigh | 0.057604 | 0.057604 | 0.057604 | 0.0 | 6.20 Comm | 0.027733 | 0.027733 | 0.027733 | 0.0 | 2.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.07688 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1235918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235918 -408.05509 -408.05509 325.7181 -118.45105 59.63459 1035.9708 -408.05509 0 1236000 -408.05934 -408.05934 -12.575682 -11.88444 -9.5758358 -16.266771 -408.05934 0 1236100 -408.05938 -408.05938 -0.32130416 1.2771777 2.3009675 -4.5420577 -408.05938 0 1236200 -408.05939 -408.05939 2.6243753 3.062712 -0.62693104 5.4373451 -408.05939 0 1236300 -408.05939 -408.05939 -0.014324301 -0.057790006 -0.21134651 0.22616361 -408.05939 0 1236400 -408.05939 -408.05939 -0.014412261 -0.018950013 -0.011934415 -0.012352355 -408.05939 0 1236500 -408.05939 -408.05939 -2.0507091e-06 -1.347241e-05 -8.2432826e-06 1.5563565e-05 -408.05939 0 1236600 -408.05939 -408.05939 -3.2532389e-08 2.9612886e-07 1.5297654e-07 -5.4670256e-07 -408.05939 0 1236700 -408.05939 -408.05939 7.5893461e-09 -1.1032501e-08 1.6529225e-08 1.7271315e-08 -408.05939 0 1236800 -408.05939 -408.05939 5.3176076e-10 2.5135636e-09 1.6896877e-09 -2.607969e-09 -408.05939 0 1236834 -408.05939 -408.05939 -6.1181585e-09 -9.4173014e-09 2.704191e-09 -1.1641365e-08 -408.05939 0 Loop time of 1.1838 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.055086049 -408.059385418 -408.059385418 Force two-norm initial, final = 0.931066 1.31622e-11 Force max component initial, final = 0.88775 9.97474e-12 Final line search alpha, max atom move = 1 9.97474e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9979 | 0.9979 | 0.9979 | 0.0 | 84.30 Neigh | 0.049352 | 0.049352 | 0.049352 | 0.0 | 4.17 Comm | 0.034576 | 0.034576 | 0.034576 | 0.0 | 2.92 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.08 Other | | 0.1009 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1236834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236834 -407.99212 -407.99212 279.19366 -106.66697 58.454762 885.79318 -407.99212 0 1236835 -407.99212 -407.99212 279.19366 -106.66697 58.454762 885.79318 -407.99212 0 Loop time of 0.024101 on 1 procs for 1 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.992120696 -407.992120696 -407.992120696 Force two-norm initial, final = 0.796581 0.796581 Force max component initial, final = 0.7593 0.7593 Final line search alpha, max atom move = 1.25599e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020043 | 0.020043 | 0.020043 | 0.0 | 83.16 Neigh | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 5.86 Comm | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001879 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1236835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236835 -407.93274 -407.93274 524.75899 -212.68815 111.05621 1675.9089 -407.93274 0 1236900 -407.94299 -407.94299 17.784165 -1.1923501 18.363449 36.181397 -407.94299 0 1237000 -407.94336 -407.94336 -0.013400546 -4.9857412 4.0060909 0.93944857 -407.94336 0 1237100 -407.94336 -407.94336 -2.0079316 0.061229276 -5.2592431 -0.82578089 -407.94336 0 1237200 -407.94337 -407.94337 -0.0061757183 -0.082895886 -0.040186756 0.10455549 -407.94337 0 1237300 -407.94337 -407.94337 0.10964832 0.12773454 0.12932781 0.071882611 -407.94337 0 1237400 -407.94337 -407.94337 -0.011807603 -0.024503455 -0.013234539 0.0023151844 -407.94337 0 1237500 -407.94337 -407.94337 -0.020064529 -0.012070471 -0.033534162 -0.014588956 -407.94337 0 1237600 -407.94337 -407.94337 2.7025141e-05 7.3658281e-05 4.18196e-06 3.2351815e-06 -407.94337 0 1237700 -407.94337 -407.94337 6.8871605e-07 4.8134589e-07 5.4848026e-07 1.036322e-06 -407.94337 0 1237800 -407.94337 -407.94337 -8.2824141e-09 -6.441652e-09 -7.8685243e-09 -1.0537066e-08 -407.94337 0 1237802 -407.94337 -407.94337 9.5213136e-10 9.1756783e-10 -1.7810888e-10 2.1169351e-09 -407.94337 0 Loop time of 1.3644 on 1 procs for 967 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 = -407.932738345 -407.943365978 -407.943365978 Force two-norm initial, final = 1.50769 2.31705e-12 Force max component initial, final = 1.43659 1.81438e-12 Final line search alpha, max atom move = 1 1.81438e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 84.12 Neigh | 0.058297 | 0.058297 | 0.058297 | 0.0 | 4.27 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 2.68 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.07 Other | | 0.1206 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237802 -407.90308 -407.90308 172.1876 -72.603414 42.594119 546.57208 -407.90308 0 1237900 -407.90427 -407.90427 -34.905924 -56.695748 -56.202831 8.1808064 -407.90427 0 1238000 -407.90428 -407.90428 0.43429449 1.0884832 -0.45587327 0.67027354 -407.90428 0 1238100 -407.90428 -407.90428 0.34107274 -0.46366106 0.98080509 0.50607419 -407.90428 0 1238200 -407.90428 -407.90428 -0.0078102495 -0.016387579 0.016034961 -0.023078131 -407.90428 0 1238273 -407.90428 -407.90428 0.00038951924 -0.0092651454 0.012715282 -0.0022815789 -407.90428 0 Loop time of 0.740015 on 1 procs for 471 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 = -407.903081175 -407.904278274 -407.904278274 Force two-norm initial, final = 0.492101 2.56273e-05 Force max component initial, final = 0.468762 1.09068e-05 Final line search alpha, max atom move = 1 1.09068e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6199 | 0.6199 | 0.6199 | 0.0 | 83.77 Neigh | 0.041868 | 0.041868 | 0.041868 | 0.0 | 5.66 Comm | 0.020231 | 0.020231 | 0.020231 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.05736 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1238273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238273 -407.87741 -407.87741 116.21972 -47.494733 28.551745 367.60215 -407.87741 0 1238300 -407.8779 -407.8779 -3.7417715 -16.198514 -5.1699296 10.143129 -407.8779 0 1238400 -407.87795 -407.87795 1.047351 1.1514573 1.1291851 0.86141051 -407.87795 0 1238500 -407.87795 -407.87795 0.064322196 -0.10140572 0.0253807 0.26899161 -407.87795 0 1238600 -407.87795 -407.87795 0.0028392747 -0.27461894 0.11817626 0.1649605 -407.87795 0 1238700 -407.87795 -407.87795 0.058712858 0.14356265 0.067074881 -0.034498956 -407.87795 0 1238792 -407.87795 -407.87795 0.00040653995 -0.0016651292 0.0018465126 0.0010382364 -407.87795 0 Loop time of 0.800353 on 1 procs for 519 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 = -407.877406434 -407.877950598 -407.877950598 Force two-norm initial, final = 0.330702 2.50011e-06 Force max component initial, final = 0.315327 1.5841e-06 Final line search alpha, max atom move = 1 1.5841e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68915 | 0.68915 | 0.68915 | 0.0 | 86.11 Neigh | 0.031121 | 0.031121 | 0.031121 | 0.0 | 3.89 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.07 Other | | 0.05931 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238792 -407.86458 -407.86458 57.885563 -24.930732 13.374312 185.21311 -407.86458 0 1238800 -407.86467 -407.86467 -30.959455 -39.515586 -13.521736 -39.841044 -407.86467 0 1238900 -407.86472 -407.86472 -0.92305801 -0.11387655 2.1781822 -4.8334797 -407.86472 0 1239000 -407.86472 -407.86472 0.0060968837 -0.012095026 0.0040780437 0.026307634 -407.86472 0 1239100 -407.86472 -407.86472 -0.00061048059 -0.00043460447 -0.00080042865 -0.00059640865 -407.86472 0 1239200 -407.86472 -407.86472 -3.3404777e-08 1.4871673e-07 5.9862595e-08 -3.0879366e-07 -407.86472 0 1239300 -407.86472 -407.86472 3.2849494e-08 1.7896483e-08 3.7349789e-08 4.330221e-08 -407.86472 0 1239364 -407.86472 -407.86472 3.0609265e-09 5.518474e-09 4.587463e-09 -9.2315745e-10 -407.86472 0 Loop time of 0.967563 on 1 procs for 572 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 = -407.864579711 -407.864720199 -407.864720199 Force two-norm initial, final = 0.166712 6.6744e-12 Force max component initial, final = 0.158895 4.73471e-12 Final line search alpha, max atom move = 1 4.73471e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85162 | 0.85162 | 0.85162 | 0.0 | 88.02 Neigh | 0.012495 | 0.012495 | 0.012495 | 0.0 | 1.29 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 2.16 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.08174 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1239364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239364 -407.86418 -407.86418 2.4133894 -0.31453846 -0.0933123 7.6480188 -407.86418 0 1239400 -407.86418 -407.86418 -0.082905039 -0.080733407 -0.07984352 -0.088138189 -407.86418 0 1239500 -407.86418 -407.86418 -0.013306749 0.003514315 -0.026357688 -0.017076874 -407.86418 0 1239600 -407.86418 -407.86418 -0.00010907781 1.6525902e-05 -0.00043418267 9.0423346e-05 -407.86418 0 1239700 -407.86418 -407.86418 -1.5735037e-05 -1.4299548e-05 -3.5945401e-05 3.0398368e-06 -407.86418 0 1239800 -407.86418 -407.86418 -6.4453888e-10 -1.9930677e-11 3.0571607e-09 -4.9708467e-09 -407.86418 0 1239867 -407.86418 -407.86418 -2.4809202e-09 -3.2398636e-09 -5.4089828e-09 1.2060859e-09 -407.86418 0 Loop time of 0.763553 on 1 procs for 503 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 = -407.864176163 -407.864176398 -407.864176398 Force two-norm initial, final = 0.00680737 6.61841e-12 Force max component initial, final = 0.00656167 4.64069e-12 Final line search alpha, max atom move = 1 4.64069e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.48 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.08 Other | | 0.06327 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1239867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239867 -407.87564 -407.87564 -48.692055 23.848869 -13.176657 -156.74838 -407.87564 0 1239900 -407.87574 -407.87574 -2.8706197 -1.1487736 1.3515213 -8.8146068 -407.87574 0 1240000 -407.87575 -407.87575 -0.1154172 0.043198708 -0.064764461 -0.32468583 -407.87575 0 1240100 -407.87575 -407.87575 -0.035538039 -0.053768012 -0.070554672 0.017708567 -407.87575 0 1240200 -407.87575 -407.87575 -0.0009854631 -0.0020258994 -0.00098510758 5.4617695e-05 -407.87575 0 1240300 -407.87575 -407.87575 -2.8467961e-08 -7.5378446e-08 -1.4230997e-07 1.3228454e-07 -407.87575 0 1240400 -407.87575 -407.87575 -2.4163205e-09 -5.0359001e-09 -1.0716979e-09 -1.1413633e-09 -407.87575 0 1240437 -407.87575 -407.87575 -1.5789415e-09 1.1039982e-09 -1.9452404e-09 -3.8955823e-09 -407.87575 0 Loop time of 1.14775 on 1 procs for 570 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 = -407.87563608 -407.875747846 -407.875747846 Force two-norm initial, final = 0.142105 4.39714e-12 Force max component initial, final = 0.134484 3.34228e-12 Final line search alpha, max atom move = 1 3.34228e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98419 | 0.98419 | 0.98419 | 0.0 | 85.75 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 1.63 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 1.96 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.1216 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1240437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240437 -407.90069 -407.90069 -109.26354 46.037747 -26.052888 -347.77548 -407.90069 0 1240500 -407.90118 -407.90118 -5.7758141 -10.371946 -18.881732 11.926235 -407.90118 0 1240600 -407.90119 -407.90119 0.23178433 1.5927036 0.36801642 -1.2653671 -407.90119 0 1240700 -407.90119 -407.90119 -0.10706796 -0.9331276 0.46583257 0.14609114 -407.90119 0 1240800 -407.90119 -407.90119 -0.094050721 -0.19035552 -0.01183635 -0.07996029 -407.90119 0 1240900 -407.90119 -407.90119 -0.0090201374 -0.0076225836 -0.0083255876 -0.011112241 -407.90119 0 1241000 -407.90119 -407.90119 -4.926779e-05 -0.00029285196 6.3155058e-05 8.1893529e-05 -407.90119 0 1241095 -407.90119 -407.90119 2.6048429e-07 2.2860938e-07 1.5014526e-07 4.0269823e-07 -407.90119 0 Loop time of 0.741093 on 1 procs for 658 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 = -407.900691403 -407.901186166 -407.901186166 Force two-norm initial, final = 0.312438 5.37199e-10 Force max component initial, final = 0.298361 3.45489e-10 Final line search alpha, max atom move = 1 3.45489e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63726 | 0.63726 | 0.63726 | 0.0 | 85.99 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.68 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 2.89 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.06177 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1241095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241095 -407.93808 -407.93808 -159.9179 63.220264 -37.62793 -505.34602 -407.93808 0 1241100 -407.93877 -407.93877 -146.24853 -315.33217 162.19154 -285.60495 -407.93877 0 1241200 -407.93917 -407.93917 -0.84481774 -1.5123506 -0.53578767 -0.48631496 -407.93917 0 1241300 -407.93917 -407.93917 -0.068647862 -0.59120477 0.15312926 0.23213192 -407.93917 0 1241400 -407.93917 -407.93917 -0.016543853 -0.025323266 -0.021861704 -0.0024465891 -407.93917 0 1241500 -407.93917 -407.93917 -0.00061034365 -0.00044669024 -0.00041914972 -0.00096519099 -407.93917 0 1241600 -407.93917 -407.93917 -1.5831696e-07 -1.8109707e-07 -1.197273e-07 -1.741265e-07 -407.93917 0 1241700 -407.93917 -407.93917 -4.2968122e-08 8.2260001e-08 -1.2235337e-07 -8.8810998e-08 -407.93917 0 1241726 -407.93917 -407.93917 -2.6484686e-09 -1.7782432e-08 -2.257482e-09 1.2094508e-08 -407.93917 0 Loop time of 0.795174 on 1 procs for 631 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 = -407.938081597 -407.939174146 -407.939174146 Force two-norm initial, final = 0.45432 2.72535e-11 Force max component initial, final = 0.43349 1.52502e-11 Final line search alpha, max atom move = 1 1.52502e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66551 | 0.66551 | 0.66551 | 0.0 | 83.69 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 3.82 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 2.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.07689 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1241726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241726 -407.98755 -407.98755 -207.039 84.507091 -46.977808 -658.64629 -407.98755 0 1241800 -407.9898 -407.9898 -7.6469062 -11.612199 -1.7230073 -9.6055119 -407.9898 0 1241900 -407.98984 -407.98984 -0.60761173 -1.2777669 2.3303577 -2.875426 -407.98984 0 1242000 -407.98984 -407.98984 0.79549775 -0.48661873 1.5334394 1.3396726 -407.98984 0 1242100 -407.98984 -407.98984 -0.15107305 -0.76566226 -0.12373739 0.43618051 -407.98984 0 1242200 -407.98984 -407.98984 -0.016128552 0.13584437 -0.026562579 -0.15766744 -407.98984 0 1242296 -407.98984 -407.98984 0.0023754598 0.0025117701 -0.0016763676 0.0062909768 -407.98984 0 Loop time of 1.14088 on 1 procs for 570 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 = -407.987554946 -407.989837455 -407.989837455 Force two-norm initial, final = 0.592549 8.5059e-06 Force max component initial, final = 0.564892 5.3958e-06 Final line search alpha, max atom move = 1 5.3958e-06 Iterations, force evaluations = 570 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93627 | 0.93627 | 0.93627 | 0.0 | 82.07 Neigh | 0.094022 | 0.094022 | 0.094022 | 0.0 | 8.24 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 1.99 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.05 Other | | 0.08712 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242296 -408.05008 -408.05008 -255.81767 93.174193 -55.798581 -804.82862 -408.05008 0 1242300 -408.05115 -408.05115 -965.50379 -1476.7867 -754.62637 -665.09832 -408.05115 0 1242400 -408.05294 -408.05294 -24.193048 -39.11389 -26.213171 -7.2520835 -408.05294 0 1242500 -408.05296 -408.05296 1.0669689 1.3401858 0.95285242 0.90786837 -408.05296 0 1242600 -408.05296 -408.05296 -0.13084884 0.39848833 -0.50256347 -0.28847137 -408.05296 0 1242700 -408.05296 -408.05296 0.12184289 -0.062542034 0.59382896 -0.16575825 -408.05296 0 1242800 -408.05296 -408.05296 0.0028481205 -0.0043137227 0.017211118 -0.0043530338 -408.05296 0 1242900 -408.05296 -408.05296 0.00097353393 0.00026860091 0.0021847103 0.00046729056 -408.05296 0 1242908 -408.05296 -408.05296 0.00062307207 0.0010703197 0.0016814551 -0.00088255852 -408.05296 0 Loop time of 0.774486 on 1 procs for 612 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 = -408.050082078 -408.052956164 -408.052956164 Force two-norm initial, final = 0.723174 2.38788e-06 Force max component initial, final = 0.690108 1.44144e-06 Final line search alpha, max atom move = 1 1.44144e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6529 | 0.6529 | 0.6529 | 0.0 | 84.30 Neigh | 0.037012 | 0.037012 | 0.037012 | 0.0 | 4.78 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.08 Other | | 0.06179 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1242908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242908 -408.12374 -408.12374 -296.0288 101.95053 -56.98645 -933.05049 -408.12374 0 1243000 -408.12762 -408.12762 34.21879 39.319744 19.222416 44.114211 -408.12762 0 1243100 -408.12767 -408.12767 2.4487727 2.5513093 3.6323643 1.1626446 -408.12767 0 1243200 -408.12767 -408.12767 -0.11073184 -0.12649529 -0.21652441 0.010824181 -408.12767 0 1243300 -408.12767 -408.12767 -0.44737903 -0.4416376 -0.49465469 -0.4058448 -408.12767 0 1243400 -408.12767 -408.12767 0.042474704 0.014773387 0.14289843 -0.030247709 -408.12767 0 1243500 -408.12767 -408.12767 0.0064295638 0.0058986362 0.013450241 -6.0186005e-05 -408.12767 0 1243600 -408.12767 -408.12767 -0.002017789 2.4433445e-05 -0.00089357791 -0.0051842225 -408.12767 0 1243700 -408.12767 -408.12767 1.8262338e-06 -2.1610628e-05 5.4003638e-05 -2.6914308e-05 -408.12767 0 1243800 -408.12767 -408.12767 1.4133188e-08 5.2314444e-09 1.0790827e-08 2.6377292e-08 -408.12767 0 1243802 -408.12767 -408.12767 1.5936348e-09 -1.9887282e-09 8.4977507e-09 -1.728118e-09 -408.12767 0 Loop time of 1.18612 on 1 procs for 894 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.123735995 -408.127666176 -408.127666176 Force two-norm initial, final = 0.837756 1.17215e-11 Force max component initial, final = 0.799831 7.28251e-12 Final line search alpha, max atom move = 1 7.28251e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 85.73 Neigh | 0.037485 | 0.037485 | 0.037485 | 0.0 | 3.16 Comm | 0.029906 | 0.029906 | 0.029906 | 0.0 | 2.52 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.1008 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1243802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243802 -408.20774 -408.20774 -329.22235 104.85765 -54.218251 -1038.3064 -408.20774 0 1243830 -408.21289 -408.21289 171.16301 246.43931 82.762427 184.2873 -408.21289 0 Loop time of 0.110035 on 1 procs for 28 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.207740372 -408.212889791 -408.212889791 Force two-norm initial, final = 0.931564 0.274176 Force max component initial, final = 0.889778 0.211073 Final line search alpha, max atom move = 1.32927e-07 2.80574e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082842 | 0.082842 | 0.082842 | 0.0 | 75.29 Neigh | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 7.67 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 13.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.04 Other | | 0.003927 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1243830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243830 -408.29934 -408.29934 -177.38737 341.31982 38.598472 -912.0804 -408.29934 0 1243843 -408.30405 -408.30405 216.2926 -211.15257 541.05998 318.97039 -408.30405 0 Loop time of 0.0821431 on 1 procs for 13 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.299339634 -408.304046145 -408.304046145 Force two-norm initial, final = 0.87766 0.572033 Force max component initial, final = 0.781248 0.46346 Final line search alpha, max atom move = 2.05773e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064048 | 0.064048 | 0.064048 | 0.0 | 77.97 Neigh | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 2.26 Comm | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.0151 | | | 18.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 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 : 1243843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243843 -408.39263 -408.39263 -138.31149 -141.99478 514.90054 -787.84024 -408.39263 0 1243868 -408.40146 -408.40146 129.58414 179.77196 75.173171 133.80728 -408.40146 0 Loop time of 0.0966752 on 1 procs for 25 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.392626806 -408.401462083 -408.401462083 Force two-norm initial, final = 0.876143 0.218976 Force max component initial, final = 0.674586 0.153912 Final line search alpha, max atom move = 1.72486e-07 2.65477e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071021 | 0.071021 | 0.071021 | 0.0 | 73.46 Neigh | 0.0045874 | 0.0045874 | 0.0045874 | 0.0 | 4.75 Comm | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.04 Other | | 0.01955 | | | 20.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243868 -408.4895 -408.4895 -216.31739 214.08118 77.981886 -941.01523 -408.4895 0 1243897 -408.49911 -408.49911 82.159642 85.082017 -11.419966 172.81687 -408.49911 0 Loop time of 0.117741 on 1 procs for 29 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.48950397 -408.499105584 -408.499105584 Force two-norm initial, final = 0.891997 0.175072 Force max component initial, final = 0.805509 0.147972 Final line search alpha, max atom move = 2.34385e-07 3.46825e-08 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088071 | 0.088071 | 0.088071 | 0.0 | 74.80 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 19.76 Comm | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Other | | 0.004219 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 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 : 1243897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243897 -408.58244 -408.58244 -238.15757 70.94231 32.342687 -817.75771 -408.58244 0 1243900 -408.58323 -408.58323 297.81589 -348.86369 -124.13561 1366.447 -408.58323 0 1244000 -408.59584 -408.59584 28.206203 24.79116 28.212366 31.615083 -408.59584 0 1244100 -408.59606 -408.59606 2.7802305 7.7680973 2.0172606 -1.4446665 -408.59606 0 1244200 -408.59608 -408.59608 1.8044981 1.7553542 1.0738448 2.5842954 -408.59608 0 1244300 -408.59608 -408.59608 0.1251034 -0.084956631 0.10794695 0.35231988 -408.59608 0 1244400 -408.59608 -408.59608 0.33047041 0.41078701 0.5361203 0.044503938 -408.59608 0 1244500 -408.59608 -408.59608 -0.29166 -0.23566802 -0.37634027 -0.26297171 -408.59608 0 1244600 -408.59608 -408.59608 -0.03042705 -0.097032922 -0.073143947 0.07889572 -408.59608 0 1244700 -408.59608 -408.59608 -0.0018303655 -0.0068661338 0.0053835432 -0.0040085059 -408.59608 0 1244761 -408.59608 -408.59608 0.00054951708 0.00079894457 0.00028626701 0.00056333965 -408.59608 0 Loop time of 1.3109 on 1 procs for 864 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 = -408.5824431 -408.596083709 -408.596083709 Force two-norm initial, final = 0.749334 1.02573e-06 Force max component initial, final = 0.699786 6.83358e-07 Final line search alpha, max atom move = 1 6.83358e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 80.27 Neigh | 0.09602 | 0.09602 | 0.09602 | 0.0 | 7.32 Comm | 0.06451 | 0.06451 | 0.06451 | 0.0 | 4.92 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.07 Other | | 0.097 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1244761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244761 -408.67184 -408.67184 -285.52543 -79.332492 98.25025 -875.49405 -408.67184 0 1244800 -408.67538 -408.67538 -94.641536 -152.64995 -93.717259 -37.557401 -408.67538 0 1244900 -408.67565 -408.67565 -25.679016 -24.850171 -47.265354 -4.921525 -408.67565 0 1245000 -408.67566 -408.67566 0.079191072 -0.47834459 0.59204385 0.12387395 -408.67566 0 1245100 -408.67566 -408.67566 -0.071536122 -0.44483215 0.20090157 0.02932221 -408.67566 0 1245200 -408.67566 -408.67566 0.00042553621 -0.0019565658 -0.00092092235 0.0041540968 -408.67566 0 1245300 -408.67566 -408.67566 0.00035786171 0.0002347773 0.00040263039 0.00043617742 -408.67566 0 1245400 -408.67566 -408.67566 7.1551701e-07 -2.5746379e-06 -1.4206521e-06 6.141841e-06 -408.67566 0 1245500 -408.67566 -408.67566 1.3384043e-08 1.3381761e-08 -9.8149347e-11 2.6868518e-08 -408.67566 0 1245600 -408.67566 -408.67566 4.6560838e-09 -3.0655589e-09 1.4293428e-08 2.7403822e-09 -408.67566 0 1245629 -408.67566 -408.67566 2.7690642e-09 -8.4767434e-11 3.6021589e-09 4.789801e-09 -408.67566 0 Loop time of 1.28741 on 1 procs for 868 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 = -408.671841926 -408.675657145 -408.675657145 Force two-norm initial, final = 0.79126 6.15669e-12 Force max component initial, final = 0.748995 4.09857e-12 Final line search alpha, max atom move = 1 4.09857e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 85.64 Neigh | 0.048419 | 0.048419 | 0.048419 | 0.0 | 3.76 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 2.67 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.07 Other | | 0.1009 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245629 -408.73313 -408.73313 -213.3038 -150.45256 158.25894 -647.71779 -408.73313 0 1245700 -408.73579 -408.73579 41.389352 13.318318 47.870525 62.979214 -408.73579 0 1245800 -408.73586 -408.73586 -0.33598943 -1.1823606 0.17463911 -0.00024676352 -408.73586 0 1245900 -408.73586 -408.73586 -0.42174461 -0.78217854 0.032013705 -0.515069 -408.73586 0 1246000 -408.73586 -408.73586 -0.033810437 0.013849514 -0.15674587 0.041465044 -408.73586 0 1246100 -408.73586 -408.73586 -0.024252427 -0.067389899 0.08598344 -0.091350821 -408.73586 0 1246200 -408.73586 -408.73586 -0.0013569171 -0.0042218331 0.011837187 -0.011686106 -408.73586 0 1246300 -408.73586 -408.73586 0.0015250574 0.0021009225 0.0066793175 -0.0042050678 -408.73586 0 1246400 -408.73586 -408.73586 -3.3453772e-05 -4.8562899e-05 -9.7638895e-06 -4.2034526e-05 -408.73586 0 1246500 -408.73586 -408.73586 -4.3103321e-09 7.4514524e-09 -1.2166044e-08 -8.2164042e-09 -408.73586 0 1246505 -408.73586 -408.73586 9.783327e-08 8.919678e-08 8.3446642e-08 1.2085639e-07 -408.73586 0 Loop time of 1.11163 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.733127523 -408.73585944 -408.73585944 Force two-norm initial, final = 0.610152 1.50194e-10 Force max component initial, final = 0.553998 1.03386e-10 Final line search alpha, max atom move = 1 1.03386e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94953 | 0.94953 | 0.94953 | 0.0 | 85.42 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 2.87 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 2.97 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.09 Other | | 0.09605 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246505 -408.76974 -408.76974 -122.65687 -215.44452 225.47414 -378.00022 -408.76974 0 1246600 -408.77051 -408.77051 -6.381306 -16.985855 -0.81568432 -1.3423785 -408.77051 0 1246700 -408.77051 -408.77051 -0.83425758 -0.452081 -1.4314176 -0.61927416 -408.77051 0 1246756 -408.77051 -408.77051 -0.13835368 -0.13891743 -0.16920376 -0.10693984 -408.77051 0 Loop time of 0.35298 on 1 procs for 251 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.769743672 -408.77051324 -408.77051324 Force two-norm initial, final = 0.431907 0.000222005 Force max component initial, final = 0.32325 0.000144651 Final line search alpha, max atom move = 1 0.000144651 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28533 | 0.28533 | 0.28533 | 0.0 | 80.83 Neigh | 0.026991 | 0.026991 | 0.026991 | 0.0 | 7.65 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 3.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.09 Other | | 0.02952 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246756 -408.78157 -408.78157 -43.186093 -286.27903 276.09715 -119.3764 -408.78157 0 1246800 -408.7817 -408.7817 7.3981293 12.967202 5.7048009 3.522385 -408.7817 0 1246900 -408.7817 -408.7817 0.059486332 0.041329927 0.031921629 0.10520744 -408.7817 0 1247000 -408.7817 -408.7817 -0.033248684 -0.015856307 -0.058848871 -0.025040875 -408.7817 0 1247100 -408.7817 -408.7817 -3.6295769e-05 -5.1384869e-05 -2.67681e-05 -3.0734338e-05 -408.7817 0 1247200 -408.7817 -408.7817 -1.7232554e-08 -1.3186671e-07 1.399751e-07 -5.9806044e-08 -408.7817 0 1247300 -408.7817 -408.7817 -3.8363941e-09 -3.6543931e-09 2.7405126e-09 -1.0595302e-08 -408.7817 0 1247330 -408.7817 -408.7817 1.2455749e-09 1.0559315e-09 8.7080745e-10 1.8099856e-09 -408.7817 0 Loop time of 0.720985 on 1 procs for 574 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 = -408.781573679 -408.781699131 -408.781699131 Force two-norm initial, final = 0.35648 2.39267e-12 Force max component initial, final = 0.244791 1.54772e-12 Final line search alpha, max atom move = 1 1.54772e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6298 | 0.6298 | 0.6298 | 0.0 | 87.35 Neigh | 0.010502 | 0.010502 | 0.010502 | 0.0 | 1.46 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 2.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.06076 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247330 -408.76966 -408.76966 43.006364 -320.75004 315.21052 134.55861 -408.76966 0 1247400 -408.76982 -408.76982 -0.35392149 -1.5907265 2.3771481 -1.8481861 -408.76982 0 1247500 -408.76983 -408.76983 -0.53310741 0.082806362 -0.8050117 -0.87711689 -408.76983 0 1247600 -408.76983 -408.76983 -0.081333154 0.34435787 -0.46417392 -0.12418342 -408.76983 0 1247700 -408.76983 -408.76983 0.00074022806 0.0067285295 0.010582288 -0.015090133 -408.76983 0 1247800 -408.76983 -408.76983 2.7963156e-07 1.9426e-06 -2.1362284e-06 1.032523e-06 -408.76983 0 1247900 -408.76983 -408.76983 2.0319316e-09 -3.6788991e-08 -3.6591736e-08 7.9476522e-08 -408.76983 0 1247966 -408.76983 -408.76983 -1.2818033e-08 -7.5115945e-09 -1.049169e-08 -2.0450813e-08 -408.76983 0 Loop time of 1.10169 on 1 procs for 636 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 = -408.769663078 -408.769825901 -408.769825901 Force two-norm initial, final = 0.402981 2.19945e-11 Force max component initial, final = 0.274258 1.74858e-11 Final line search alpha, max atom move = 1 1.74858e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96833 | 0.96833 | 0.96833 | 0.0 | 87.90 Neigh | 0.010373 | 0.010373 | 0.010373 | 0.0 | 0.94 Comm | 0.021932 | 0.021932 | 0.021932 | 0.0 | 1.99 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.07 Other | | 0.1002 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1247966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247966 -408.74077 -408.74077 104.6986 -342.42138 331.58502 324.93218 -408.74077 0 1248000 -408.74133 -408.74133 -6.6410868 -5.2993345 -0.2705694 -14.353357 -408.74133 0 1248100 -408.74136 -408.74136 -1.9248031 -1.7098214 -1.6156353 -2.4489528 -408.74136 0 1248200 -408.74136 -408.74136 0.30812742 0.42939623 0.30153533 0.1934507 -408.74136 0 1248300 -408.74136 -408.74136 0.025815669 -0.00021770206 0.038760122 0.038904588 -408.74136 0 1248400 -408.74136 -408.74136 -1.2231798e-05 -1.2438506e-05 -1.2811132e-05 -1.1445756e-05 -408.74136 0 1248500 -408.74136 -408.74136 8.4578996e-08 3.7494942e-07 -2.6330652e-07 1.4209409e-07 -408.74136 0 1248600 -408.74136 -408.74136 -6.0023556e-09 -7.3822954e-09 2.040851e-10 -1.0828856e-08 -408.74136 0 1248609 -408.74136 -408.74136 8.2585298e-10 5.6119761e-09 4.0246071e-09 -7.1590242e-09 -408.74136 0 Loop time of 0.825885 on 1 procs for 643 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 = -408.740772822 -408.741359073 -408.741359073 Force two-norm initial, final = 0.501044 1.45047e-11 Force max component initial, final = 0.292797 6.12101e-12 Final line search alpha, max atom move = 1 6.12101e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7087 | 0.7087 | 0.7087 | 0.0 | 85.81 Neigh | 0.024228 | 0.024228 | 0.024228 | 0.0 | 2.93 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.06917 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1248609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248609 -408.77507 -408.77507 -124.11205 -33.114718 37.688833 -376.91025 -408.77507 0 1248700 -408.77577 -408.77577 -0.4300122 0.88587477 -0.49971796 -1.6761934 -408.77577 0 1248800 -408.77578 -408.77578 -0.091449156 0.20084908 -0.33116062 -0.14403593 -408.77578 0 1248900 -408.77578 -408.77578 -0.15275562 -0.37481244 -0.070811162 -0.01264325 -408.77578 0 1249000 -408.77578 -408.77578 0.0044202201 0.0064138651 0.0071046295 -0.00025783415 -408.77578 0 1249100 -408.77578 -408.77578 0.010908568 0.011098013 0.021300449 0.00032724264 -408.77578 0 1249200 -408.77578 -408.77578 0.00060444542 2.2229191e-05 0.00088526086 0.00090584622 -408.77578 0 1249300 -408.77578 -408.77578 7.9842636e-06 -2.5179702e-05 1.9359927e-05 2.9772566e-05 -408.77578 0 1249400 -408.77578 -408.77578 -2.7339675e-08 1.3857097e-07 -2.7820233e-07 5.7612332e-08 -408.77578 0 1249462 -408.77578 -408.77578 1.3753611e-08 8.2320226e-08 -5.7470687e-09 -3.5312324e-08 -408.77578 0 Loop time of 1.09186 on 1 procs for 853 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 = -408.775066553 -408.775775907 -408.775775907 Force two-norm initial, final = 0.340611 7.6976e-11 Force max component initial, final = 0.322313 7.03886e-11 Final line search alpha, max atom move = 1 7.03886e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93635 | 0.93635 | 0.93635 | 0.0 | 85.76 Neigh | 0.032172 | 0.032172 | 0.032172 | 0.0 | 2.95 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 2.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.08 Other | | 0.09177 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249462 -408.74021 -408.74021 129.90056 -351.52373 346.72395 394.50147 -408.74021 0 1249500 -408.74099 -408.74099 -11.473416 14.005465 -40.023793 -8.401921 -408.74099 0 1249600 -408.74103 -408.74103 -0.58784576 0.47332172 2.8499198 -5.0867788 -408.74103 0 1249700 -408.74103 -408.74103 -1.4642743 -2.3619209 -1.3224968 -0.70840518 -408.74103 0 1249800 -408.74103 -408.74103 0.13718966 0.22622409 0.050945879 0.13439902 -408.74103 0 1249900 -408.74103 -408.74103 -0.0078583718 -0.0090015252 -0.0072984685 -0.0072751216 -408.74103 0 1250000 -408.74103 -408.74103 0.00014875649 0.0001963113 0.00016079093 8.9167243e-05 -408.74103 0 1250100 -408.74103 -408.74103 4.620934e-07 2.6638915e-07 6.8917918e-07 4.3071189e-07 -408.74103 0 1250169 -408.74103 -408.74103 -3.9319814e-09 -3.0398956e-09 -5.2005181e-09 -3.5555305e-09 -408.74103 0 Loop time of 0.899742 on 1 procs for 707 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 = -408.740212228 -408.741032192 -408.741032192 Force two-norm initial, final = 0.550832 7.70329e-12 Force max component initial, final = 0.337324 4.44616e-12 Final line search alpha, max atom move = 1 4.44616e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77232 | 0.77232 | 0.77232 | 0.0 | 85.84 Neigh | 0.024321 | 0.024321 | 0.024321 | 0.0 | 2.70 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 2.82 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.07684 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1250169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250169 -408.7008 -408.7008 146.79706 -325.58656 318.93935 447.03841 -408.7008 0 1250181 -408.70163 -408.70163 167.96124 204.86396 116.27552 182.74423 -408.70163 0 Loop time of 0.048789 on 1 procs for 12 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.700797957 -408.701634846 -408.701634846 Force two-norm initial, final = 0.559544 0.2559 Force max component initial, final = 0.382283 0.175254 Final line search alpha, max atom move = 1.08834e-07 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037904 | 0.037904 | 0.037904 | 0.0 | 77.69 Neigh | 0.0055254 | 0.0055254 | 0.0055254 | 0.0 | 11.32 Comm | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003761 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1250181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250181 -408.6606 -408.6606 320.96459 -77.358077 397.7494 642.50246 -408.6606 0 1250200 -408.66185 -408.66185 -7.7370218 -70.480129 29.917982 17.351082 -408.66185 0 1250300 -408.66227 -408.66227 -34.902571 -37.48058 -34.306219 -32.920914 -408.66227 0 1250400 -408.66227 -408.66227 -0.19794754 0.32506284 1.8633493 -2.7822547 -408.66227 0 1250500 -408.66227 -408.66227 0.64374267 0.74922964 0.75181229 0.43018608 -408.66227 0 1250600 -408.66227 -408.66227 0.054936714 0.039494289 0.055964768 0.069351086 -408.66227 0 1250649 -408.66227 -408.66227 -0.00011604201 -2.2264264e-05 -3.9507247e-05 -0.00028635453 -408.66227 0 Loop time of 0.627482 on 1 procs for 468 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 = -408.660597614 -408.66227369 -408.66227369 Force two-norm initial, final = 0.662419 7.97105e-07 Force max component initial, final = 0.549427 2.44866e-07 Final line search alpha, max atom move = 1 2.44866e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51748 | 0.51748 | 0.51748 | 0.0 | 82.47 Neigh | 0.039756 | 0.039756 | 0.039756 | 0.0 | 6.34 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.02 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.08 Other | | 0.05067 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1250649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250649 -408.62692 -408.62692 133.29296 -221.86304 222.11385 399.62806 -408.62692 0 1250666 -408.62756 -408.62756 -18.38774 26.313028 -118.97066 37.494411 -408.62756 0 Loop time of 0.049262 on 1 procs for 17 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.626918865 -408.627561402 -408.627561402 Force two-norm initial, final = 0.447665 0.110171 Force max component initial, final = 0.341818 0.101752 Final line search alpha, max atom move = 7.85527e-07 7.99286e-08 Iterations, force evaluations = 17 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038293 | 0.038293 | 0.038293 | 0.0 | 77.73 Neigh | 0.005646 | 0.005646 | 0.005646 | 0.0 | 11.46 Comm | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003686 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1250666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250666 -408.59997 -408.59997 86.764314 -138.04095 46.956315 351.37758 -408.59997 0 1250700 -408.60074 -408.60074 -57.285556 -53.552788 -41.85246 -76.45142 -408.60074 0 1250800 -408.60081 -408.60081 -9.1704829 -30.105446 -4.3555978 6.9495951 -408.60081 0 1250900 -408.60082 -408.60082 0.73961039 -0.31998467 1.8358757 0.70294012 -408.60082 0 1251000 -408.60082 -408.60082 0.07178128 -0.06163116 0.061180147 0.21579485 -408.60082 0 1251073 -408.60082 -408.60082 -0.019489371 -0.017584123 -0.020368923 -0.020515066 -408.60082 0 Loop time of 0.557916 on 1 procs for 407 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 = -408.599970086 -408.600820043 -408.600820043 Force two-norm initial, final = 0.338074 3.84359e-05 Force max component initial, final = 0.300581 1.75476e-05 Final line search alpha, max atom move = 1 1.75476e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45492 | 0.45492 | 0.45492 | 0.0 | 81.54 Neigh | 0.040401 | 0.040401 | 0.040401 | 0.0 | 7.24 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 2.93 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.08 Other | | 0.04567 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 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 : 1251073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251073 -408.58366 -408.58366 66.295586 -98.094619 100.44959 196.53179 -408.58366 0 1251100 -408.58382 -408.58382 1.9375493 21.25473 -17.804502 2.3624207 -408.58382 0 1251200 -408.58384 -408.58384 0.96980714 -1.7774947 -0.12711159 4.8140277 -408.58384 0 1251300 -408.58384 -408.58384 -0.081099213 -0.40269118 0.020490816 0.13890273 -408.58384 0 1251400 -408.58384 -408.58384 -0.0050507883 -0.030555835 0.011446581 0.0039568888 -408.58384 0 1251500 -408.58384 -408.58384 -1.1093266e-05 -3.0799115e-05 2.2417333e-05 -2.4898015e-05 -408.58384 0 1251600 -408.58384 -408.58384 -2.0177251e-06 -4.2810506e-06 -1.2268681e-05 1.0496557e-05 -408.58384 0 1251700 -408.58384 -408.58384 1.0158402e-08 1.1273909e-08 1.0034193e-08 9.1671036e-09 -408.58384 0 1251714 -408.58384 -408.58384 1.5847391e-08 1.5637512e-08 4.4508236e-08 -1.2603574e-08 -408.58384 0 Loop time of 0.768837 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.583655263 -408.583837852 -408.583837852 Force two-norm initial, final = 0.213087 4.21777e-11 Force max component initial, final = 0.168133 3.80773e-11 Final line search alpha, max atom move = 1 3.80773e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66867 | 0.66867 | 0.66867 | 0.0 | 86.97 Neigh | 0.014087 | 0.014087 | 0.014087 | 0.0 | 1.83 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 2.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06419 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251714 -408.57843 -408.57843 20.048784 -33.264496 34.698818 58.712029 -408.57843 0 1251800 -408.57845 -408.57845 0.93351827 2.0985256 -0.47082949 1.1728587 -408.57845 0 1251900 -408.57845 -408.57845 0.20180251 0.29728063 0.015335533 0.29279137 -408.57845 0 1252000 -408.57845 -408.57845 0.28358028 -0.037989858 0.56633368 0.32239702 -408.57845 0 1252100 -408.57845 -408.57845 -0.015480836 -0.014185014 -0.010139283 -0.02211821 -408.57845 0 1252200 -408.57845 -408.57845 -0.0015030202 -0.0017702915 -0.0024475632 -0.00029120586 -408.57845 0 1252300 -408.57845 -408.57845 -1.3991746e-05 -0.0001824477 0.00014710678 -6.6343103e-06 -408.57845 0 1252400 -408.57845 -408.57845 -6.5254725e-06 -2.627578e-06 -6.3313569e-06 -1.0617483e-05 -408.57845 0 1252500 -408.57845 -408.57845 1.9143799e-08 2.3786752e-08 1.3487982e-08 2.0156664e-08 -408.57845 0 1252527 -408.57845 -408.57845 -1.7389179e-09 -3.8927008e-09 3.5072508e-10 -1.6747779e-09 -408.57845 0 Loop time of 1.0072 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 = -408.578430331 -408.578450742 -408.578450742 Force two-norm initial, final = 0.0673532 6.93891e-12 Force max component initial, final = 0.0502308 3.33052e-12 Final line search alpha, max atom move = 1 3.33052e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89055 | 0.89055 | 0.89055 | 0.0 | 88.42 Neigh | 0.0026832 | 0.0026832 | 0.0026832 | 0.0 | 0.27 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 2.65 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.08621 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1252527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252527 -408.58432 -408.58432 -22.969214 27.33587 -29.85193 -66.391583 -408.58432 0 1252600 -408.58434 -408.58434 0.49312388 -0.57368817 -1.8136204 3.8666802 -408.58434 0 1252700 -408.58434 -408.58434 -0.44643148 -0.3350033 -0.26223688 -0.74205425 -408.58434 0 1252800 -408.58434 -408.58434 0.263907 0.20508724 0.38102517 0.20560858 -408.58434 0 1252900 -408.58434 -408.58434 0.035571422 0.056725497 0.041895395 0.0080933738 -408.58434 0 1253000 -408.58434 -408.58434 0.0008349658 0.0045913306 -0.0018800422 -0.00020639099 -408.58434 0 1253091 -408.58434 -408.58434 -3.4648986e-06 -2.1461089e-05 -6.0290309e-06 1.7095424e-05 -408.58434 0 Loop time of 0.693733 on 1 procs for 564 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 = -408.58431797 -408.584337373 -408.584337373 Force two-norm initial, final = 0.0685463 2.58442e-08 Force max component initial, final = 0.056802 1.83605e-08 Final line search alpha, max atom move = 1 1.83605e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60917 | 0.60917 | 0.60917 | 0.0 | 87.81 Neigh | 0.0057127 | 0.0057127 | 0.0057127 | 0.0 | 0.82 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 2.80 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.08 Other | | 0.05877 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1253091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253091 -408.60074 -408.60074 -62.49524 95.045217 -93.509566 -189.02137 -408.60074 0 1253100 -408.60086 -408.60086 13.461994 6.3042053 43.462488 -9.3807112 -408.60086 0 1253200 -408.60091 -408.60091 -0.33474574 -4.0621687 6.9310092 -3.8730776 -408.60091 0 1253300 -408.60091 -408.60091 -0.56776647 -0.26626877 -0.4721363 -0.96489432 -408.60091 0 1253379 -408.60091 -408.60091 0.0094904981 0.0075283445 0.02173682 -0.0007936705 -408.60091 0 Loop time of 0.383288 on 1 procs for 288 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 = -408.600737634 -408.600907591 -408.600907591 Force two-norm initial, final = 0.203963 2.01106e-05 Force max component initial, final = 0.161716 1.85966e-05 Final line search alpha, max atom move = 1 1.85966e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31662 | 0.31662 | 0.31662 | 0.0 | 82.61 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 6.35 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 2.90 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.08 Other | | 0.03084 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253379 -408.62702 -408.62702 -99.384174 156.11405 -154.45515 -299.81142 -408.62702 0 1253400 -408.62738 -408.62738 12.223795 27.392527 28.191465 -18.912608 -408.62738 0 1253500 -408.62745 -408.62745 -6.964477 -6.4508042 -2.4682414 -11.974386 -408.62745 0 1253600 -408.62745 -408.62745 -0.5513707 -0.048835405 -0.77734983 -0.82792687 -408.62745 0 1253657 -408.62745 -408.62745 0.12199159 -0.0042461479 0.11264849 0.25757243 -408.62745 0 Loop time of 0.383393 on 1 procs for 278 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 = -408.62701863 -408.627454269 -408.627454269 Force two-norm initial, final = 0.327537 0.000283527 Force max component initial, final = 0.256489 0.000220367 Final line search alpha, max atom move = 1 0.000220367 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30966 | 0.30966 | 0.30966 | 0.0 | 80.77 Neigh | 0.031133 | 0.031133 | 0.031133 | 0.0 | 8.12 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 2.90 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.08 Other | | 0.03115 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1253657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253657 -408.66148 -408.66148 -129.20401 209.83986 -211.09064 -386.36125 -408.66148 0 1253700 -408.66217 -408.66217 -10.547682 13.491677 -26.249604 -18.885118 -408.66217 0 1253800 -408.66222 -408.66222 0.47538804 0.7007769 0.69353753 0.031849692 -408.66222 0 1253900 -408.66222 -408.66222 -0.024170137 0.61538135 -0.51739381 -0.17049794 -408.66222 0 1254000 -408.66222 -408.66222 0.0041185166 -0.068926358 0.08428812 -0.0030062118 -408.66222 0 1254100 -408.66222 -408.66222 -0.0028932608 -0.007515483 0.0038862054 -0.0050505049 -408.66222 0 1254110 -408.66222 -408.66222 -0.00098135547 -0.0044567556 -0.0035048033 0.0050174925 -408.66222 0 Loop time of 0.628564 on 1 procs for 453 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 = -408.661483469 -408.662220906 -408.662220906 Force two-norm initial, final = 0.429498 6.58943e-06 Force max component initial, final = 0.330505 4.29247e-06 Final line search alpha, max atom move = 1 4.29247e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51468 | 0.51468 | 0.51468 | 0.0 | 81.88 Neigh | 0.042211 | 0.042211 | 0.042211 | 0.0 | 6.72 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 3.06 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.08 Other | | 0.05185 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254110 -408.70061 -408.70061 -143.66756 266.22102 -260.22242 -437.0013 -408.70061 0 1254200 -408.70176 -408.70176 -3.6676482 0.065575581 -8.5276221 -2.5408982 -408.70176 0 1254300 -408.70177 -408.70177 0.32482797 2.4699151 -2.7011305 1.2056994 -408.70177 0 1254400 -408.70177 -408.70177 0.057621749 0.22004475 -0.051602907 0.0044234085 -408.70177 0 1254500 -408.70177 -408.70177 0.0017590811 0.0002512992 0.0042581957 0.00076774855 -408.70177 0 1254600 -408.70177 -408.70177 -2.7899031e-07 -1.0409254e-06 -6.8839685e-07 8.9235132e-07 -408.70177 0 1254700 -408.70177 -408.70177 -6.1835643e-09 -6.6078704e-09 -2.3772918e-09 -9.5655309e-09 -408.70177 0 1254702 -408.70177 -408.70177 5.0998552e-09 -4.4976838e-08 9.9069433e-09 5.036946e-08 -408.70177 0 Loop time of 0.796542 on 1 procs for 592 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 = -408.700611935 -408.701772018 -408.701772018 Force two-norm initial, final = 0.504543 5.89459e-11 Force max component initial, final = 0.373785 4.30874e-11 Final line search alpha, max atom move = 1 4.30874e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66711 | 0.66711 | 0.66711 | 0.0 | 83.75 Neigh | 0.040133 | 0.040133 | 0.040133 | 0.0 | 5.04 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.89 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.06552 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254702 -408.74118 -408.74118 -146.90581 305.31142 -302.32031 -443.70855 -408.74118 0 1254800 -408.74219 -408.74219 -0.91380454 2.6115864 8.2011781 -13.554178 -408.74219 0 1254900 -408.7422 -408.7422 0.3907776 0.1519063 -0.33909628 1.3595228 -408.7422 0 1255000 -408.7422 -408.7422 0.37434729 1.0403099 -0.66834455 0.7510765 -408.7422 0 1255100 -408.7422 -408.7422 -0.37626108 -0.15366853 -0.49979169 -0.47532302 -408.7422 0 1255200 -408.7422 -408.7422 0.0062400756 0.008134843 0.0067311123 0.0038542716 -408.7422 0 1255300 -408.7422 -408.7422 5.1324329e-05 7.5722058e-05 -9.843993e-05 0.00017669086 -408.7422 0 1255400 -408.7422 -408.7422 2.111192e-07 2.0621009e-06 1.1607984e-07 -1.5448231e-06 -408.7422 0 1255409 -408.7422 -408.7422 -4.2313054e-07 2.7849802e-07 -1.1423678e-06 -4.0552185e-07 -408.7422 0 Loop time of 0.933072 on 1 procs for 707 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 = -408.741182958 -408.742203329 -408.742203329 Force two-norm initial, final = 0.541253 1.07805e-09 Force max component initial, final = 0.379478 9.77069e-10 Final line search alpha, max atom move = 1 9.77069e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79357 | 0.79357 | 0.79357 | 0.0 | 85.05 Neigh | 0.034539 | 0.034539 | 0.034539 | 0.0 | 3.70 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 2.82 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.08 Other | | 0.07777 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1255409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255409 -408.77676 -408.77676 -126.85901 336.52889 -330.95177 -386.15414 -408.77676 0 1255500 -408.77757 -408.77757 5.2645955 12.685059 11.716306 -8.6075783 -408.77757 0 1255600 -408.77758 -408.77758 -0.69850624 1.9293344 -2.2421583 -1.7826949 -408.77758 0 1255700 -408.77758 -408.77758 -0.18909286 -1.2943258 0.40093176 0.32611545 -408.77758 0 1255800 -408.77758 -408.77758 -0.11254934 -0.1079342 -0.13221293 -0.097500879 -408.77758 0 1255900 -408.77758 -408.77758 -7.3211612e-05 0.00051398786 -0.00042187841 -0.00031174429 -408.77758 0 1256000 -408.77758 -408.77758 8.1965796e-07 2.9880146e-05 -1.2946155e-05 -1.4475017e-05 -408.77758 0 1256100 -408.77758 -408.77758 8.3169854e-08 3.5085095e-08 1.4560875e-07 6.881572e-08 -408.77758 0 1256146 -408.77758 -408.77758 2.1581701e-09 5.0437802e-09 2.2824284e-09 -8.5169842e-10 -408.77758 0 Loop time of 1.0246 on 1 procs for 737 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 = -408.776763246 -408.777580616 -408.777580616 Force two-norm initial, final = 0.531718 9.15958e-12 Force max component initial, final = 0.330217 4.31131e-12 Final line search alpha, max atom move = 1 4.31131e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86423 | 0.86423 | 0.86423 | 0.0 | 84.35 Neigh | 0.04233 | 0.04233 | 0.04233 | 0.0 | 4.13 Comm | 0.029345 | 0.029345 | 0.029345 | 0.0 | 2.86 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.08 Other | | 0.0877 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1256146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256146 -408.80072 -408.80072 -82.55019 352.29929 -340.75981 -259.19005 -408.80072 0 1256200 -408.80152 -408.80152 -5.7615198 -5.4452721 -9.5212027 -2.3180846 -408.80152 0 1256300 -408.80153 -408.80153 0.85832061 -0.27841103 1.2860364 1.5673365 -408.80153 0 1256400 -408.80153 -408.80153 1.1137227 2.7107153 -0.2900778 0.9205307 -408.80153 0 1256500 -408.80153 -408.80153 -2.2323487 -1.2336887 -3.9281173 -1.5352403 -408.80153 0 1256600 -408.80153 -408.80153 0.014042883 0.018537947 0.011950244 0.011640457 -408.80153 0 1256700 -408.80153 -408.80153 0.0030119945 0.0019631506 0.0051642605 0.0019085724 -408.80153 0 1256800 -408.80153 -408.80153 0.00068587135 -9.9469558e-05 0.00019116517 0.0019659184 -408.80153 0 1256900 -408.80153 -408.80153 3.8033301e-05 -0.00060105902 -0.00042752606 0.001142685 -408.80153 0 1257000 -408.80153 -408.80153 1.219403e-08 3.7645409e-08 4.0759284e-08 -4.1822602e-08 -408.80153 0 1257044 -408.80153 -408.80153 -5.5298911e-09 -5.4664889e-09 -1.7173004e-09 -9.405884e-09 -408.80153 0 Loop time of 1.23373 on 1 procs for 898 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 = -408.800718508 -408.80153339 -408.80153339 Force two-norm initial, final = 0.479323 1.13101e-11 Force max component initial, final = 0.301237 8.04317e-12 Final line search alpha, max atom move = 1 8.04317e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 86.76 Neigh | 0.020841 | 0.020841 | 0.020841 | 0.0 | 1.69 Comm | 0.033894 | 0.033894 | 0.033894 | 0.0 | 2.75 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.09 Other | | 0.1072 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 1257044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257044 -408.80754 -408.80754 -20.70805 338.28241 -332.51699 -67.889573 -408.80754 0 1257100 -408.80765 -408.80765 -0.19489762 1.7489219 -2.2348648 -0.098749949 -408.80765 0 1257200 -408.80765 -408.80765 -0.024769669 -0.013589903 -0.00089441032 -0.059824694 -408.80765 0 1257300 -408.80765 -408.80765 -0.0038532996 0.0027447259 -0.06221232 0.047907696 -408.80765 0 1257400 -408.80765 -408.80765 -4.462151e-05 0.00037003004 -0.0003464033 -0.00015749126 -408.80765 0 1257500 -408.80765 -408.80765 -3.8816486e-07 6.6969216e-07 -1.339009e-06 -4.951777e-07 -408.80765 0 1257540 -408.80765 -408.80765 -1.0909114e-06 -8.3320585e-07 -1.1562497e-06 -1.2832786e-06 -408.80765 0 Loop time of 0.622274 on 1 procs for 496 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 = -408.807544127 -408.807652663 -408.807652663 Force two-norm initial, final = 0.410116 1.72827e-09 Force max component initial, final = 0.289233 1.09723e-09 Final line search alpha, max atom move = 1 1.09723e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54418 | 0.54418 | 0.54418 | 0.0 | 87.45 Neigh | 0.0079174 | 0.0079174 | 0.0079174 | 0.0 | 1.27 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 2.77 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.05235 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1257540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257540 -408.7905 -408.7905 63.172709 304.82727 -302.71777 187.40863 -408.7905 0 1257600 -408.79073 -408.79073 1.9094398 1.4544885 2.0882681 2.1855628 -408.79073 0 1257700 -408.79074 -408.79074 -0.1701162 0.00071421474 -0.21383941 -0.29722341 -408.79074 0 1257800 -408.79074 -408.79074 -0.11334256 0.087791372 -0.50768991 0.079870867 -408.79074 0 1257900 -408.79074 -408.79074 -6.4774469e-05 -0.0031937773 0.0012061734 0.0017932806 -408.79074 0 1258000 -408.79074 -408.79074 2.8763863e-05 -0.00015151813 0.00021288921 2.4920514e-05 -408.79074 0 1258100 -408.79074 -408.79074 1.4680188e-06 -1.713199e-05 1.1710937e-05 9.8251097e-06 -408.79074 0 1258200 -408.79074 -408.79074 -5.2008008e-08 -1.6234654e-07 1.3806595e-08 -7.4840801e-09 -408.79074 0 1258300 -408.79074 -408.79074 5.4068115e-09 -2.4719618e-10 -8.3529762e-10 1.7302928e-08 -408.79074 0 1258367 -408.79074 -408.79074 7.4828107e-10 3.7765346e-09 5.7102437e-10 -2.1027158e-09 -408.79074 0 Loop time of 1.01172 on 1 procs for 827 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 = -408.790503194 -408.790737312 -408.790737312 Force two-norm initial, final = 0.403936 4.90581e-12 Force max component initial, final = 0.260625 3.22831e-12 Final line search alpha, max atom move = 1 3.22831e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88196 | 0.88196 | 0.88196 | 0.0 | 87.18 Neigh | 0.01699 | 0.01699 | 0.01699 | 0.0 | 1.68 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 2.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.08 Other | | 0.08441 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258367 -408.74727 -408.74727 158.7184 248.82061 -253.29277 480.62736 -408.74727 0 1258400 -408.74831 -408.74831 10.037154 22.804399 4.7451005 2.5619622 -408.74831 0 1258500 -408.7484 -408.7484 -0.11766565 -0.54524624 -0.61122529 0.80347458 -408.7484 0 1258600 -408.7484 -408.7484 0.18479379 -0.18654124 -0.32542561 1.0663482 -408.7484 0 1258700 -408.7484 -408.7484 0.063732612 0.17043776 -0.14845674 0.16921682 -408.7484 0 1258800 -408.7484 -408.7484 -0.10040881 -0.00848259 -0.21222858 -0.080515262 -408.7484 0 1258900 -408.7484 -408.7484 -0.00039120954 9.151303e-05 -0.00075685475 -0.00050828691 -408.7484 0 1259000 -408.7484 -408.7484 -8.7531499e-06 -6.7362089e-06 -8.6620335e-06 -1.0861207e-05 -408.7484 0 1259004 -408.7484 -408.7484 -3.807692e-06 -5.6616068e-06 3.4956441e-07 -6.1110336e-06 -408.7484 0 Loop time of 0.726013 on 1 procs for 637 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 = -408.747271703 -408.748395582 -408.748395582 Force two-norm initial, final = 0.527081 1.33478e-08 Force max component initial, final = 0.410951 5.22449e-09 Final line search alpha, max atom move = 1 5.22449e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62735 | 0.62735 | 0.62735 | 0.0 | 86.41 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 3.06 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 2.69 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.08 Other | | 0.05621 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1259004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259004 -408.67982 -408.67982 249.97022 174.92813 -192.37851 767.36103 -408.67982 0 1259100 -408.68253 -408.68253 -3.540344 -3.5368702 -5.9554284 -1.1287336 -408.68253 0 1259200 -408.68255 -408.68255 1.5682276 1.9185801 2.2982588 0.48784385 -408.68255 0 1259300 -408.68255 -408.68255 0.70525249 0.11120779 1.1618394 0.8427103 -408.68255 0 1259400 -408.68255 -408.68255 -0.12070288 0.33021417 -0.083371142 -0.60895167 -408.68255 0 1259500 -408.68255 -408.68255 -0.030465551 0.017172632 -0.036371855 -0.072197429 -408.68255 0 1259600 -408.68255 -408.68255 -0.036158662 -0.030886394 -0.030555073 -0.04703452 -408.68255 0 1259700 -408.68255 -408.68255 -0.0012630772 -0.0017071093 -0.0013304502 -0.00075167226 -408.68255 0 1259800 -408.68255 -408.68255 1.517822e-05 1.6578465e-05 1.4153651e-05 1.4802544e-05 -408.68255 0 1259891 -408.68255 -408.68255 -3.6213364e-09 -3.4945167e-09 -4.6339348e-09 -2.7355576e-09 -408.68255 0 Loop time of 1.0508 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.67982231 -408.682547146 -408.682547146 Force two-norm initial, final = 0.722983 6.07646e-12 Force max component initial, final = 0.656194 3.96408e-12 Final line search alpha, max atom move = 1 3.96408e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90817 | 0.90817 | 0.90817 | 0.0 | 86.43 Neigh | 0.029423 | 0.029423 | 0.029423 | 0.0 | 2.80 Comm | 0.028415 | 0.028415 | 0.028415 | 0.0 | 2.70 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.08 Other | | 0.08376 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1259891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259891 -408.5932 -408.5932 328.4225 96.421422 -128.04074 1016.8868 -408.5932 0 1259900 -408.59695 -408.59695 -354.77373 -308.65137 -427.09193 -328.57791 -408.59695 0 1260000 -408.5978 -408.5978 6.7315498 6.1060635 6.8250646 7.2635214 -408.5978 0 1260100 -408.59782 -408.59782 0.41476519 1.6307683 0.030155022 -0.41662774 -408.59782 0 1260200 -408.59782 -408.59782 -0.74940575 -0.76111703 -0.69202073 -0.79507949 -408.59782 0 1260300 -408.59782 -408.59782 -0.036129721 -0.051329437 -0.021816615 -0.035243109 -408.59782 0 1260400 -408.59782 -408.59782 1.9798244e-05 -0.00010932192 -3.2160771e-05 0.00020087743 -408.59782 0 1260500 -408.59782 -408.59782 2.6368607e-09 4.1336468e-07 -4.3860273e-07 3.3148635e-08 -408.59782 0 1260600 -408.59782 -408.59782 3.7898923e-08 4.7395396e-08 2.970754e-08 3.6593832e-08 -408.59782 0 Loop time of 0.846559 on 1 procs for 709 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.593200709 -408.597815447 -408.597815447 Force two-norm initial, final = 0.92134 8.71223e-11 Force max component initial, final = 0.869733 4.05513e-11 Final line search alpha, max atom move = 1 4.05513e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71792 | 0.71792 | 0.71792 | 0.0 | 84.80 Neigh | 0.038402 | 0.038402 | 0.038402 | 0.0 | 4.54 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 2.78 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.06583 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1260600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260600 -408.49457 -408.49457 385.00632 23.809197 -66.814718 1198.0245 -408.49457 0 1260700 -408.50068 -408.50068 -127.12853 -105.18138 -179.40285 -96.80137 -408.50068 0 1260800 -408.50078 -408.50078 -1.2409549 1.8228194 -1.8248329 -3.7208512 -408.50078 0 1260900 -408.50078 -408.50078 -0.25119827 -0.34034896 -0.06033858 -0.35290727 -408.50078 0 1261000 -408.50078 -408.50078 -0.037230783 -0.15116495 0.044281905 -0.0048093019 -408.50078 0 1261100 -408.50078 -408.50078 0.00021297068 0.00021749824 2.5190704e-05 0.00039622311 -408.50078 0 1261200 -408.50078 -408.50078 -5.2516268e-07 -3.3264001e-07 -6.6329509e-07 -5.7955293e-07 -408.50078 0 1261255 -408.50078 -408.50078 -8.6791271e-10 1.0764063e-09 -2.9215464e-09 -7.5859806e-10 -408.50078 0 Loop time of 0.792379 on 1 procs for 655 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 = -408.494570126 -408.500775672 -408.500775672 Force two-norm initial, final = 1.07426 4.20164e-12 Force max component initial, final = 1.02492 2.50031e-12 Final line search alpha, max atom move = 1 2.50031e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67669 | 0.67669 | 0.67669 | 0.0 | 85.40 Neigh | 0.030504 | 0.030504 | 0.030504 | 0.0 | 3.85 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 2.75 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.08 Other | | 0.0626 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 1261255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261255 -408.39099 -408.39099 417.58886 -36.402921 -17.835992 1307.0055 -408.39099 0 1261300 -408.39786 -408.39786 145.82701 170.72759 171.54324 95.210188 -408.39786 0 1261400 -408.39809 -408.39809 16.002119 29.919459 10.30316 7.7837376 -408.39809 0 1261500 -408.39811 -408.39811 -0.1695686 0.18476348 -0.28784431 -0.40562496 -408.39811 0 1261600 -408.39811 -408.39811 0.078950378 0.099255619 0.097693292 0.039902223 -408.39811 0 1261700 -408.39811 -408.39811 -4.635396e-07 2.090977e-07 -1.2358146e-06 -3.6390195e-07 -408.39811 0 1261800 -408.39811 -408.39811 1.4939478e-08 2.4002448e-08 1.5003862e-08 5.812124e-09 -408.39811 0 1261891 -408.39811 -408.39811 6.0536315e-10 -1.2244087e-10 1.0139121e-09 9.2461816e-10 -408.39811 0 Loop time of 0.748079 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.390987195 -408.398107549 -408.398107549 Force two-norm initial, final = 1.16902 2.11515e-12 Force max component initial, final = 1.1185 8.67984e-13 Final line search alpha, max atom move = 1 8.67984e-13 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 84.11 Neigh | 0.03999 | 0.03999 | 0.03999 | 0.0 | 5.35 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 2.81 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.05711 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 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 : 1261891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261891 -408.28966 -408.28966 419.32227 -76.681232 14.487777 1320.1603 -408.28966 0 1261900 -408.29531 -408.29531 328.16862 -196.10327 437.06152 743.54761 -408.29531 0 1262000 -408.2968 -408.2968 -10.786824 -19.396711 15.110038 -28.073798 -408.2968 0 1262100 -408.29682 -408.29682 1.2789728 3.7589587 0.024994657 0.052965105 -408.29682 0 1262200 -408.29682 -408.29682 0.4988983 1.2524249 -0.49482193 0.73909196 -408.29682 0 1262300 -408.29682 -408.29682 -0.26839668 -0.43127741 0.28108914 -0.65500178 -408.29682 0 1262400 -408.29682 -408.29682 -0.10071571 -0.046262379 -0.1687227 -0.087162053 -408.29682 0 1262427 -408.29682 -408.29682 0.079941979 -0.03160411 0.079251795 0.19217825 -408.29682 0 Loop time of 0.674917 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.289656977 -408.29681987 -408.29681987 Force two-norm initial, final = 1.18166 0.000200263 Force max component initial, final = 1.13015 0.000164486 Final line search alpha, max atom move = 1 0.000164486 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55668 | 0.55668 | 0.55668 | 0.0 | 82.48 Neigh | 0.04628 | 0.04628 | 0.04628 | 0.0 | 6.86 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 2.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05199 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 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 : 1262427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262427 -408.19498 -408.19498 400.74794 -107.16309 37.60645 1271.8005 -408.19498 0 1262500 -408.20147 -408.20147 15.428674 -8.0373977 0.70722564 53.616194 -408.20147 0 1262600 -408.20154 -408.20154 -0.53312362 -0.40814263 -0.32414548 -0.86708276 -408.20154 0 1262700 -408.20154 -408.20154 -2.1376796 -4.7447322 -2.5410615 0.87275477 -408.20154 0 1262800 -408.20154 -408.20154 -0.021669016 0.040918336 0.088792069 -0.19471745 -408.20154 0 1262900 -408.20154 -408.20154 -0.16479521 -0.069773677 -0.13876787 -0.28584409 -408.20154 0 1263000 -408.20154 -408.20154 -0.094367297 0.052322182 -0.058696927 -0.27672715 -408.20154 0 1263100 -408.20154 -408.20154 -0.059222119 -0.040745427 -0.039405679 -0.097515249 -408.20154 0 1263200 -408.20154 -408.20154 -0.002344252 -0.070595394 0.012977891 0.050584747 -408.20154 0 1263300 -408.20154 -408.20154 -3.3755446e-06 -4.9094184e-06 -1.3988647e-05 8.7714318e-06 -408.20154 0 1263400 -408.20154 -408.20154 -1.5322311e-06 -1.6085658e-06 -1.4233562e-06 -1.5647713e-06 -408.20154 0 1263500 -408.20154 -408.20154 -3.3254514e-09 4.8536361e-08 -2.0963682e-08 -3.7549033e-08 -408.20154 0 1263600 -408.20154 -408.20154 7.8658538e-09 5.0620594e-09 4.2425461e-09 1.4292956e-08 -408.20154 0 1263630 -408.20154 -408.20154 2.3323456e-09 3.627355e-09 2.151742e-09 1.2179397e-09 -408.20154 0 Loop time of 1.41726 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.194983874 -408.201541047 -408.201541047 Force two-norm initial, final = 1.13995 6.13379e-12 Force max component initial, final = 1.08915 3.10818e-12 Final line search alpha, max atom move = 1 3.10818e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2265 | 1.2265 | 1.2265 | 0.0 | 86.54 Neigh | 0.03717 | 0.03717 | 0.03717 | 0.0 | 2.62 Comm | 0.038335 | 0.038335 | 0.038335 | 0.0 | 2.70 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.08 Other | | 0.1138 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1263630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263630 -408.10914 -408.10914 371.61846 -116.27699 52.457231 1178.6751 -408.10914 0 1263700 -408.11465 -408.11465 -16.594212 -18.831477 -12.152944 -18.798215 -408.11465 0 1263800 -408.11469 -408.11469 -5.1567739 -9.3978214 -1.5480363 -4.524464 -408.11469 0 1263900 -408.1147 -408.1147 -2.5789609 -2.7443926 -4.0692114 -0.92327862 -408.1147 0 1264000 -408.1147 -408.1147 0.27914205 -0.53843354 1.7573336 -0.38147395 -408.1147 0 1264100 -408.1147 -408.1147 0.32899718 0.33283402 0.50097855 0.15317898 -408.1147 0 1264200 -408.1147 -408.1147 -0.10126176 -0.011234721 -0.040078033 -0.25247253 -408.1147 0 1264300 -408.1147 -408.1147 -0.0024684338 -0.0375161 0.0091771242 0.020933674 -408.1147 0 1264400 -408.1147 -408.1147 0.00058473486 0.0010486167 -0.000317657 0.0010232449 -408.1147 0 1264422 -408.1147 -408.1147 0.0036519724 0.0013803945 0.0052460577 0.0043294649 -408.1147 0 Loop time of 0.939593 on 1 procs for 792 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 = -408.109137189 -408.114698054 -408.114698054 Force two-norm initial, final = 1.0574 6.35199e-06 Force max component initial, final = 1.00977 4.49564e-06 Final line search alpha, max atom move = 1 4.49564e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79277 | 0.79277 | 0.79277 | 0.0 | 84.37 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 4.97 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.08 Other | | 0.07282 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1264422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264422 -408.03435 -408.03435 329.3036 -112.3417 55.897985 1044.3545 -408.03435 0 1264500 -408.03864 -408.03864 33.446284 46.448921 47.891531 5.9984005 -408.03864 0 1264600 -408.0387 -408.0387 0.21684857 1.7408107 0.60422794 -1.694493 -408.0387 0 1264700 -408.0387 -408.0387 -0.15292692 0.37128468 0.029466327 -0.85953176 -408.0387 0 1264800 -408.0387 -408.0387 -0.00023322099 -0.00019385138 -0.00019178123 -0.00031403037 -408.0387 0 1264900 -408.0387 -408.0387 -7.3907115e-10 1.4572498e-10 -6.4719797e-09 4.1090413e-09 -408.0387 0 1264972 -408.0387 -408.0387 -4.4729342e-09 -1.5738573e-08 8.3498055e-09 -6.0300353e-09 -408.0387 0 Loop time of 0.668146 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.034345166 -408.038698558 -408.038698558 Force two-norm initial, final = 0.93764 1.66699e-11 Force max component initial, final = 0.895009 1.34943e-11 Final line search alpha, max atom move = 1 1.34943e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55089 | 0.55089 | 0.55089 | 0.0 | 82.45 Neigh | 0.045059 | 0.045059 | 0.045059 | 0.0 | 6.74 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 2.94 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.08 Other | | 0.05191 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1264972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264972 -407.97174 -407.97174 278.77222 -103.7707 51.592191 888.49518 -407.97174 0 1265000 -407.97371 -407.97371 -46.213021 40.834589 9.7168979 -189.19055 -407.97371 0 1265100 -407.97395 -407.97395 0.37068255 -0.063497751 -0.52407806 1.6996235 -407.97395 0 1265200 -407.97396 -407.97396 -0.14362558 -0.27665808 -0.056615163 -0.09760348 -407.97396 0 1265300 -407.97396 -407.97396 0.0096013272 -0.044620924 -0.012514836 0.085939742 -407.97396 0 1265365 -407.97396 -407.97396 0.0054287041 0.0047225655 0.0049424167 0.0066211299 -407.97396 0 Loop time of 0.467482 on 1 procs for 393 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.971743373 -407.973958592 -407.973958592 Force two-norm initial, final = 0.798233 8.35472e-06 Force max component initial, final = 0.761684 5.67569e-06 Final line search alpha, max atom move = 1 5.67569e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38424 | 0.38424 | 0.38424 | 0.0 | 82.19 Neigh | 0.032611 | 0.032611 | 0.032611 | 0.0 | 6.98 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.95 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.03641 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1265365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265365 -407.92084 -407.92084 224.23904 -90.314607 44.982418 718.04932 -407.92084 0 1265400 -407.92272 -407.92272 6.1069648 -44.56899 14.800725 48.089159 -407.92272 0 1265500 -407.92289 -407.92289 -0.76557805 -1.9974211 -0.46892163 0.16960858 -407.92289 0 1265600 -407.92289 -407.92289 1.2837345 2.2504913 1.0531976 0.54751459 -407.92289 0 1265700 -407.9229 -407.9229 0.73706963 0.78719851 -0.33951099 1.7635214 -407.9229 0 1265800 -407.9229 -407.9229 0.063234387 -0.0087299438 0.1468283 0.051604804 -407.9229 0 1265900 -407.9229 -407.9229 0.043755651 0.015860565 0.079561623 0.035844765 -407.9229 0 1266000 -407.9229 -407.9229 0.046658359 0.074189395 0.025003514 0.040782168 -407.9229 0 1266097 -407.9229 -407.9229 0.0015480863 -0.0025186261 0.0058750667 0.0012878184 -407.9229 0 Loop time of 0.885122 on 1 procs for 732 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 = -407.920835345 -407.92289716 -407.92289716 Force two-norm initial, final = 0.645647 5.77175e-06 Force max component initial, final = 0.615742 5.03899e-06 Final line search alpha, max atom move = 1 5.03899e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7433 | 0.7433 | 0.7433 | 0.0 | 83.98 Neigh | 0.044536 | 0.044536 | 0.044536 | 0.0 | 5.03 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 2.87 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.09 Other | | 0.07097 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1266097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266097 -407.88299 -407.88299 171.35092 -67.988004 37.701341 544.33942 -407.88299 0 1266100 -407.88313 -407.88313 247.4358 188.51408 129.35058 424.44275 -407.88313 0 1266200 -407.88417 -407.88417 10.101087 16.68227 10.834696 2.7862951 -407.88417 0 1266300 -407.88417 -407.88417 -0.65138079 -1.1460628 -2.4923498 1.6842702 -407.88417 0 1266400 -407.88417 -407.88417 -0.11439344 -1.1393745 0.11915459 0.67703961 -407.88417 0 1266500 -407.88417 -407.88417 -0.10431843 -0.13177854 -0.17192499 -0.0092517676 -407.88417 0 1266600 -407.88417 -407.88417 -0.00044301752 -0.00010380733 -0.0001809324 -0.0010443128 -407.88417 0 1266700 -407.88417 -407.88417 1.1657876e-05 3.5663183e-06 3.7248462e-05 -5.841153e-06 -407.88417 0 1266800 -407.88417 -407.88417 -5.2482469e-08 -1.8737291e-07 -2.0110669e-08 5.0036172e-08 -407.88417 0 1266900 -407.88417 -407.88417 7.2315047e-09 -6.8165724e-09 1.2688749e-09 2.7242212e-08 -407.88417 0 1266921 -407.88417 -407.88417 9.351066e-09 2.3981502e-08 -8.6056025e-09 1.2677298e-08 -407.88417 0 Loop time of 0.953928 on 1 procs for 824 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.882989273 -407.884174268 -407.884174268 Force two-norm initial, final = 0.4893 2.45321e-11 Force max component initial, final = 0.466891 2.05745e-11 Final line search alpha, max atom move = 1 2.05745e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81342 | 0.81342 | 0.81342 | 0.0 | 85.27 Neigh | 0.03451 | 0.03451 | 0.03451 | 0.0 | 3.62 Comm | 0.026982 | 0.026982 | 0.026982 | 0.0 | 2.83 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.08 Other | | 0.0781 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1266921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266921 -407.85806 -407.85806 112.72036 -47.217713 24.286081 361.09272 -407.85806 0 1267000 -407.85859 -407.85859 -0.92506016 -2.0129957 0.12704171 -0.88922651 -407.85859 0 1267100 -407.85859 -407.85859 -0.27953494 -0.28318613 -0.45177519 -0.10364351 -407.85859 0 1267200 -407.85859 -407.85859 -0.77740186 -0.16298327 -0.29855805 -1.8706642 -407.85859 0 1267300 -407.85859 -407.85859 -0.050800787 -0.2146856 -0.069445262 0.1317285 -407.85859 0 1267400 -407.85859 -407.85859 -0.0084091993 -0.0084228824 -0.0054133276 -0.011391388 -407.85859 0 1267412 -407.85859 -407.85859 -0.003817318 -0.001006064 -0.023183033 0.012737143 -407.85859 0 Loop time of 0.556976 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.85806364 -407.858591994 -407.858591994 Force two-norm initial, final = 0.324789 2.29919e-05 Force max component initial, final = 0.309773 1.98903e-05 Final line search alpha, max atom move = 1 1.98903e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48299 | 0.48299 | 0.48299 | 0.0 | 86.72 Neigh | 0.012222 | 0.012222 | 0.012222 | 0.0 | 2.19 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 2.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.08 Other | | 0.04581 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1267412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267412 -407.84557 -407.84557 56.611752 -23.503411 12.085253 181.25341 -407.84557 0 1267417 -407.8456 -407.8456 -79.541376 -134.59255 -177.94581 73.91423 -407.8456 0 Loop time of 0.0253971 on 1 procs for 5 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.845573524 -407.845600557 -407.845600557 Force two-norm initial, final = 0.162973 0.204716 Force max component initial, final = 0.155512 0.152678 Final line search alpha, max atom move = 2.56785e-07 3.92054e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021026 | 0.021026 | 0.021026 | 0.0 | 82.79 Neigh | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 7.27 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001762 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1267417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267417 -407.84481 -407.84481 -75.010748 -134.15088 -178.16166 87.2803 -407.84481 0 1267500 -407.84493 -407.84493 0.95262045 -3.3287923 1.5239588 4.6626949 -407.84493 0 1267600 -407.84493 -407.84493 0.30333717 0.53334723 0.45784111 -0.081176832 -407.84493 0 1267700 -407.84493 -407.84493 0.16872532 -0.007499722 0.20691126 0.30676441 -407.84493 0 1267800 -407.84493 -407.84493 0.0014863293 0.0070583652 -0.014677184 0.012077807 -407.84493 0 1267900 -407.84493 -407.84493 7.4532379e-05 0.00016791034 -1.1305695e-05 6.6992495e-05 -407.84493 0 1268000 -407.84493 -407.84493 1.4550332e-10 5.4873341e-11 2.4195368e-08 -2.3813732e-08 -407.84493 0 1268019 -407.84493 -407.84493 8.1723736e-10 1.1617192e-08 -3.3894613e-08 2.4729133e-08 -407.84493 0 Loop time of 0.670652 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.84481372 -407.844930418 -407.844930418 Force two-norm initial, final = 0.208673 4.06476e-11 Force max component initial, final = 0.152875 2.9085e-11 Final line search alpha, max atom move = 1 2.9085e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58627 | 0.58627 | 0.58627 | 0.0 | 87.42 Neigh | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 1.48 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.73 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05542 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268019 -407.85726 -407.85726 -53.819824 23.524197 -12.905007 -172.07866 -407.85726 0 1268100 -407.85738 -407.85738 1.2276073 1.2132976 1.1956213 1.2739028 -407.85738 0 1268200 -407.85738 -407.85738 -0.56012155 -0.65744321 -0.60502671 -0.41789474 -407.85738 0 1268300 -407.85738 -407.85738 -0.050887423 0.017726897 -0.09746906 -0.072920107 -407.85738 0 1268400 -407.85738 -407.85738 1.3045217e-06 -5.6013268e-05 0.00010888141 -4.8954576e-05 -407.85738 0 1268453 -407.85738 -407.85738 -7.5142858e-07 4.6322352e-05 -5.3205776e-06 -4.325606e-05 -407.85738 0 Loop time of 0.50766 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.857258519 -407.857382507 -407.857382507 Force two-norm initial, final = 0.154932 5.47943e-08 Force max component initial, final = 0.14765 3.97431e-08 Final line search alpha, max atom move = 1 3.97431e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4378 | 0.4378 | 0.4378 | 0.0 | 86.24 Neigh | 0.012432 | 0.012432 | 0.012432 | 0.0 | 2.45 Comm | 0.014171 | 0.014171 | 0.014171 | 0.0 | 2.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.04274 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1268453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268453 -407.8826 -407.8826 -110.93735 45.055019 -24.662362 -353.2047 -407.8826 0 1268500 -407.88309 -407.88309 -5.1023758 -30.171762 5.8987374 8.9658969 -407.88309 0 1268600 -407.88311 -407.88311 -0.26146563 -0.29447441 -0.3608598 -0.12906269 -407.88311 0 1268700 -407.88311 -407.88311 0.041332571 0.087403113 0.27231825 -0.23572365 -407.88311 0 1268800 -407.88311 -407.88311 0.0067769611 0.031769648 0.025970986 -0.037409751 -407.88311 0 1268900 -407.88311 -407.88311 0.0010199901 0.00077512576 0.0011331627 0.0011516819 -407.88311 0 1269000 -407.88311 -407.88311 3.1591598e-08 -1.9597429e-07 -4.0129247e-07 6.9204155e-07 -407.88311 0 1269030 -407.88311 -407.88311 4.9682001e-08 -6.4858452e-07 1.3760937e-06 -5.7846319e-07 -407.88311 0 Loop time of 0.671459 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.882600484 -407.883110613 -407.883110613 Force two-norm initial, final = 0.317013 1.47531e-09 Force max component initial, final = 0.303045 1.18055e-09 Final line search alpha, max atom move = 1 1.18055e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57629 | 0.57629 | 0.57629 | 0.0 | 85.83 Neigh | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.01 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.05548 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1269030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269030 -407.92028 -407.92028 -161.81747 61.521651 -35.377003 -511.59707 -407.92028 0 1269100 -407.92138 -407.92138 -3.8961182 1.7359588 -1.4302303 -11.994083 -407.92138 0 1269200 -407.9214 -407.9214 0.050524772 0.59241808 -0.99531535 0.55447158 -407.9214 0 1269300 -407.9214 -407.9214 0.0023198012 -0.0044321425 -0.022869865 0.034261411 -407.9214 0 1269400 -407.9214 -407.9214 -0.0010412402 -0.007866614 -0.0039411117 0.0086840052 -407.9214 0 1269500 -407.9214 -407.9214 -7.4889314e-07 -6.3121521e-07 -8.6821527e-07 -7.4724893e-07 -407.9214 0 1269596 -407.9214 -407.9214 -1.6992003e-10 -1.8612275e-09 1.1472176e-09 2.0424987e-10 -407.9214 0 Loop time of 0.685982 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.92028426 -407.92140276 -407.92140276 Force two-norm initial, final = 0.459491 3.1309e-12 Force max component initial, final = 0.43889 1.59632e-12 Final line search alpha, max atom move = 1 1.59632e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58161 | 0.58161 | 0.58161 | 0.0 | 84.78 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 3.94 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 2.86 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.05706 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1269596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269596 -407.97051 -407.97051 -211.79911 78.216302 -44.18325 -669.4304 -407.97051 0 1269600 -407.97122 -407.97122 -795.98618 -1208.4831 -623.94677 -555.52869 -407.97122 0 1269700 -407.97244 -407.97244 -3.2082678 -1.3363355 -1.6632459 -6.6252222 -407.97244 0 1269800 -407.97245 -407.97245 -0.075117418 -0.058374288 0.2908068 -0.45778477 -407.97245 0 1269900 -407.97245 -407.97245 -0.73252249 0.77637306 -1.350143 -1.6237975 -407.97245 0 1270000 -407.97245 -407.97245 0.00058969266 0.00014626069 0.016653079 -0.015030262 -407.97245 0 1270100 -407.97245 -407.97245 0.0099159421 -0.0082199633 0.019283181 0.018684608 -407.97245 0 1270200 -407.97245 -407.97245 -0.0016686066 -0.0014267254 -0.0018611669 -0.0017179275 -407.97245 0 1270300 -407.97245 -407.97245 -5.8207933e-06 0.00016944453 -3.0306781e-05 -0.00015660013 -407.97245 0 1270335 -407.97245 -407.97245 1.9161041e-06 1.9397645e-06 1.8744472e-06 1.9341007e-06 -407.97245 0 Loop time of 0.843317 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.970505447 -407.972451572 -407.972451572 Force two-norm initial, final = 0.601074 4.23351e-09 Force max component initial, final = 0.574188 1.66325e-09 Final line search alpha, max atom move = 1 1.66325e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72679 | 0.72679 | 0.72679 | 0.0 | 86.18 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 2.75 Comm | 0.023419 | 0.023419 | 0.023419 | 0.0 | 2.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.08 Other | | 0.06901 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270335 -408.03294 -408.03294 -257.52439 91.078879 -49.797229 -813.85483 -408.03294 0 1270400 -408.0358 -408.0358 -15.649371 -46.577794 14.249804 -14.620122 -408.0358 0 1270500 -408.03587 -408.03587 1.3232921 1.4054321 3.1066023 -0.54215805 -408.03587 0 1270600 -408.03587 -408.03587 2.2359754 1.4456413 0.24307819 5.0192068 -408.03587 0 1270700 -408.03587 -408.03587 0.083874555 0.20795365 1.3808445 -1.3371745 -408.03587 0 1270800 -408.03587 -408.03587 0.017978256 0.060854692 0.062885058 -0.069804982 -408.03587 0 1270900 -408.03587 -408.03587 0.052856909 0.074836947 0.067746617 0.015987164 -408.03587 0 1271000 -408.03587 -408.03587 0.013429823 0.011740685 0.029382505 -0.00083372206 -408.03587 0 1271100 -408.03587 -408.03587 3.4496456e-06 0.00060255595 -0.0007166798 0.00012447279 -408.03587 0 1271200 -408.03587 -408.03587 3.0529937e-08 4.7273052e-08 1.4270004e-07 -9.8383283e-08 -408.03587 0 1271208 -408.03587 -408.03587 8.2143489e-09 -2.6689045e-08 2.1670219e-09 4.916507e-08 -408.03587 0 Loop time of 1.00299 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.03293681 -408.035871593 -408.035871593 Force two-norm initial, final = 0.730558 5.14348e-11 Force max component initial, final = 0.697902 4.21635e-11 Final line search alpha, max atom move = 1 4.21635e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86003 | 0.86003 | 0.86003 | 0.0 | 85.75 Neigh | 0.032253 | 0.032253 | 0.032253 | 0.0 | 3.22 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 2.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.08 Other | | 0.0818 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1271208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271208 -408.10747 -408.10747 -301.08137 96.382719 -53.918424 -945.70842 -408.10747 0 1271300 -408.11148 -408.11148 -12.589599 -6.252247 -19.589224 -11.927327 -408.11148 0 1271400 -408.1115 -408.1115 -2.0666903 -0.82614437 -0.030558773 -5.3433678 -408.1115 0 1271500 -408.1115 -408.1115 -0.057129371 -0.60946803 0.20871277 0.22936714 -408.1115 0 1271600 -408.1115 -408.1115 -0.0032721378 0.046785794 -0.054436317 -0.0021658908 -408.1115 0 1271602 -408.1115 -408.1115 -0.0041410578 -0.0060578657 -0.0034122353 -0.0029530723 -408.1115 0 Loop time of 0.481706 on 1 procs for 394 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.107472161 -408.111504247 -408.111504247 Force two-norm initial, final = 0.848245 1.10768e-05 Force max component initial, final = 0.810742 5.19088e-06 Final line search alpha, max atom move = 1 5.19088e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39645 | 0.39645 | 0.39645 | 0.0 | 82.30 Neigh | 0.034011 | 0.034011 | 0.034011 | 0.0 | 7.06 Comm | 0.013821 | 0.013821 | 0.013821 | 0.0 | 2.87 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.08 Other | | 0.03695 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1271602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271602 -408.19252 -408.19252 -334.40748 99.745386 -48.42185 -1054.546 -408.19252 0 1271700 -408.19756 -408.19756 9.6858574 14.727766 8.470584 5.8592224 -408.19756 0 1271800 -408.19762 -408.19762 0.68780512 1.5942891 -0.19647089 0.66559711 -408.19762 0 1271900 -408.19762 -408.19762 0.82652552 0.22982808 0.86747139 1.3822771 -408.19762 0 1272000 -408.19762 -408.19762 0.11411298 0.083519168 0.26801261 -0.0091928319 -408.19762 0 1272020 -408.19762 -408.19762 0.0043709694 0.016644104 0.013338464 -0.01686966 -408.19762 0 Loop time of 0.490776 on 1 procs for 418 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.192518885 -408.197624479 -408.197624479 Force two-norm initial, final = 0.94522 2.41233e-05 Force max component initial, final = 0.903755 1.44593e-05 Final line search alpha, max atom move = 1 1.44593e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40748 | 0.40748 | 0.40748 | 0.0 | 83.03 Neigh | 0.03149 | 0.03149 | 0.03149 | 0.0 | 6.42 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.86 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.03727 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 1272020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272020 -408.28659 -408.28659 -360.73713 89.386325 -37.737486 -1133.8602 -408.28659 0 1272100 -408.29251 -408.29251 -16.916628 -9.2822186 3.613741 -45.081406 -408.29251 0 1272124 -408.29314 -408.29314 14.859065 -8.1522511 -11.240998 63.970445 -408.29314 0 Loop time of 0.188289 on 1 procs for 104 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.28658937 -408.293137722 -408.293137722 Force two-norm initial, final = 1.01519 0.0575895 Force max component initial, final = 0.971388 0.0548143 Final line search alpha, max atom move = 2.78372e-06 1.52588e-07 Iterations, force evaluations = 104 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12328 | 0.12328 | 0.12328 | 0.0 | 65.47 Neigh | 0.045558 | 0.045558 | 0.045558 | 0.0 | 24.20 Comm | 0.0070922 | 0.0070922 | 0.0070922 | 0.0 | 3.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.07 Other | | 0.01221 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 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 : 1272124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272124 -408.38682 -408.38682 -356.46301 59.249746 -28.830543 -1099.8082 -408.38682 0 1272154 -408.39279 -408.39279 194.96674 30.449343 289.479 264.97188 -408.39279 0 Loop time of 0.0735931 on 1 procs for 30 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.386822042 -408.392786092 -408.392786092 Force two-norm initial, final = 0.989198 0.3383 Force max component initial, final = 0.941858 0.247825 Final line search alpha, max atom move = 8.20414e-08 2.03319e-08 Iterations, force evaluations = 30 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052201 | 0.052201 | 0.052201 | 0.0 | 70.93 Neigh | 0.01388 | 0.01388 | 0.01388 | 0.0 | 18.86 Comm | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.00498 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 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 : 1272154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272154 -408.48707 -408.48707 -174.02757 59.496212 298.90858 -880.4875 -408.48707 0 1272180 -408.49368 -408.49368 -6.6912345 -110.0242 30.070612 59.879883 -408.49368 0 Loop time of 0.0573869 on 1 procs for 26 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.487069113 -408.493677324 -408.493677324 Force two-norm initial, final = 0.848629 0.127474 Force max component initial, final = 0.753671 0.0941404 Final line search alpha, max atom move = 5.5675e-07 5.24126e-08 Iterations, force evaluations = 26 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039932 | 0.039932 | 0.039932 | 0.0 | 69.58 Neigh | 0.011809 | 0.011809 | 0.011809 | 0.0 | 20.58 Comm | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.07 Other | | 0.003567 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 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 : 1272180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272180 -408.58187 -408.58187 -346.64056 -133.27287 81.180922 -987.82973 -408.58187 0 1272200 -408.5895 -408.5895 174.8902 210.50912 18.281558 295.87992 -408.5895 0 1272202 -408.58962 -408.58962 -325.06281 -45.474471 -683.57658 -246.13739 -408.58962 0 Loop time of 0.0639329 on 1 procs for 22 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.581867234 -408.589624453 -408.589624453 Force two-norm initial, final = 0.903227 0.625152 Force max component initial, final = 0.845389 0.58469 Final line search alpha, max atom move = 2.35271e-08 1.37561e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046322 | 0.046322 | 0.046322 | 0.0 | 72.45 Neigh | 0.01107 | 0.01107 | 0.01107 | 0.0 | 17.31 Comm | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 3.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.07 Other | | 0.004358 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1272202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272202 -408.668 -408.668 -620.65928 -131.53885 -575.80534 -1154.6337 -408.668 0 1272235 -408.67352 -408.67352 40.579909 -68.687009 103.23571 87.191029 -408.67352 0 Loop time of 0.0724182 on 1 procs for 33 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.667996381 -408.673519889 -408.673519889 Force two-norm initial, final = 1.13399 0.175165 Force max component initial, final = 0.988056 0.0883281 Final line search alpha, max atom move = 3.30366e-07 2.91807e-08 Iterations, force evaluations = 33 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055021 | 0.055021 | 0.055021 | 0.0 | 75.98 Neigh | 0.0098336 | 0.0098336 | 0.0098336 | 0.0 | 13.58 Comm | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.09 Other | | 0.005175 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272235 -408.73676 -408.73676 -193.18064 -230.21303 277.93063 -627.25952 -408.73676 0 1272300 -408.74363 -408.74363 91.859419 19.338929 9.2874914 246.95184 -408.74363 0 1272400 -408.74409 -408.74409 2.4042377 2.6368761 2.9424144 1.6334227 -408.74409 0 1272500 -408.74411 -408.74411 0.14351818 5.9971026 -3.0144016 -2.5521464 -408.74411 0 1272600 -408.74412 -408.74412 -0.26560421 -1.0445272 0.51889581 -0.27118126 -408.74412 0 1272700 -408.74412 -408.74412 -0.41165256 -0.33819999 -0.71814713 -0.17861054 -408.74412 0 1272800 -408.74412 -408.74412 -0.40822842 -0.24143734 -0.71598035 -0.26726757 -408.74412 0 1272900 -408.74412 -408.74412 -0.32875709 0.061843477 -0.67061853 -0.37749622 -408.74412 0 1273000 -408.74412 -408.74412 -0.19878972 -0.22474725 -0.15544671 -0.21617521 -408.74412 0 1273100 -408.74412 -408.74412 5.7707083e-05 4.9756706e-05 6.1437055e-05 6.1927488e-05 -408.74412 0 1273200 -408.74412 -408.74412 1.257856e-07 -7.515926e-06 7.1470075e-06 7.4627529e-07 -408.74412 0 1273300 -408.74412 -408.74412 9.6544742e-11 1.2859353e-09 -3.4167408e-09 2.4204397e-09 -408.74412 0 1273384 -408.74412 -408.74412 -8.4518129e-10 -8.1734397e-10 -1.4576813e-09 -2.6051859e-10 -408.74412 0 Loop time of 1.34589 on 1 procs for 1149 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.736764322 -408.744116664 -408.744116664 Force two-norm initial, final = 0.639512 3.321e-12 Force max component initial, final = 0.536487 1.24621e-12 Final line search alpha, max atom move = 1 1.24621e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 83.94 Neigh | 0.069244 | 0.069244 | 0.069244 | 0.0 | 5.14 Comm | 0.038592 | 0.038592 | 0.038592 | 0.0 | 2.87 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.08 Other | | 0.1071 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273384 -408.78501 -408.78501 -148.97009 -228.29709 236.00433 -454.61752 -408.78501 0 1273400 -408.78593 -408.78593 -72.28086 -6.4756768 -111.45617 -98.910735 -408.78593 0 1273500 -408.78611 -408.78611 14.534194 7.3255907 27.949405 8.3275863 -408.78611 0 1273600 -408.78611 -408.78611 -0.0042278287 -0.097440015 0.063235009 0.021521519 -408.78611 0 1273700 -408.78611 -408.78611 -0.0025905883 -0.033245845 -0.016733008 0.042207088 -408.78611 0 1273800 -408.78611 -408.78611 -0.0044382053 0.0014738785 0.021741169 -0.036529663 -408.78611 0 1273848 -408.78611 -408.78611 -0.0013858706 0.0070352545 -0.010867147 -0.00032571981 -408.78611 0 Loop time of 0.570932 on 1 procs for 464 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.785014444 -408.786110855 -408.786110855 Force two-norm initial, final = 0.495511 1.12963e-05 Force max component initial, final = 0.388761 9.28967e-06 Final line search alpha, max atom move = 1 9.28967e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47587 | 0.47587 | 0.47587 | 0.0 | 83.35 Neigh | 0.031452 | 0.031452 | 0.031452 | 0.0 | 5.51 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 2.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.08 Other | | 0.04635 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1273848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273848 -408.8035 -408.8035 -64.607342 -298.32094 295.2258 -190.72688 -408.8035 0 1273900 -408.80374 -408.80374 -22.589119 -26.132316 -18.859319 -22.775723 -408.80374 0 1274000 -408.80374 -408.80374 -0.14241576 0.12289566 -0.50055587 -0.049587071 -408.80374 0 1274100 -408.80374 -408.80374 -0.0071053149 -0.085090097 -0.034668901 0.098443054 -408.80374 0 1274200 -408.80374 -408.80374 -0.00070782629 -0.0022271721 -0.0010393519 0.0011430452 -408.80374 0 1274232 -408.80374 -408.80374 -0.0025735413 -0.0032182857 -0.0027683161 -0.001734022 -408.80374 0 Loop time of 0.431604 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.803499718 -408.803743471 -408.803743471 Force two-norm initial, final = 0.397548 4.00039e-06 Force max component initial, final = 0.255077 2.75227e-06 Final line search alpha, max atom move = 1 2.75227e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37165 | 0.37165 | 0.37165 | 0.0 | 86.11 Neigh | 0.012767 | 0.012767 | 0.012767 | 0.0 | 2.96 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.08 Other | | 0.03481 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274232 -408.79827 -408.79827 18.534171 -338.93199 332.36435 62.170149 -408.79827 0 1274300 -408.79838 -408.79838 1.0711259 1.4253507 1.7379654 0.050061674 -408.79838 0 1274400 -408.79838 -408.79838 -0.059795719 -0.07924748 -0.037795767 -0.062343909 -408.79838 0 1274500 -408.79838 -408.79838 -0.00024694417 -7.2262766e-05 -0.00064135487 -2.7214862e-05 -408.79838 0 1274600 -408.79838 -408.79838 6.7491709e-05 7.7745044e-05 7.330703e-05 5.1423054e-05 -408.79838 0 1274687 -408.79838 -408.79838 1.2968979e-07 1.1214708e-07 1.3803252e-07 1.3888976e-07 -408.79838 0 Loop time of 0.478182 on 1 procs for 455 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 = -408.798274995 -408.798378592 -408.798378592 Force two-norm initial, final = 0.409688 1.95692e-10 Force max component initial, final = 0.289787 1.18749e-10 Final line search alpha, max atom move = 1 1.18749e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 88.64 Neigh | 0.0036988 | 0.0036988 | 0.0036988 | 0.0 | 0.77 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.60 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.08 Other | | 0.03771 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 1274687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274687 -408.77457 -408.77457 85.730951 -359.08363 352.25487 264.02161 -408.77457 0 1274700 -408.77494 -408.77494 -5.7042818 -5.9747134 -7.0425883 -4.0955438 -408.77494 0 1274800 -408.775 -408.775 -0.19257688 0.82978889 -0.552544 -0.85497551 -408.775 0 1274900 -408.775 -408.775 -0.012327363 0.028126605 -0.040460897 -0.024647796 -408.775 0 1275000 -408.775 -408.775 -0.0036941545 -0.0030762368 -0.0050682591 -0.0029379676 -408.775 0 1275100 -408.775 -408.775 9.4616187e-05 8.2372323e-05 4.5390105e-05 0.00015608613 -408.775 0 1275134 -408.775 -408.775 -3.4895484e-09 6.0212704e-08 -6.9412726e-08 -1.2686237e-09 -408.775 0 Loop time of 0.531076 on 1 procs for 447 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.774573127 -408.775001048 -408.775001048 Force two-norm initial, final = 0.490993 3.0633e-10 Force max component initial, final = 0.307021 6.17372e-11 Final line search alpha, max atom move = 1 6.17372e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45863 | 0.45863 | 0.45863 | 0.0 | 86.36 Neigh | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.72 Comm | 0.014434 | 0.014434 | 0.014434 | 0.0 | 2.72 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.08 Other | | 0.04304 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275134 -408.80284 -408.80284 -101.8542 -26.922495 30.219406 -308.85952 -408.80284 0 1275200 -408.80331 -408.80331 -3.4261529 -7.1579287 -11.856389 8.7358591 -408.80331 0 1275300 -408.80331 -408.80331 -0.51674132 -0.86515851 -0.92740342 0.24233798 -408.80331 0 1275400 -408.80331 -408.80331 -0.6037044 -0.57667442 -1.0158985 -0.21854031 -408.80331 0 1275500 -408.80331 -408.80331 0.011181847 0.06107869 -0.0061649068 -0.021368241 -408.80331 0 1275600 -408.80331 -408.80331 -0.0035255298 0.0027411239 -0.017736175 0.0044184611 -408.80331 0 1275700 -408.80331 -408.80331 -7.5817788e-06 2.1817325e-05 -2.9380405e-05 -1.5182257e-05 -408.80331 0 1275800 -408.80331 -408.80331 -1.5659564e-07 7.2196538e-08 -3.245284e-07 -2.1745506e-07 -408.80331 0 1275835 -408.80331 -408.80331 1.3090275e-08 1.8107273e-08 7.2373444e-09 1.3926208e-08 -408.80331 0 Loop time of 0.84216 on 1 procs for 701 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.802835744 -408.803314573 -408.803314573 Force two-norm initial, final = 0.279143 2.08926e-11 Force max component initial, final = 0.264095 1.54816e-11 Final line search alpha, max atom move = 1 1.54816e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72083 | 0.72083 | 0.72083 | 0.0 | 85.59 Neigh | 0.028058 | 0.028058 | 0.028058 | 0.0 | 3.33 Comm | 0.023359 | 0.023359 | 0.023359 | 0.0 | 2.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.0691 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1275835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275835 -408.77123 -408.77123 117.25823 -365.20922 364.24691 352.73699 -408.77123 0 1275900 -408.7719 -408.7719 28.259442 11.861791 60.943315 11.973219 -408.7719 0 1276000 -408.77192 -408.77192 -1.2091098 -1.0947739 -1.9775208 -0.55503483 -408.77192 0 1276100 -408.77192 -408.77192 -0.95463469 -2.1068787 -0.12226234 -0.63476301 -408.77192 0 1276200 -408.77192 -408.77192 -0.062812956 -0.085873502 -0.03844771 -0.064117657 -408.77192 0 1276300 -408.77192 -408.77192 0.016355714 0.016619969 0.0095244069 0.022922765 -408.77192 0 1276400 -408.77192 -408.77192 8.7426596e-06 2.4755865e-05 -4.1935082e-05 4.3407197e-05 -408.77192 0 1276500 -408.77192 -408.77192 -4.8596087e-08 2.3629859e-08 -3.4264221e-07 1.7322409e-07 -408.77192 0 1276600 -408.77192 -408.77192 1.3363587e-08 -1.1469224e-08 1.2432423e-08 3.9127563e-08 -408.77192 0 1276641 -408.77192 -408.77192 -6.6665419e-09 -3.9671883e-09 -5.6874731e-09 -1.0344964e-08 -408.77192 0 Loop time of 0.94191 on 1 procs for 806 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.771230263 -408.771915502 -408.771915502 Force two-norm initial, final = 0.542787 1.25306e-11 Force max component initial, final = 0.312254 8.84415e-12 Final line search alpha, max atom move = 1 8.84415e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81117 | 0.81117 | 0.81117 | 0.0 | 86.12 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 2.94 Comm | 0.025971 | 0.025971 | 0.025971 | 0.0 | 2.76 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.07612 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1276641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276641 -408.73433 -408.73433 136.89698 -338.27069 335.36651 413.59512 -408.73433 0 1276700 -408.73521 -408.73521 -4.4489306 -7.8966476 2.0368207 -7.4869651 -408.73521 0 1276800 -408.73523 -408.73523 -0.027683012 -0.084390126 -0.07147238 0.072813471 -408.73523 0 1276900 -408.73523 -408.73523 -0.058241931 -0.028140759 -0.57027103 0.42368599 -408.73523 0 1277000 -408.73523 -408.73523 0.04708147 -0.044978457 0.10928461 0.07693826 -408.73523 0 1277100 -408.73523 -408.73523 0.035328502 0.036977487 0.035590035 0.033417985 -408.73523 0 1277200 -408.73523 -408.73523 -1.0638384e-05 -1.484345e-05 -1.3145471e-05 -3.9262301e-06 -408.73523 0 1277300 -408.73523 -408.73523 -4.8105602e-07 -3.6102316e-07 -4.1443946e-07 -6.6770544e-07 -408.73523 0 1277400 -408.73523 -408.73523 4.2103479e-08 -1.2301339e-08 -8.2269025e-08 2.208808e-07 -408.73523 0 1277412 -408.73523 -408.73523 -1.6718004e-08 -3.8215363e-08 1.7001924e-08 -2.8940573e-08 -408.73523 0 Loop time of 0.93019 on 1 procs for 771 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.734329347 -408.735231791 -408.735231791 Force two-norm initial, final = 0.551349 4.4706e-11 Force max component initial, final = 0.353654 3.26902e-11 Final line search alpha, max atom move = 1 3.26902e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79404 | 0.79404 | 0.79404 | 0.0 | 85.36 Neigh | 0.0331 | 0.0331 | 0.0331 | 0.0 | 3.56 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 2.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.07612 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1277412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277412 -408.69698 -408.69698 141.91336 -290.81089 290.00896 426.54202 -408.69698 0 1277429 -408.69777 -408.69777 -164.28574 -146.66406 -267.49404 -78.699111 -408.69777 0 Loop time of 0.0471349 on 1 procs for 17 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.69698144 -408.697769847 -408.697769847 Force two-norm initial, final = 0.519334 0.269872 Force max component initial, final = 0.364761 0.228736 Final line search alpha, max atom move = 1.18723e-07 2.71562e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036962 | 0.036962 | 0.036962 | 0.0 | 78.42 Neigh | 0.0051906 | 0.0051906 | 0.0051906 | 0.0 | 11.01 Comm | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.003443 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1277429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277429 -408.66322 -408.66322 -33.59748 -376.66881 -30.069924 305.94629 -408.66322 0 1277500 -408.66419 -408.66419 3.2341098 11.74478 -7.0402331 4.997783 -408.66419 0 1277600 -408.66424 -408.66424 1.3092689 -0.22346944 0.7438967 3.4073794 -408.66424 0 1277700 -408.66424 -408.66424 1.0847503 2.1754332 -0.85386904 1.9326868 -408.66424 0 1277800 -408.66424 -408.66424 -0.0023666351 0.062208234 -0.063082514 -0.0062256257 -408.66424 0 1277900 -408.66424 -408.66424 0.06173918 0.046209886 0.057542314 0.08146534 -408.66424 0 1277950 -408.66424 -408.66424 -5.5483366e-05 -0.00059372496 0.00071371303 -0.00028643817 -408.66424 0 Loop time of 0.626992 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.663217042 -408.664236239 -408.664236239 Force two-norm initial, final = 0.427802 1.06282e-06 Force max component initial, final = 0.322184 6.10473e-07 Final line search alpha, max atom move = 1 6.10473e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53625 | 0.53625 | 0.53625 | 0.0 | 85.53 Neigh | 0.021753 | 0.021753 | 0.021753 | 0.0 | 3.47 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 2.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.08 Other | | 0.05077 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1277950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277950 -408.63786 -408.63786 100.60778 -168.02022 172.40443 297.43913 -408.63786 0 1278000 -408.63827 -408.63827 -0.36814502 0.18223594 -2.6979171 1.4112461 -408.63827 0 1278100 -408.63828 -408.63828 0.50705026 0.28421288 0.54152329 0.6954146 -408.63828 0 1278200 -408.63828 -408.63828 -0.17817461 -0.40633349 -0.10807991 -0.02011043 -408.63828 0 1278300 -408.63828 -408.63828 0.010374819 0.0038202028 0.035560812 -0.0082565573 -408.63828 0 1278400 -408.63828 -408.63828 0.0017855182 0.0015822698 0.0017104205 0.0020638644 -408.63828 0 1278500 -408.63828 -408.63828 7.7971348e-07 8.536411e-07 1.3600474e-06 1.2545196e-07 -408.63828 0 1278600 -408.63828 -408.63828 4.4377834e-09 1.3701339e-09 1.1296507e-08 6.4670953e-10 -408.63828 0 1278611 -408.63828 -408.63828 -4.2606794e-08 -2.9104685e-08 2.1030919e-08 -1.1974662e-07 -408.63828 0 Loop time of 0.781214 on 1 procs for 661 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 = -408.637855351 -408.638279849 -408.638279849 Force two-norm initial, final = 0.336779 1.07245e-10 Force max component initial, final = 0.25441 1.02417e-10 Final line search alpha, max atom move = 1 1.02417e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67886 | 0.67886 | 0.67886 | 0.0 | 86.90 Neigh | 0.016127 | 0.016127 | 0.016127 | 0.0 | 2.06 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 2.71 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.0642 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 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 : 1278611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278611 -408.62235 -408.62235 60.00082 -101.33162 104.27196 177.06212 -408.62235 0 1278700 -408.62251 -408.62251 -0.42445426 2.193716 0.54945256 -4.0165313 -408.62251 0 1278800 -408.62251 -408.62251 -0.088186147 -0.048131865 -0.10777489 -0.10865169 -408.62251 0 1278900 -408.62251 -408.62251 0.004537239 0.0021269939 0.017973765 -0.0064890425 -408.62251 0 1279000 -408.62251 -408.62251 3.0542052e-06 0.00045294303 -0.00051905199 7.5271567e-05 -408.62251 0 1279100 -408.62251 -408.62251 1.1090217e-08 3.4861101e-09 7.5329743e-09 2.2251566e-08 -408.62251 0 1279200 -408.62251 -408.62251 -6.6869599e-09 -9.0611495e-09 -8.2747719e-09 -2.7249583e-09 -408.62251 0 1279226 -408.62251 -408.62251 -6.70373e-09 -2.6126241e-09 -1.4064674e-08 -3.433892e-09 -408.62251 0 Loop time of 0.714388 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.622352907 -408.622514698 -408.622514698 Force two-norm initial, final = 0.202135 1.26358e-11 Force max component initial, final = 0.151459 1.2031e-11 Final line search alpha, max atom move = 1 1.2031e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62292 | 0.62292 | 0.62292 | 0.0 | 87.20 Neigh | 0.012539 | 0.012539 | 0.012539 | 0.0 | 1.76 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 2.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.08 Other | | 0.05905 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1279226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279226 -408.61734 -408.61734 19.534964 -36.817019 35.607638 59.814272 -408.61734 0 1279300 -408.61736 -408.61736 0.046530326 0.097788074 0.064636981 -0.022834077 -408.61736 0 1279392 -408.61736 -408.61736 0.00090039099 0.011661074 0.0024274848 -0.011387385 -408.61736 0 Loop time of 0.180388 on 1 procs for 166 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.617343732 -408.61736225 -408.61736225 Force two-norm initial, final = 0.0694061 1.60595e-05 Force max component initial, final = 0.0511677 9.97584e-06 Final line search alpha, max atom move = 1 9.97584e-06 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15787 | 0.15787 | 0.15787 | 0.0 | 87.52 Neigh | 0.0036399 | 0.0036399 | 0.0036399 | 0.0 | 2.02 Comm | 0.0048051 | 0.0048051 | 0.0048051 | 0.0 | 2.66 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.09 Other | | 0.0139 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1279392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279392 -408.62304 -408.62304 -21.225276 34.751741 -33.402298 -65.025271 -408.62304 0 1279400 -408.62306 -408.62306 -9.4517884 -11.35373 -3.4573591 -13.544276 -408.62306 0 1279500 -408.62306 -408.62306 -3.017835 -3.2174418 -3.3857627 -2.4503006 -408.62306 0 1279600 -408.62306 -408.62306 0.70498233 0.91979514 0.34066657 0.85448529 -408.62306 0 1279700 -408.62306 -408.62306 0.027884015 -0.1190231 0.010870239 0.19180491 -408.62306 0 1279800 -408.62306 -408.62306 0.00036611362 0.008219174 -0.0053607841 -0.0017600491 -408.62306 0 1279816 -408.62306 -408.62306 0.010495627 0.00048603747 0.0057932556 0.025207589 -408.62306 0 Loop time of 0.497182 on 1 procs for 424 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 = -408.623042809 -408.623062516 -408.623062516 Force two-norm initial, final = 0.0712448 2.30621e-05 Force max component initial, final = 0.0556263 2.15643e-05 Final line search alpha, max atom move = 1 2.15643e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43719 | 0.43719 | 0.43719 | 0.0 | 87.93 Neigh | 0.0056543 | 0.0056543 | 0.0056543 | 0.0 | 1.14 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 2.64 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.09 Other | | 0.04069 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279816 -408.6394 -408.6394 -62.001622 101.05043 -100.86563 -186.18967 -408.6394 0 1279900 -408.63956 -408.63956 -0.041225303 0.51704802 -0.083367481 -0.55735644 -408.63956 0 1280000 -408.63957 -408.63957 0.017066067 -9.9031051e-05 -0.4140162 0.46531344 -408.63957 0 1280100 -408.63957 -408.63957 0.039076134 0.004068732 0.063031836 0.050127834 -408.63957 0 1280200 -408.63957 -408.63957 7.9125909e-06 2.2594606e-05 2.5129748e-05 -2.3986581e-05 -408.63957 0 1280300 -408.63957 -408.63957 1.536814e-08 2.4258635e-08 1.3736022e-09 2.0472184e-08 -408.63957 0 1280337 -408.63957 -408.63957 2.4866335e-09 1.0220106e-09 -2.0210079e-09 8.4588979e-09 -408.63957 0 Loop time of 0.667268 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.639400065 -408.63956708 -408.63956708 Force two-norm initial, final = 0.206574 1.11715e-11 Force max component initial, final = 0.159275 7.23639e-12 Final line search alpha, max atom move = 1 7.23639e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56929 | 0.56929 | 0.56929 | 0.0 | 85.32 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 3.60 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 2.77 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.05484 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1280337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280337 -408.66527 -408.66527 -97.484003 164.8565 -165.41887 -291.88963 -408.66527 0 1280400 -408.66567 -408.66567 11.147863 30.614234 -0.77593773 3.6052919 -408.66567 0 1280500 -408.66569 -408.66569 2.9021321 5.3285048 4.1807952 -0.80290368 -408.66569 0 1280600 -408.66569 -408.66569 0.6123305 0.36417268 0.39119606 1.0816228 -408.66569 0 1280700 -408.66569 -408.66569 1.6283547 1.0886791 2.0931598 1.7032251 -408.66569 0 1280777 -408.66569 -408.66569 0.0033204227 0.092120195 -0.088617769 0.0064588422 -408.66569 0 Loop time of 0.53473 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.665271969 -408.665690389 -408.665690389 Force two-norm initial, final = 0.328908 0.000110423 Force max component initial, final = 0.249682 7.87825e-05 Final line search alpha, max atom move = 1 7.87825e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45332 | 0.45332 | 0.45332 | 0.0 | 84.78 Neigh | 0.02391 | 0.02391 | 0.02391 | 0.0 | 4.47 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 2.82 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.08 Other | | 0.04193 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1280777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280777 -408.69883 -408.69883 -125.52041 221.16244 -225.41716 -372.30651 -408.69883 0 1280800 -408.69942 -408.69942 8.0387511 -38.28078 28.087022 34.310011 -408.69942 0 1280900 -408.69952 -408.69952 6.9911618 23.318156 10.622332 -12.967002 -408.69952 0 1281000 -408.69952 -408.69952 0.19107624 0.22444793 0.1927373 0.15604349 -408.69952 0 1281100 -408.69952 -408.69952 0.0065722148 -0.00079231332 -0.0013317221 0.02184068 -408.69952 0 1281200 -408.69952 -408.69952 0.0013780124 -0.0038491648 -0.0087421717 0.016725374 -408.69952 0 1281300 -408.69952 -408.69952 1.1301652e-05 0.00013394133 4.8471724e-05 -0.0001485081 -408.69952 0 1281400 -408.69952 -408.69952 5.2532842e-08 -1.2960459e-06 -6.1276391e-07 2.0664084e-06 -408.69952 0 1281500 -408.69952 -408.69952 1.7665592e-07 1.322535e-07 1.5501393e-07 2.4270033e-07 -408.69952 0 1281529 -408.69952 -408.69952 -4.6780961e-09 -6.1674309e-09 1.290823e-10 -7.9959396e-09 -408.69952 0 Loop time of 0.91188 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.698829192 -408.69952408 -408.69952408 Force two-norm initial, final = 0.42909 3.03375e-11 Force max component initial, final = 0.318446 6.83976e-12 Final line search alpha, max atom move = 1 6.83976e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77923 | 0.77923 | 0.77923 | 0.0 | 85.45 Neigh | 0.033969 | 0.033969 | 0.033969 | 0.0 | 3.73 Comm | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.76 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.07267 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281529 -408.73653 -408.73653 -138.50485 277.80074 -278.27675 -415.03855 -408.73653 0 1281600 -408.7374 -408.7374 -12.612423 -15.232476 -16.982408 -5.622384 -408.7374 0 1281700 -408.73742 -408.73742 1.2854079 -0.11478985 2.4852807 1.4857327 -408.73742 0 1281800 -408.73742 -408.73742 0.93526374 1.521142 1.1469689 0.13768035 -408.73742 0 1281900 -408.73742 -408.73742 0.023335236 -0.052871086 0.28247238 -0.15959559 -408.73742 0 1282000 -408.73742 -408.73742 0.018431747 -0.032354772 0.040252289 0.047397724 -408.73742 0 1282100 -408.73742 -408.73742 5.5998631e-07 -2.9297796e-05 -1.3777976e-05 4.4755731e-05 -408.73742 0 1282200 -408.73742 -408.73742 -3.717834e-06 -3.4458822e-06 -3.9372941e-06 -3.7703259e-06 -408.73742 0 1282258 -408.73742 -408.73742 7.5830581e-09 -1.9608265e-08 1.0502191e-08 3.1855248e-08 -408.73742 0 Loop time of 0.890175 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.736532477 -408.737419439 -408.737419439 Force two-norm initial, final = 0.50134 4.2869e-11 Force max component initial, final = 0.354961 2.72468e-11 Final line search alpha, max atom move = 1 2.72468e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77067 | 0.77067 | 0.77067 | 0.0 | 86.57 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.44 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 2.71 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.08 Other | | 0.07276 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282258 -408.77395 -408.77395 -134.79652 324.05823 -319.87857 -408.56923 -408.77395 0 1282300 -408.77479 -408.77479 25.156279 36.821924 38.07109 0.57582288 -408.77479 0 1282400 -408.77484 -408.77484 -0.8942808 -1.1187002 -2.1192567 0.55511451 -408.77484 0 1282500 -408.77484 -408.77484 0.085735321 -0.63969732 0.20171907 0.69518422 -408.77484 0 1282600 -408.77484 -408.77484 -0.72738117 -1.4593456 -0.67572772 -0.047070206 -408.77484 0 1282700 -408.77484 -408.77484 0.49115786 0.16578266 0.40503353 0.90265738 -408.77484 0 1282800 -408.77484 -408.77484 0.16837717 0.18646899 0.13880035 0.17986216 -408.77484 0 1282900 -408.77484 -408.77484 0.0096688899 0.0073455038 0.0090072987 0.012653867 -408.77484 0 1283000 -408.77484 -408.77484 -0.00040205803 -0.0003447574 -0.00042120946 -0.00044020723 -408.77484 0 1283100 -408.77484 -408.77484 7.6923857e-09 2.4649415e-08 1.8328702e-08 -1.990096e-08 -408.77484 0 1283156 -408.77484 -408.77484 3.9952881e-09 6.8433156e-09 2.599717e-09 2.5428317e-09 -408.77484 0 Loop time of 1.05564 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.773945344 -408.774837809 -408.774837809 Force two-norm initial, final = 0.534526 7.5939e-12 Force max component initial, final = 0.34939 5.84969e-12 Final line search alpha, max atom move = 1 5.84969e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90433 | 0.90433 | 0.90433 | 0.0 | 85.67 Neigh | 0.038141 | 0.038141 | 0.038141 | 0.0 | 3.61 Comm | 0.02886 | 0.02886 | 0.02886 | 0.0 | 2.73 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.08 Other | | 0.08328 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1283156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283156 -408.80615 -408.80615 -115.6915 349.0317 -351.03104 -345.07517 -408.80615 0 1283200 -408.80679 -408.80679 51.760849 80.101206 12.54849 62.63285 -408.80679 0 1283300 -408.80683 -408.80683 -0.33112431 0.66151461 -2.2755219 0.62063436 -408.80683 0 1283400 -408.80683 -408.80683 0.018764897 0.0062908018 0.051970111 -0.0019662224 -408.80683 0 1283500 -408.80683 -408.80683 4.1651778e-06 0.0057866861 -0.0091487966 0.003374606 -408.80683 0 1283600 -408.80683 -408.80683 2.5734375e-05 2.9477182e-05 2.5179467e-05 2.2546476e-05 -408.80683 0 1283700 -408.80683 -408.80683 -2.01705e-09 2.9486934e-09 -4.6239941e-09 -4.3758494e-09 -408.80683 0 1283800 -408.80683 -408.80683 8.3938006e-10 7.7868473e-10 9.4357508e-10 7.9588038e-10 -408.80683 0 1283831 -408.80683 -408.80683 3.8979355e-09 7.2567202e-09 1.4483002e-09 2.9887862e-09 -408.80683 0 Loop time of 0.785157 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.806151143 -408.806826221 -408.806826221 Force two-norm initial, final = 0.524207 7.25243e-12 Force max component initial, final = 0.300155 6.20233e-12 Final line search alpha, max atom move = 1 6.20233e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67172 | 0.67172 | 0.67172 | 0.0 | 85.55 Neigh | 0.029476 | 0.029476 | 0.029476 | 0.0 | 3.75 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 2.73 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.06172 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1283831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283831 -408.82584 -408.82584 -69.571826 361.70603 -361.83821 -208.5833 -408.82584 0 1283900 -408.82615 -408.82615 0.6723866 -2.1701778 -7.5064172 11.693755 -408.82615 0 1284000 -408.82615 -408.82615 -0.84899926 -0.26423341 -1.1526404 -1.130124 -408.82615 0 1284100 -408.82615 -408.82615 -0.48109615 -0.62176196 -0.42991985 -0.39160664 -408.82615 0 1284200 -408.82615 -408.82615 0.018721656 0.019593856 0.148452 -0.11188088 -408.82615 0 1284300 -408.82615 -408.82615 -0.052064936 -0.09519174 0.053155876 -0.11415894 -408.82615 0 1284400 -408.82615 -408.82615 -0.0033746089 -0.0037081331 -0.0060611562 -0.00035453724 -408.82615 0 1284500 -408.82615 -408.82615 -1.0650408e-06 -1.4905168e-05 -4.4427695e-06 1.6152815e-05 -408.82615 0 1284600 -408.82615 -408.82615 1.5389466e-07 1.5897924e-07 1.4352493e-07 1.591798e-07 -408.82615 0 1284648 -408.82615 -408.82615 -1.4970395e-08 -1.6954324e-08 -1.4250348e-08 -1.3706512e-08 -408.82615 0 Loop time of 0.951771 on 1 procs for 817 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 = -408.825840778 -408.82615377 -408.82615377 Force two-norm initial, final = 0.475707 2.52502e-11 Force max component initial, final = 0.309369 1.44901e-11 Final line search alpha, max atom move = 1 1.44901e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83614 | 0.83614 | 0.83614 | 0.0 | 87.85 Neigh | 0.012774 | 0.012774 | 0.012774 | 0.0 | 1.34 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 2.63 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.08 Other | | 0.07687 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 1284648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284648 -408.82568 -408.82568 3.4597483 355.89932 -348.32918 2.8091067 -408.82568 0 1284700 -408.82577 -408.82577 -0.00023954917 0.00097616041 0.0010393323 -0.0027341402 -408.82577 0 1284800 -408.82577 -408.82577 -7.2720692e-07 -1.6885631e-06 -2.9838173e-06 2.4907596e-06 -408.82577 0 1284890 -408.82577 -408.82577 -6.8918782e-08 -9.8593018e-08 -7.5557018e-08 -3.260631e-08 -408.82577 0 Loop time of 0.266198 on 1 procs for 242 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 = -408.825679775 -408.825772775 -408.825772775 Force two-norm initial, final = 0.425766 1.24249e-10 Force max component initial, final = 0.304276 8.4266e-11 Final line search alpha, max atom move = 1 8.4266e-11 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23778 | 0.23778 | 0.23778 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006741 | 0.006741 | 0.006741 | 0.0 | 2.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.09 Other | | 0.02141 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 1284890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284890 -408.80165 -408.80165 87.824501 316.90774 -317.0112 263.57696 -408.80165 0 1284900 -408.80198 -408.80198 28.625879 55.440608 -103.86858 134.30561 -408.80198 0 1285000 -408.80205 -408.80205 0.03024044 -3.6903573 8.6742947 -4.8932161 -408.80205 0 1285100 -408.80205 -408.80205 -0.016166013 -0.19592851 -0.066909233 0.2143397 -408.80205 0 1285132 -408.80205 -408.80205 0.0019115104 0.0083746116 -0.0070589682 0.0044188876 -408.80205 0 Loop time of 0.287469 on 1 procs for 242 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 = -408.801650038 -408.80205499 -408.80205499 Force two-norm initial, final = 0.450308 1.08721e-05 Force max component initial, final = 0.271029 7.1587e-06 Final line search alpha, max atom move = 1 7.1587e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24604 | 0.24604 | 0.24604 | 0.0 | 85.59 Neigh | 0.010647 | 0.010647 | 0.010647 | 0.0 | 3.70 Comm | 0.0079298 | 0.0079298 | 0.0079298 | 0.0 | 2.76 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.08 Other | | 0.02257 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 20 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 : 1285132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285132 -408.75139 -408.75139 184.16051 257.84818 -264.78062 559.41398 -408.75139 0 1285200 -408.75285 -408.75285 -15.78726 7.3064951 -28.875812 -25.792463 -408.75285 0 1285300 -408.7529 -408.7529 0.14338142 0.35565621 0.86983104 -0.795343 -408.7529 0 1285400 -408.7529 -408.7529 0.19895432 0.17074382 0.20674575 0.21937339 -408.7529 0 1285500 -408.7529 -408.7529 -0.0072776104 -0.005359228 -0.0076036716 -0.0088699316 -408.7529 0 1285515 -408.7529 -408.7529 0.056502929 0.032333361 0.079543399 0.057632028 -408.7529 0 Loop time of 0.492406 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.751386939 -408.752897419 -408.752897419 Force two-norm initial, final = 0.592841 8.87264e-05 Force max component initial, final = 0.478301 6.80364e-05 Final line search alpha, max atom move = 1 6.80364e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40779 | 0.40779 | 0.40779 | 0.0 | 82.82 Neigh | 0.031233 | 0.031233 | 0.031233 | 0.0 | 6.34 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 2.87 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.03874 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1285515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285515 -408.67755 -408.67755 274.34392 181.82377 -201.33868 842.54668 -408.67755 0 1285600 -408.6808 -408.6808 9.1867512 13.484818 4.9413058 9.1341299 -408.6808 0 1285700 -408.68082 -408.68082 -0.48669 -0.50622508 -0.47667669 -0.47716823 -408.68082 0 1285800 -408.68082 -408.68082 0.14135625 0.205008 0.068960626 0.15010012 -408.68082 0 1285900 -408.68082 -408.68082 0.0041868539 0.006780838 0.0032978741 0.0024818496 -408.68082 0 1286000 -408.68082 -408.68082 1.6971433e-05 2.4492763e-05 2.0631464e-05 5.7900707e-06 -408.68082 0 1286060 -408.68082 -408.68082 5.190549e-09 4.5738982e-09 6.4918603e-09 4.5058884e-09 -408.68082 0 Loop time of 0.667198 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 = -408.677553936 -408.680823936 -408.680823936 Force two-norm initial, final = 0.7902 9.45636e-12 Force max component initial, final = 0.720477 5.55351e-12 Final line search alpha, max atom move = 1 5.55351e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 83.58 Neigh | 0.038489 | 0.038489 | 0.038489 | 0.0 | 5.77 Comm | 0.018917 | 0.018917 | 0.018917 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.08 Other | | 0.05155 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1286060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286060 -408.58556 -408.58556 350.75399 101.65692 -132.30775 1082.9128 -408.58556 0 1286100 -408.59054 -408.59054 -111.406 23.605234 -240.84553 -116.9777 -408.59054 0 1286200 -408.59077 -408.59077 2.0225087 2.7794781 0.85316735 2.4348806 -408.59077 0 1286300 -408.59077 -408.59077 -0.26641601 -0.095284551 -1.018403 0.31443957 -408.59077 0 1286400 -408.59077 -408.59077 0.0025234489 -0.0003626287 0.0042560563 0.0036769191 -408.59077 0 1286500 -408.59077 -408.59077 -1.7831288e-07 2.0954481e-05 -2.0694301e-05 -7.9511859e-07 -408.59077 0 1286537 -408.59077 -408.59077 -1.5478156e-07 -9.6391288e-07 -1.2448201e-06 1.7443882e-06 -408.59077 0 Loop time of 0.56253 on 1 procs for 477 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.585563754 -408.590771573 -408.590771573 Force two-norm initial, final = 0.980667 2.02301e-09 Force max component initial, final = 0.926208 1.49162e-09 Final line search alpha, max atom move = 1 1.49162e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47384 | 0.47384 | 0.47384 | 0.0 | 84.23 Neigh | 0.029309 | 0.029309 | 0.029309 | 0.0 | 5.21 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 2.82 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.08 Other | | 0.04299 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1286537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286537 -408.48333 -408.48333 400.74882 27.142929 -75.469369 1250.5729 -408.48333 0 1286600 -408.48994 -408.48994 -3.6554094 -4.3620713 -11.218306 4.614149 -408.48994 0 1286700 -408.49006 -408.49006 3.8886326 2.4814069 4.9860567 4.1984342 -408.49006 0 1286800 -408.49006 -408.49006 -0.7105472 -0.68677864 -0.86137563 -0.58348733 -408.49006 0 1286900 -408.49006 -408.49006 -0.0056516363 0.0038122777 0.007597642 -0.028364829 -408.49006 0 1287000 -408.49006 -408.49006 -7.9407196e-06 5.679899e-07 -1.5537109e-05 -8.8530399e-06 -408.49006 0 1287020 -408.49006 -408.49006 8.2195329e-05 9.1584572e-05 8.3816748e-05 7.1184666e-05 -408.49006 0 Loop time of 0.611568 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.483330491 -408.490057458 -408.490057458 Force two-norm initial, final = 1.12162 1.22718e-07 Force max component initial, final = 1.0699 7.83922e-08 Final line search alpha, max atom move = 1 7.83922e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50808 | 0.50808 | 0.50808 | 0.0 | 83.08 Neigh | 0.037127 | 0.037127 | 0.037127 | 0.0 | 6.07 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.048 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1287020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287020 -408.37722 -408.37722 430.12112 -31.591315 -24.620199 1346.5749 -408.37722 0 1287100 -408.38466 -408.38466 -29.784568 -15.369558 -28.080582 -45.903565 -408.38466 0 1287200 -408.38474 -408.38474 -0.59896141 -3.3069378 0.22105089 1.2890027 -408.38474 0 1287300 -408.38474 -408.38474 -0.065757944 -0.65432587 0.029751035 0.42730101 -408.38474 0 1287400 -408.38474 -408.38474 0.031340701 -0.1983997 -0.069467477 0.36188928 -408.38474 0 1287500 -408.38474 -408.38474 0.018311974 0.027893198 0.035128442 -0.008085719 -408.38474 0 1287600 -408.38474 -408.38474 0.00019998508 0.00026840518 0.0015092941 -0.0011777441 -408.38474 0 1287700 -408.38474 -408.38474 0.00032808592 0.00046997465 0.00033244315 0.00018183998 -408.38474 0 1287800 -408.38474 -408.38474 4.8365365e-08 5.715884e-08 3.8022653e-08 4.9914602e-08 -408.38474 0 1287869 -408.38474 -408.38474 2.2057809e-09 -1.0523506e-09 6.1816976e-09 1.4879956e-09 -408.38474 0 Loop time of 1.03185 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 = -408.377217268 -408.384739568 -408.384739568 Force two-norm initial, final = 1.20428 1.22365e-11 Force max component initial, final = 1.1524 5.29225e-12 Final line search alpha, max atom move = 1 5.29225e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87459 | 0.87459 | 0.87459 | 0.0 | 84.76 Neigh | 0.046522 | 0.046522 | 0.046522 | 0.0 | 4.51 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 2.77 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.08 Other | | 0.08118 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 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 : 1287869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287869 -408.27437 -408.27437 427.9728 -72.746223 8.9435631 1347.7211 -408.27437 0 1287900 -408.28136 -408.28136 -107.26892 -76.704278 -74.751692 -170.35078 -408.28136 0 1288000 -408.28179 -408.28179 -2.5870368 -6.9113628 0.53949995 -1.3892475 -408.28179 0 1288100 -408.2818 -408.2818 1.4279766 3.2686552 1.2540601 -0.23878562 -408.2818 0 1288200 -408.2818 -408.2818 0.0071891702 0.063144333 0.072462409 -0.11403923 -408.2818 0 1288300 -408.2818 -408.2818 -0.01351559 -0.021752082 -0.042029013 0.023234326 -408.2818 0 1288382 -408.2818 -408.2818 -0.0084993509 -0.060029338 -0.030556331 0.065087616 -408.2818 0 Loop time of 0.67596 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.274367236 -408.281798693 -408.281798693 Force two-norm initial, final = 1.20591 8.10286e-05 Force max component initial, final = 1.1538 5.57113e-05 Final line search alpha, max atom move = 1 5.57113e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 82.53 Neigh | 0.044544 | 0.044544 | 0.044544 | 0.0 | 6.59 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.05338 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288382 -408.1789 -408.1789 406.17189 -103.18334 32.295624 1289.4034 -408.1789 0 1288400 -408.18473 -408.18473 52.552769 148.25205 -73.725136 83.131396 -408.18473 0 1288500 -408.18561 -408.18561 -9.5834553 -9.4461767 -3.2609969 -16.043192 -408.18561 0 1288600 -408.18562 -408.18562 -2.3454644 -2.704449 -3.6458168 -0.6861274 -408.18562 0 1288700 -408.18562 -408.18562 0.28071175 0.81591081 -0.52926244 0.55548688 -408.18562 0 1288800 -408.18562 -408.18562 -0.012187045 -0.042521481 0.11105166 -0.10509132 -408.18562 0 1288900 -408.18562 -408.18562 -0.00094943834 -0.0012489005 -0.0026533227 0.0010539082 -408.18562 0 1289000 -408.18562 -408.18562 0.0005659528 0.00039038152 0.00067659303 0.00063088385 -408.18562 0 1289100 -408.18562 -408.18562 5.4782869e-05 5.8626923e-05 5.1439966e-05 5.4281718e-05 -408.18562 0 1289200 -408.18562 -408.18562 -5.4214265e-08 -1.9748863e-08 -9.2723115e-08 -5.0170819e-08 -408.18562 0 1289207 -408.18562 -408.18562 1.6471999e-08 1.296779e-08 2.509791e-08 1.1350299e-08 -408.18562 0 Loop time of 1.00669 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.178904088 -408.185616791 -408.185616791 Force two-norm initial, final = 1.15511 2.8312e-11 Force max component initial, final = 1.10428 2.15018e-11 Final line search alpha, max atom move = 1 2.15018e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85874 | 0.85874 | 0.85874 | 0.0 | 85.30 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 3.87 Comm | 0.027876 | 0.027876 | 0.027876 | 0.0 | 2.77 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.08 Other | | 0.08012 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1289207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289207 -408.09312 -408.09312 372.4728 -113.80861 45.178598 1186.0484 -408.09312 0 1289300 -408.09833 -408.09833 -14.970995 -26.769196 -9.2015384 -8.9422504 -408.09833 0 1289400 -408.09837 -408.09837 4.8614888 2.5212362 6.0422081 6.021022 -408.09837 0 1289500 -408.09837 -408.09837 -0.022820665 1.3909822 -0.28400674 -1.1754375 -408.09837 0 1289600 -408.09837 -408.09837 -0.058360924 -0.212279 -0.03888194 0.076078171 -408.09837 0 1289700 -408.09837 -408.09837 -0.2170471 -0.21516646 0.047493682 -0.48346854 -408.09837 0 1289800 -408.09837 -408.09837 -0.096680669 -0.13811422 -0.001655956 -0.15027183 -408.09837 0 1289900 -408.09837 -408.09837 -0.04065308 -0.045160302 -0.059074015 -0.017724923 -408.09837 0 1290000 -408.09837 -408.09837 -5.6965862e-05 -0.001075778 0.0012231123 -0.00031823187 -408.09837 0 1290049 -408.09837 -408.09837 0.00013083107 -0.00021198707 0.00031576655 0.00028871373 -408.09837 0 Loop time of 1.06497 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.093124155 -408.098374236 -408.098374236 Force two-norm initial, final = 1.06353 4.1544e-07 Force max component initial, final = 1.01615 2.70616e-07 Final line search alpha, max atom move = 1 2.70616e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91058 | 0.91058 | 0.91058 | 0.0 | 85.50 Neigh | 0.036846 | 0.036846 | 0.036846 | 0.0 | 3.46 Comm | 0.02929 | 0.02929 | 0.02929 | 0.0 | 2.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.08 Other | | 0.08722 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1290049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290049 -408.0176 -408.0176 333.00387 -108.55509 55.312792 1052.2539 -408.0176 0 1290100 -408.02182 -408.02182 10.753171 84.037013 -23.874071 -27.90343 -408.02182 0 1290200 -408.022 -408.022 -1.4338398 -3.7677175 0.23320297 -0.76700482 -408.022 0 1290300 -408.022 -408.022 -1.0805643 -2.5029717 -1.9445936 1.2058725 -408.022 0 1290400 -408.022 -408.022 -0.29492283 -0.33449643 -0.25459796 -0.2956741 -408.022 0 1290500 -408.022 -408.022 0.012971022 0.01462215 0.014881122 0.0094097948 -408.022 0 1290524 -408.022 -408.022 -0.002141515 -0.041252401 -0.016253558 0.051081414 -408.022 0 Loop time of 0.568893 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 = -408.017604145 -408.02200003 -408.02200003 Force two-norm initial, final = 0.944038 5.8314e-05 Force max component initial, final = 0.90184 4.37754e-05 Final line search alpha, max atom move = 1 4.37754e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46695 | 0.46695 | 0.46695 | 0.0 | 82.08 Neigh | 0.041224 | 0.041224 | 0.041224 | 0.0 | 7.25 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 2.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.08 Other | | 0.04349 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1290524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290524 -407.95525 -407.95525 278.93706 -100.49245 47.780575 889.52306 -407.95525 0 1290549 -407.95802 -407.95802 58.384515 52.346677 37.625848 85.181019 -407.95802 0 Loop time of 0.0702281 on 1 procs for 25 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.95525167 -407.958019546 -407.958019546 Force two-norm initial, final = 0.798578 0.100091 Force max component initial, final = 0.762621 0.0730197 Final line search alpha, max atom move = 8.812e-07 6.4345e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049638 | 0.049638 | 0.049638 | 0.0 | 70.68 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 18.83 Comm | 0.0024364 | 0.0024364 | 0.0024364 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.07 Other | | 0.004882 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 23 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 : 1290549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290549 -407.90348 -407.90348 289.48634 -37.579397 80.463417 825.57499 -407.90348 0 1290583 -407.9064 -407.9064 7.9205229 -8.7306146 -43.211125 75.703308 -407.9064 0 Loop time of 0.0797679 on 1 procs for 34 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.90347982 -407.906398941 -407.906398941 Force two-norm initial, final = 0.741937 0.0841812 Force max component initial, final = 0.707954 0.0649171 Final line search alpha, max atom move = 1.36553e-06 8.8646e-08 Iterations, force evaluations = 34 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053773 | 0.053773 | 0.053773 | 0.0 | 67.41 Neigh | 0.017803 | 0.017803 | 0.017803 | 0.0 | 22.32 Comm | 0.0028994 | 0.0028994 | 0.0028994 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.07 Other | | 0.00524 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1290583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290583 -407.86598 -407.86598 181.1178 -76.53708 -7.6316563 627.52213 -407.86598 0 1290600 -407.86748 -407.86748 -51.07365 -16.017532 -120.32101 -16.88241 -407.86748 0 1290700 -407.86865 -407.86865 47.981885 55.500473 37.141471 51.303712 -407.86865 0 1290800 -407.86871 -407.86871 -0.27100003 -1.5827723 0.31113868 0.45863352 -407.86871 0 1290900 -407.86871 -407.86871 -0.69702323 -0.44329862 -0.8067331 -0.84103797 -407.86871 0 1291000 -407.86871 -407.86871 0.0035980927 -0.041034002 -0.026542463 0.078370743 -407.86871 0 1291100 -407.86871 -407.86871 0.00021871021 0.0004636566 0.00033275256 -0.00014027853 -407.86871 0 1291200 -407.86871 -407.86871 0.0020305148 0.00077398829 0.0034907081 0.0018268479 -407.86871 0 1291300 -407.86871 -407.86871 -5.600197e-07 1.3971832e-05 -1.8517972e-05 2.8660803e-06 -407.86871 0 1291400 -407.86871 -407.86871 3.5617343e-08 5.2238183e-08 2.1956592e-08 3.2657254e-08 -407.86871 0 Loop time of 0.950838 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.865984776 -407.868710075 -407.868710075 Force two-norm initial, final = 0.564394 5.83269e-11 Force max component initial, final = 0.538265 4.48194e-11 Final line search alpha, max atom move = 1 4.48194e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80648 | 0.80648 | 0.80648 | 0.0 | 84.82 Neigh | 0.039845 | 0.039845 | 0.039845 | 0.0 | 4.19 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 2.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.08 Other | | 0.07662 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291400 -407.84296 -407.84296 111.55929 -45.413509 22.61123 357.48015 -407.84296 0 1291412 -407.84338 -407.84338 -88.601263 -183.76179 -61.08369 -20.958306 -407.84338 0 Loop time of 0.045079 on 1 procs for 12 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.842963919 -407.84338022 -407.84338022 Force two-norm initial, final = 0.321292 0.167798 Force max component initial, final = 0.306697 0.157677 Final line search alpha, max atom move = 2.36135e-07 3.7233e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036208 | 0.036208 | 0.036208 | 0.0 | 80.32 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 9.00 Comm | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.003382 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1291412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291412 -407.83003 -407.83003 -29.375922 -206.24844 -49.644226 167.7649 -407.83003 0 1291500 -407.83038 -407.83038 -6.1672098 -7.2104682 1.4920129 -12.783174 -407.83038 0 1291600 -407.83039 -407.83039 0.49620538 -1.8401941 0.48851421 2.840296 -407.83039 0 1291700 -407.83039 -407.83039 0.010067742 0.026243995 0.014154983 -0.010195753 -407.83039 0 1291800 -407.83039 -407.83039 -0.0030130049 0.00130799 -0.0024089719 -0.0079380329 -407.83039 0 1291900 -407.83039 -407.83039 -1.3216949e-05 -0.00017522899 -0.00011366724 0.00024924539 -407.83039 0 1292000 -407.83039 -407.83039 -3.9547145e-06 3.4097488e-05 4.6495968e-05 -9.24576e-05 -407.83039 0 1292100 -407.83039 -407.83039 -1.891493e-08 -7.8811049e-08 1.0545898e-07 -8.3392717e-08 -407.83039 0 1292185 -407.83039 -407.83039 2.5409151e-08 3.4652854e-08 2.0722539e-08 2.0852058e-08 -407.83039 0 Loop time of 0.905735 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.830025047 -407.830387916 -407.830387916 Force two-norm initial, final = 0.236914 4.85913e-11 Force max component initial, final = 0.17698 2.97388e-11 Final line search alpha, max atom move = 1 2.97388e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78278 | 0.78278 | 0.78278 | 0.0 | 86.43 Neigh | 0.021872 | 0.021872 | 0.021872 | 0.0 | 2.41 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 2.78 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07497 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292185 -407.83051 -407.83051 -0.50591516 0.93334904 -0.80492532 -1.6461692 -407.83051 0 1292200 -407.83051 -407.83051 -0.070554302 -0.15811546 0.036591412 -0.09013886 -407.83051 0 1292300 -407.83051 -407.83051 -0.006147523 -0.0040681992 -0.015129682 0.00075531212 -407.83051 0 1292400 -407.83051 -407.83051 -0.00049873384 -0.0021329844 -0.0010987996 0.0017355825 -407.83051 0 1292500 -407.83051 -407.83051 -1.5320759e-06 -1.2964994e-05 -2.6027426e-05 3.4396192e-05 -407.83051 0 1292600 -407.83051 -407.83051 2.568998e-07 5.1662445e-07 5.7459702e-07 -3.2052208e-07 -407.83051 0 1292659 -407.83051 -407.83051 1.6653581e-08 9.1565248e-09 1.5321365e-08 2.5482855e-08 -407.83051 0 Loop time of 0.507073 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.830505729 -407.83050574 -407.83050574 Force two-norm initial, final = 0.00180568 2.87999e-11 Force max component initial, final = 0.00141258 2.18668e-11 Final line search alpha, max atom move = 1 2.18668e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45041 | 0.45041 | 0.45041 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 2.70 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.04243 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1292659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292659 -407.84313 -407.84313 -55.331658 23.495392 -12.56399 -176.92638 -407.84313 0 1292700 -407.84326 -407.84326 -8.9336418 -13.859535 -13.078053 0.13666181 -407.84326 0 1292800 -407.84326 -407.84326 -0.97156354 -1.9496553 -0.53752413 -0.42751118 -407.84326 0 1292900 -407.84326 -407.84326 0.11749219 0.6452493 -0.49368821 0.20091548 -407.84326 0 1293000 -407.84326 -407.84326 -0.22343013 -0.037580439 -0.37479802 -0.25791192 -407.84326 0 1293100 -407.84326 -407.84326 0.00044035329 0.010806849 -0.0074188732 -0.0020669157 -407.84326 0 1293200 -407.84326 -407.84326 4.7509648e-05 6.1651845e-05 7.7455332e-05 3.4217679e-06 -407.84326 0 1293209 -407.84326 -407.84326 -1.4664067e-05 0.00013295219 3.9977649e-05 -0.00021692204 -407.84326 0 Loop time of 0.644812 on 1 procs for 550 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 = -407.84313274 -407.843263701 -407.843263701 Force two-norm initial, final = 0.159167 2.23782e-07 Force max component initial, final = 0.15182 1.86143e-07 Final line search alpha, max atom move = 1 1.86143e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55647 | 0.55647 | 0.55647 | 0.0 | 86.30 Neigh | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.36 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 2.79 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.09 Other | | 0.05448 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293209 -407.86819 -407.86819 -108.95705 44.763209 -23.653569 -347.9808 -407.86819 0 1293300 -407.86928 -407.86928 -2.4118126 8.5934281 -7.6086949 -8.220171 -407.86928 0 1293400 -407.86929 -407.86929 -0.38942893 -0.27959949 -0.75049324 -0.13819407 -407.86929 0 1293500 -407.86929 -407.86929 -0.12724255 0.15813402 -0.41565145 -0.12421022 -407.86929 0 1293600 -407.86929 -407.86929 0.03449569 -0.12625074 0.043035431 0.18670237 -407.86929 0 1293700 -407.86929 -407.86929 -0.0038068652 -0.0022632399 -0.0038961295 -0.0052612262 -407.86929 0 1293800 -407.86929 -407.86929 7.9276529e-08 6.460945e-06 -4.9516967e-06 -1.2714187e-06 -407.86929 0 1293900 -407.86929 -407.86929 5.4125281e-07 4.8693237e-07 5.6747788e-07 5.6934818e-07 -407.86929 0 1294000 -407.86929 -407.86929 -3.6081629e-09 -4.4250596e-09 -6.5823773e-09 1.8294815e-10 -407.86929 0 1294019 -407.86929 -407.86929 8.5439465e-09 7.7227982e-09 8.586134e-09 9.3229074e-09 -407.86929 0 Loop time of 0.936888 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.868186703 -407.869286827 -407.869286827 Force two-norm initial, final = 0.31286 1.35613e-11 Force max component initial, final = 0.298583 7.99969e-12 Final line search alpha, max atom move = 1 7.99969e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81404 | 0.81404 | 0.81404 | 0.0 | 86.89 Neigh | 0.01772 | 0.01772 | 0.01772 | 0.0 | 1.89 Comm | 0.025892 | 0.025892 | 0.025892 | 0.0 | 2.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.08 Other | | 0.07829 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1294019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294019 -407.90636 -407.90636 -161.18314 64.094197 -33.507982 -514.13563 -407.90636 0 1294100 -407.90788 -407.90788 1.8489669 -4.8054209 7.057104 3.2952176 -407.90788 0 1294200 -407.90788 -407.90788 0.50868053 0.51913103 0.53873279 0.46817778 -407.90788 0 1294300 -407.90788 -407.90788 0.40427872 1.0148013 -0.18069301 0.37872792 -407.90788 0 1294400 -407.90788 -407.90788 -0.44123298 0.072512989 0.69880996 -2.0950219 -407.90788 0 1294500 -407.90788 -407.90788 -0.018102332 -0.082416796 0.010648631 0.017461169 -407.90788 0 1294545 -407.90788 -407.90788 0.0011368164 0.0057252297 0.001061318 -0.0033760984 -407.90788 0 Loop time of 0.623092 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.906356333 -407.907882379 -407.907882379 Force two-norm initial, final = 0.461999 1.21341e-05 Force max component initial, final = 0.441096 4.91068e-06 Final line search alpha, max atom move = 1 4.91068e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53107 | 0.53107 | 0.53107 | 0.0 | 85.23 Neigh | 0.021951 | 0.021951 | 0.021951 | 0.0 | 3.52 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 2.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.08 Other | | 0.05177 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1294545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294545 -407.95732 -407.95732 -213.9465 76.193578 -41.79498 -676.23811 -407.95732 0 1294600 -407.95925 -407.95925 0.036583422 36.758958 -35.8937 -0.75550787 -407.95925 0 1294700 -407.9593 -407.9593 6.8008662 10.581811 0.67439443 9.1463937 -407.9593 0 1294800 -407.9593 -407.9593 -0.02456527 -0.20140862 -0.052445598 0.18015841 -407.9593 0 1294900 -407.9593 -407.9593 -0.054170031 -0.053422186 -0.054905048 -0.05418286 -407.9593 0 1295000 -407.9593 -407.9593 1.0249146e-05 -0.00043292838 -0.00038211132 0.00084578714 -407.9593 0 1295100 -407.9593 -407.9593 1.4671629e-05 2.8267613e-05 4.2129052e-06 1.1534367e-05 -407.9593 0 1295169 -407.9593 -407.9593 -1.341898e-07 1.6799528e-07 -4.9942431e-07 -7.1140374e-08 -407.9593 0 Loop time of 0.714187 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.957315894 -407.959300068 -407.959300068 Force two-norm initial, final = 0.606724 5.21544e-10 Force max component initial, final = 0.580064 4.2831e-10 Final line search alpha, max atom move = 1 4.2831e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60926 | 0.60926 | 0.60926 | 0.0 | 85.31 Neigh | 0.025479 | 0.025479 | 0.025479 | 0.0 | 3.57 Comm | 0.020413 | 0.020413 | 0.020413 | 0.0 | 2.86 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.08 Other | | 0.05834 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295169 -408.02018 -408.02018 -260.06196 88.532766 -46.739926 -821.97873 -408.02018 0 1295200 -408.02295 -408.02295 -133.03231 -52.046167 -216.82895 -130.22182 -408.02295 0 1295300 -408.02317 -408.02317 -1.5171354 -0.87456491 -2.3141043 -1.362737 -408.02317 0 1295400 -408.02318 -408.02318 -0.86223506 -1.6668776 -1.4682732 0.54844564 -408.02318 0 1295500 -408.02318 -408.02318 -1.4024372 -1.0805905 0.42102695 -3.5477481 -408.02318 0 1295600 -408.02318 -408.02318 -0.008927492 -0.00049225726 -0.008583167 -0.017707052 -408.02318 0 1295700 -408.02318 -408.02318 -0.0056660038 -0.0047631373 -0.0056896575 -0.0065452167 -408.02318 0 1295800 -408.02318 -408.02318 -0.00033387197 -0.00024528851 -0.00072085817 -3.5469237e-05 -408.02318 0 1295900 -408.02318 -408.02318 1.1121028e-05 -3.5630058e-06 -4.854623e-06 4.1780714e-05 -408.02318 0 1296000 -408.02318 -408.02318 -1.5747877e-08 -3.6418144e-08 -1.1664127e-09 -9.6590733e-09 -408.02318 0 1296010 -408.02318 -408.02318 -1.4246772e-08 -2.6573731e-08 3.625834e-09 -1.9792419e-08 -408.02318 0 Loop time of 0.930771 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.020184745 -408.023175577 -408.023175577 Force two-norm initial, final = 0.737309 2.94071e-11 Force max component initial, final = 0.70491 2.27799e-11 Final line search alpha, max atom move = 1 2.27799e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80015 | 0.80015 | 0.80015 | 0.0 | 85.97 Neigh | 0.02889 | 0.02889 | 0.02889 | 0.0 | 3.10 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 2.79 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.0748 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1296010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296010 -408.09512 -408.09512 -303.04652 94.316588 -48.014581 -955.44156 -408.09512 0 1296100 -408.09939 -408.09939 -9.6288109 -6.2641703 -12.489927 -10.132336 -408.09939 0 1296200 -408.09942 -408.09942 -0.075326048 0.36156855 -0.1617473 -0.42579939 -408.09942 0 1296300 -408.09942 -408.09942 -0.36773618 -0.30904152 -0.59534511 -0.1988219 -408.09942 0 1296371 -408.09942 -408.09942 0.00044894998 -0.00097136687 -0.00046770925 0.0027859261 -408.09942 0 Loop time of 0.418018 on 1 procs for 361 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 = -408.095117342 -408.099424524 -408.099424524 Force two-norm initial, final = 0.856368 3.70045e-06 Force max component initial, final = 0.819131 2.3887e-06 Final line search alpha, max atom move = 1 2.3887e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34408 | 0.34408 | 0.34408 | 0.0 | 82.31 Neigh | 0.030285 | 0.030285 | 0.030285 | 0.0 | 7.24 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.89 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.08 Other | | 0.03117 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1296371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296371 -408.18121 -408.18121 -338.60553 95.785402 -43.925671 -1067.6763 -408.18121 0 1296400 -408.18609 -408.18609 -26.360759 -27.461924 -53.938998 2.3186433 -408.18609 0 1296500 -408.18644 -408.18644 -0.30557149 1.2398888 -4.5278375 2.3712342 -408.18644 0 1296600 -408.18644 -408.18644 1.7355543 0.29361302 3.1473009 1.7657488 -408.18644 0 1296700 -408.18644 -408.18644 1.1710754 2.2160867 -0.28099193 1.5781314 -408.18644 0 1296800 -408.18644 -408.18644 0.65274266 -0.068551175 1.0040532 1.022726 -408.18644 0 1296900 -408.18644 -408.18644 -0.093427844 -0.10710614 -0.088282526 -0.084894869 -408.18644 0 1297000 -408.18644 -408.18644 -0.045388905 -0.028761875 -0.07449258 -0.032912261 -408.18644 0 1297034 -408.18644 -408.18644 -0.0023875418 0.011529099 -0.015173371 -0.0035183533 -408.18644 0 Loop time of 0.769577 on 1 procs for 663 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.181212781 -408.186441598 -408.186441598 Force two-norm initial, final = 0.956336 4.14365e-05 Force max component initial, final = 0.915054 1.30004e-05 Final line search alpha, max atom move = 1 1.30004e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64659 | 0.64659 | 0.64659 | 0.0 | 84.02 Neigh | 0.040404 | 0.040404 | 0.040404 | 0.0 | 5.25 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 2.82 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.08 Other | | 0.06015 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1297034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297034 -408.27652 -408.27652 -366.28688 84.727231 -32.560156 -1151.0277 -408.27652 0 1297100 -408.28251 -408.28251 27.96612 31.126397 88.329959 -35.557996 -408.28251 0 1297200 -408.28271 -408.28271 -12.032951 -8.538828 -8.4148824 -19.145144 -408.28271 0 1297300 -408.28272 -408.28272 -0.25666104 -0.33135392 -0.1006799 -0.3379493 -408.28272 0 1297400 -408.28272 -408.28272 -0.0004055179 -0.0024991192 0.018513922 -0.017231357 -408.28272 0 1297467 -408.28272 -408.28272 0.0001276201 0.00069225277 -0.00027686692 -3.2525558e-05 -408.28272 0 Loop time of 0.525988 on 1 procs for 433 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.27652186 -408.282716553 -408.282716553 Force two-norm initial, final = 1.02996 7.44976e-07 Force max component initial, final = 0.986139 5.92745e-07 Final line search alpha, max atom move = 1 5.92745e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42219 | 0.42219 | 0.42219 | 0.0 | 80.27 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 9.10 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.00 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.08 Other | | 0.03966 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297467 -408.37844 -408.37844 -381.81883 61.365961 -11.955781 -1194.8667 -408.37844 0 1297500 -408.38468 -408.38468 -14.829533 -37.440077 55.52505 -62.573574 -408.38468 0 1297600 -408.38522 -408.38522 3.1418717 18.216334 2.8958673 -11.686586 -408.38522 0 1297700 -408.38524 -408.38524 7.2289461 8.1326199 5.1772882 8.3769301 -408.38524 0 1297800 -408.38524 -408.38524 0.72293613 0.29624388 0.4871968 1.3853677 -408.38524 0 1297900 -408.38524 -408.38524 0.052577572 0.21730335 0.0062096155 -0.065780246 -408.38524 0 1298000 -408.38524 -408.38524 0.022548352 0.057265662 0.018353425 -0.0079740309 -408.38524 0 1298100 -408.38524 -408.38524 0.00048184454 0.15660644 -0.045355674 -0.10980523 -408.38524 0 1298200 -408.38524 -408.38524 0.011564018 0.073143808 -0.028591892 -0.0098598624 -408.38524 0 1298300 -408.38524 -408.38524 -5.1059206e-05 -4.7200322e-05 -5.7481465e-05 -4.8495832e-05 -408.38524 0 1298339 -408.38524 -408.38524 3.9643201e-07 7.6223586e-05 1.6436283e-05 -9.1470573e-05 -408.38524 0 Loop time of 1.04193 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.378437762 -408.385240855 -408.385240855 Force two-norm initial, final = 1.06824 1.03385e-07 Force max component initial, final = 1.02332 7.8353e-08 Final line search alpha, max atom move = 1 7.8353e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86735 | 0.86735 | 0.86735 | 0.0 | 83.25 Neigh | 0.060295 | 0.060295 | 0.060295 | 0.0 | 5.79 Comm | 0.030364 | 0.030364 | 0.030364 | 0.0 | 2.91 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.08 Other | | 0.08286 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 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 : 1298339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298339 -408.48274 -408.48274 -381.34033 23.664865 19.789392 -1187.4752 -408.48274 0 1298400 -408.48959 -408.48959 -6.4964719 -45.662249 15.56803 10.604804 -408.48959 0 1298402 -408.48979 -408.48979 76.676359 55.886707 77.816108 96.326263 -408.48979 0 Loop time of 0.105722 on 1 procs for 63 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.482740064 -408.489785895 -408.489785895 Force two-norm initial, final = 1.06149 0.116724 Force max component initial, final = 1.01661 0.0824824 Final line search alpha, max atom move = 6.11636e-07 5.04492e-08 Iterations, force evaluations = 63 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078935 | 0.078935 | 0.078935 | 0.0 | 74.66 Neigh | 0.015851 | 0.015851 | 0.015851 | 0.0 | 14.99 Comm | 0.0034494 | 0.0034494 | 0.0034494 | 0.0 | 3.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.07 Other | | 0.007393 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1298402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298402 -408.58314 -408.58314 -281.62615 26.80519 140.92238 -1012.606 -408.58314 0 1298434 -408.58956 -408.58956 142.56326 -27.475485 -112.63786 567.80312 -408.58956 0 Loop time of 0.0766029 on 1 procs for 32 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.583136036 -408.589557995 -408.589557995 Force two-norm initial, final = 0.922769 0.497514 Force max component initial, final = 0.866544 0.486131 Final line search alpha, max atom move = 3.02923e-08 1.4726e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051683 | 0.051683 | 0.051683 | 0.0 | 67.47 Neigh | 0.017104 | 0.017104 | 0.017104 | 0.0 | 22.33 Comm | 0.0028305 | 0.0028305 | 0.0028305 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.06 Other | | 0.004938 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1298434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298434 -408.67327 -408.67327 -172.69328 -122.44729 3.2709498 -398.90349 -408.67327 0 1298491 -408.67933 -408.67933 53.981773 -141.42687 146.01229 157.35989 -408.67933 0 Loop time of 0.113703 on 1 procs for 57 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.673270742 -408.679328603 -408.679328603 Force two-norm initial, final = 0.43593 0.226935 Force max component initial, final = 0.341239 0.13462 Final line search alpha, max atom move = 1.27542e-07 1.71697e-08 Iterations, force evaluations = 57 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081386 | 0.081386 | 0.081386 | 0.0 | 71.58 Neigh | 0.020551 | 0.020551 | 0.020551 | 0.0 | 18.07 Comm | 0.0038762 | 0.0038762 | 0.0038762 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.07 Other | | 0.007811 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1298491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298491 -408.7466 -408.7466 -195.04813 -310.39804 329.00631 -603.75266 -408.7466 0 1298500 -408.74908 -408.74908 116.57757 443.21484 -238.99147 145.50933 -408.74908 0 1298540 -408.75083 -408.75083 -20.513408 0.36023367 -7.1484979 -54.751959 -408.75083 0 Loop time of 0.0997279 on 1 procs for 49 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.746601284 -408.750833907 -408.750833907 Force two-norm initial, final = 0.676414 0.0670962 Force max component initial, final = 0.516368 0.0468337 Final line search alpha, max atom move = 2.44259e-06 1.14396e-07 Iterations, force evaluations = 49 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06755 | 0.06755 | 0.06755 | 0.0 | 67.73 Neigh | 0.022012 | 0.022012 | 0.022012 | 0.0 | 22.07 Comm | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 3.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.08 Other | | 0.006483 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1298540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298540 -408.7966 -408.7966 -185.86987 -237.98585 245.04734 -564.67109 -408.7966 0 1298583 -408.79853 -408.79853 28.58788 36.024939 36.933081 12.805619 -408.79853 0 Loop time of 0.076834 on 1 procs for 43 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.796598247 -408.79853003 -408.79853003 Force two-norm initial, final = 0.583077 0.0585573 Force max component initial, final = 0.48287 0.0315698 Final line search alpha, max atom move = 2.25636e-06 7.12329e-08 Iterations, force evaluations = 43 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052971 | 0.052971 | 0.052971 | 0.0 | 68.94 Neigh | 0.016154 | 0.016154 | 0.016154 | 0.0 | 21.02 Comm | 0.0026906 | 0.0026906 | 0.0026906 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.07 Other | | 0.004964 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1298583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298583 -408.82101 -408.82101 -53.646173 -267.55639 341.37194 -234.75407 -408.82101 0 1298600 -408.8214 -408.8214 -27.166148 -71.084206 -7.1160182 -3.2982196 -408.8214 0 1298700 -408.82177 -408.82177 19.482918 3.7280592 29.397867 25.322827 -408.82177 0 1298800 -408.82178 -408.82178 -1.2502734 3.0144085 -1.7357145 -5.0295141 -408.82178 0 1298900 -408.82179 -408.82179 -0.1104043 -0.5770112 -0.84219722 1.0879955 -408.82179 0 1299000 -408.82179 -408.82179 0.32908732 -0.094684794 -0.42970337 1.5116501 -408.82179 0 1299100 -408.82179 -408.82179 -0.013422119 -0.016948181 -0.012658114 -0.010660063 -408.82179 0 1299200 -408.82179 -408.82179 -1.9449952e-05 -7.7050126e-05 -4.3150918e-05 6.185119e-05 -408.82179 0 1299300 -408.82179 -408.82179 2.523715e-07 1.2193311e-06 -5.0293559e-07 4.0718978e-08 -408.82179 0 1299400 -408.82179 -408.82179 -5.0793714e-08 -3.7130354e-08 -8.0666043e-08 -3.4584745e-08 -408.82179 0 1299459 -408.82179 -408.82179 -3.748176e-09 -1.4386937e-08 -2.9558058e-09 6.098215e-09 -408.82179 0 Loop time of 1.00294 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.821005852 -408.821787384 -408.821787384 Force two-norm initial, final = 0.42556 1.36518e-11 Force max component initial, final = 0.291871 1.23029e-11 Final line search alpha, max atom move = 1 1.23029e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84988 | 0.84988 | 0.84988 | 0.0 | 84.74 Neigh | 0.044105 | 0.044105 | 0.044105 | 0.0 | 4.40 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.08 Other | | 0.0796 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1299459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299459 -408.82171 -408.82171 -1.5384959 -356.38199 348.2607 3.5058007 -408.82171 0 1299500 -408.8218 -408.8218 0.0012087732 -0.0091164807 0.0078983064 0.004844494 -408.8218 0 1299573 -408.8218 -408.8218 -0.011839876 -0.016087025 -0.019350642 -8.1962081e-05 -408.8218 0 Loop time of 0.126558 on 1 procs for 114 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 = -408.821706466 -408.821799556 -408.821799556 Force two-norm initial, final = 0.426032 2.1599e-05 Force max component initial, final = 0.304692 1.65389e-05 Final line search alpha, max atom move = 1 1.65389e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11205 | 0.11205 | 0.11205 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 2.79 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.09 Other | | 0.01085 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1299573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299573 -408.80232 -408.80232 70.286414 -373.07153 369.5467 214.38407 -408.80232 0 1299600 -408.80262 -408.80262 9.3017205 20.870958 43.228708 -36.194504 -408.80262 0 1299700 -408.80264 -408.80264 -0.18340297 1.9423977 -0.76379458 -1.728812 -408.80264 0 1299800 -408.80264 -408.80264 0.37858903 0.70800158 -0.2865025 0.71426801 -408.80264 0 1299900 -408.80264 -408.80264 0.030560102 0.011094321 0.0421514 0.038434587 -408.80264 0 1299980 -408.80264 -408.80264 2.0855061e-05 8.3030115e-05 8.5869091e-05 -0.00010633402 -408.80264 0 Loop time of 0.477115 on 1 procs for 407 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 = -408.802315612 -408.802639234 -408.802639234 Force two-norm initial, final = 0.488431 2.96859e-07 Force max component initial, final = 0.318961 9.09059e-08 Final line search alpha, max atom move = 1 9.09059e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40988 | 0.40988 | 0.40988 | 0.0 | 85.91 Neigh | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.23 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 2.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.0383 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1299980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299980 -408.82345 -408.82345 -75.731447 -19.832003 22.203304 -229.56564 -408.82345 0 1300000 -408.82369 -408.82369 -37.021841 -17.778103 -25.581617 -67.705802 -408.82369 0 1300100 -408.82372 -408.82372 2.2852126 3.7732675 1.8621872 1.2201831 -408.82372 0 1300200 -408.82372 -408.82372 -0.31700039 0.28314951 -0.057547583 -1.1766031 -408.82372 0 1300300 -408.82372 -408.82372 -0.013061629 -0.068683453 0.036462914 -0.0069643469 -408.82372 0 1300312 -408.82372 -408.82372 -0.01232141 0.04227045 0.019952712 -0.099187393 -408.82372 0 Loop time of 0.377165 on 1 procs for 332 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.823451586 -408.823716957 -408.823716957 Force two-norm initial, final = 0.20751 0.000114802 Force max component initial, final = 0.196279 8.48108e-05 Final line search alpha, max atom move = 1 8.48108e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 85.90 Neigh | 0.011739 | 0.011739 | 0.011739 | 0.0 | 3.11 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 2.79 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.08 Other | | 0.03052 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1300312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300312 -408.7944 -408.7944 106.78317 -377.45589 376.19162 321.61379 -408.7944 0 1300400 -408.795 -408.795 -0.68714123 -1.8148144 -2.4772546 2.2306453 -408.795 0 1300500 -408.795 -408.795 -0.19352009 -0.15882392 -0.011268861 -0.41046748 -408.795 0 1300600 -408.795 -408.795 -0.31136265 -0.21465263 -0.15818618 -0.56124915 -408.795 0 1300700 -408.795 -408.795 0.060525308 0.0692203 0.06204766 0.050307965 -408.795 0 1300800 -408.795 -408.795 0.0047661541 -0.0020266667 -0.0032148108 0.01953994 -408.795 0 1300900 -408.795 -408.795 0.0024879113 0.001128668 0.0014352801 0.0048997859 -408.795 0 1301000 -408.795 -408.795 4.7184978e-05 5.8143162e-05 7.3573178e-05 9.8385938e-06 -408.795 0 1301094 -408.795 -408.795 6.030774e-09 7.683729e-08 -6.6855363e-08 8.1103953e-09 -408.795 0 Loop time of 0.879321 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.794404166 -408.794999647 -408.794999647 Force two-norm initial, final = 0.539309 9.0883e-11 Force max component initial, final = 0.322707 6.57204e-11 Final line search alpha, max atom move = 1 6.57204e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76758 | 0.76758 | 0.76758 | 0.0 | 87.29 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 1.79 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 2.70 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07134 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301094 -408.75961 -408.75961 128.32619 -347.5812 346.39286 386.1669 -408.75961 0 1301100 -408.75994 -408.75994 53.260542 -35.963075 46.457516 149.28719 -408.75994 0 1301107 -408.76013 -408.76013 -5.4288171 88.357527 45.639106 -150.28308 -408.76013 0 Loop time of 0.0458319 on 1 procs for 13 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.759606742 -408.76013465 -408.76013465 Force two-norm initial, final = 0.544633 0.161122 Force max component initial, final = 0.33018 0.12847 Final line search alpha, max atom move = 4.13353e-07 5.31033e-08 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036536 | 0.036536 | 0.036536 | 0.0 | 79.72 Neigh | 0.0043869 | 0.0043869 | 0.0043869 | 0.0 | 9.57 Comm | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 3.03 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.00347 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 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 : 1301107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301107 -408.7222 -408.7222 135.40684 -215.53119 355.29766 266.45406 -408.7222 0 1301200 -408.72411 -408.72411 -11.581353 -24.13921 -16.231581 5.6267325 -408.72411 0 1301300 -408.72414 -408.72414 0.82132931 0.8676577 0.6030846 0.99324563 -408.72414 0 1301400 -408.72414 -408.72414 -0.014301729 -0.040393676 0.062968649 -0.065480161 -408.72414 0 1301500 -408.72414 -408.72414 -9.6679825e-05 0.0014859508 0.00013901538 -0.0019150056 -408.72414 0 1301600 -408.72414 -408.72414 1.293813e-07 -5.3811388e-09 3.6805956e-08 3.5671908e-07 -408.72414 0 1301700 -408.72414 -408.72414 1.6614079e-09 1.0474152e-08 5.4818719e-10 -6.0381158e-09 -408.72414 0 1301741 -408.72414 -408.72414 -5.4796291e-09 -4.9446703e-09 -8.4135221e-09 -3.0806949e-09 -408.72414 0 Loop time of 0.744906 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.722202182 -408.724135937 -408.724135937 Force two-norm initial, final = 0.450656 9.09947e-12 Force max component initial, final = 0.303815 7.19387e-12 Final line search alpha, max atom move = 1 7.19387e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63733 | 0.63733 | 0.63733 | 0.0 | 85.56 Neigh | 0.027475 | 0.027475 | 0.027475 | 0.0 | 3.69 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 2.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.09 Other | | 0.05896 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 51 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 : 1301741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301741 -408.69144 -408.69144 122.35783 -235.08624 244.05428 358.10546 -408.69144 0 1301763 -408.69198 -408.69198 -83.247499 -110.54489 -104.66664 -34.530967 -408.69198 0 Loop time of 0.0632761 on 1 procs for 22 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.691440665 -408.691975419 -408.691975419 Force two-norm initial, final = 0.432993 0.135124 Force max component initial, final = 0.306247 0.0945671 Final line search alpha, max atom move = 3.94708e-07 3.73264e-08 Iterations, force evaluations = 22 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044915 | 0.044915 | 0.044915 | 0.0 | 70.98 Neigh | 0.012165 | 0.012165 | 0.012165 | 0.0 | 19.23 Comm | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.06 Other | | 0.00399 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1301763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301763 -408.66622 -408.66622 14.633451 -283.65131 74.697773 252.85389 -408.66622 0 1301800 -408.66683 -408.66683 13.783628 12.322893 12.565553 16.462438 -408.66683 0 1301900 -408.66691 -408.66691 2.4801886 -0.99090469 13.1175 -4.6860292 -408.66691 0 1302000 -408.66691 -408.66691 -1.3532913 0.065817274 -3.6360354 -0.4896557 -408.66691 0 1302100 -408.66691 -408.66691 -0.66763256 -0.99131091 -0.0535365 -0.95805028 -408.66691 0 1302200 -408.66691 -408.66691 0.90954338 0.83960844 0.80449227 1.0845294 -408.66691 0 1302300 -408.66691 -408.66691 -0.070154098 -0.042895137 -0.085190376 -0.082376782 -408.66691 0 1302400 -408.66691 -408.66691 0.0041203339 0.054809054 0.020474599 -0.062922652 -408.66691 0 1302403 -408.66691 -408.66691 -0.067124755 -0.12550984 0.026116977 -0.1019814 -408.66691 0 Loop time of 0.758972 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.666218902 -408.666914583 -408.666914583 Force two-norm initial, final = 0.339467 0.000146628 Force max component initial, final = 0.242611 0.00010737 Final line search alpha, max atom move = 1 0.00010737 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64967 | 0.64967 | 0.64967 | 0.0 | 85.60 Neigh | 0.026892 | 0.026892 | 0.026892 | 0.0 | 3.54 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 2.75 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.08 Other | | 0.06078 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302403 -408.65097 -408.65097 61.293505 -102.39111 107.59989 178.67173 -408.65097 0 1302500 -408.65113 -408.65113 1.3610583 1.0445924 1.7468166 1.2917661 -408.65113 0 1302600 -408.65113 -408.65113 0.32569746 0.3568356 0.049118901 0.57113788 -408.65113 0 1302700 -408.65113 -408.65113 0.29761378 0.074588789 0.24464358 0.57360898 -408.65113 0 1302800 -408.65113 -408.65113 -0.029655213 0.0791579 -0.15977287 -0.0083506701 -408.65113 0 1302900 -408.65113 -408.65113 -4.4448069e-05 -0.0001705646 -7.4348086e-05 0.00011156848 -408.65113 0 1302997 -408.65113 -408.65113 2.2423882e-07 1.5624758e-06 -7.1684053e-07 -1.7291883e-07 -408.65113 0 Loop time of 0.68721 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.650973918 -408.651129651 -408.651129651 Force two-norm initial, final = 0.204432 1.55719e-09 Force max component initial, final = 0.152823 1.33661e-09 Final line search alpha, max atom move = 1 1.33661e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5979 | 0.5979 | 0.5979 | 0.0 | 87.00 Neigh | 0.014814 | 0.014814 | 0.014814 | 0.0 | 2.16 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.68 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05539 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1302997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302997 -408.64634 -408.64634 18.041721 -36.183046 35.346333 54.961877 -408.64634 0 1303000 -408.64635 -408.64635 14.440269 6.7991661 3.6419282 32.879714 -408.64635 0 1303100 -408.64636 -408.64636 0.29554182 0.18339176 0.56828744 0.13494625 -408.64636 0 1303200 -408.64636 -408.64636 0.00053097783 -0.0091807978 0.0097054326 0.0010682987 -408.64636 0 1303300 -408.64636 -408.64636 0.00022186132 -0.0031361012 -7.5424371e-05 0.0038771095 -408.64636 0 1303400 -408.64636 -408.64636 -0.00011300054 -0.00011302881 -0.00011353233 -0.00011244048 -408.64636 0 1303500 -408.64636 -408.64636 -1.0600944e-08 1.3871233e-09 -2.6471396e-08 -6.7185592e-09 -408.64636 0 1303600 -408.64636 -408.64636 -3.2350113e-09 -1.953595e-09 5.3564708e-10 -8.2870861e-09 -408.64636 0 1303614 -408.64636 -408.64636 -2.9735393e-09 -1.2310271e-08 -1.9883074e-09 5.3779604e-09 -408.64636 0 Loop time of 0.699157 on 1 procs for 617 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 = -408.646343119 -408.646359071 -408.646359071 Force two-norm initial, final = 0.0657472 1.18492e-11 Force max component initial, final = 0.0470128 1.05303e-11 Final line search alpha, max atom move = 1 1.05303e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62053 | 0.62053 | 0.62053 | 0.0 | 88.75 Neigh | 0.0027823 | 0.0027823 | 0.0027823 | 0.0 | 0.40 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.08 Other | | 0.05694 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 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 : 1303614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303614 -408.65224 -408.65224 -21.918985 37.692043 -36.713049 -66.735949 -408.65224 0 1303700 -408.65226 -408.65226 -0.47822301 1.2663695 -4.4808619 1.7798233 -408.65226 0 1303800 -408.65226 -408.65226 -0.010650894 -0.041746457 0.019326887 -0.0095331121 -408.65226 0 1303900 -408.65226 -408.65226 -0.0038350573 -0.0039560319 -0.0040812765 -0.0034678634 -408.65226 0 1304000 -408.65226 -408.65226 -3.5003264e-05 -2.5469661e-05 -1.1382373e-05 -6.8157757e-05 -408.65226 0 1304100 -408.65226 -408.65226 -2.9896173e-08 -4.2122593e-08 -1.9097058e-08 -2.8468867e-08 -408.65226 0 1304168 -408.65226 -408.65226 -6.1811257e-09 -5.8771472e-09 -3.1757527e-09 -9.4904772e-09 -408.65226 0 Loop time of 0.630007 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.652240351 -408.652261329 -408.652261329 Force two-norm initial, final = 0.0747194 1.00329e-11 Force max component initial, final = 0.0570848 8.11812e-12 Final line search alpha, max atom move = 1 8.11812e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 87.65 Neigh | 0.009845 | 0.009845 | 0.009845 | 0.0 | 1.56 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 2.66 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.05063 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 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 : 1304168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304168 -408.66859 -408.66859 -61.809083 106.19601 -107.12343 -184.49983 -408.66859 0 1304200 -408.66874 -408.66874 -5.211983 -23.019514 2.7946286 4.5889368 -408.66874 0 1304300 -408.66875 -408.66875 0.37172614 -0.56260456 2.1975666 -0.51978366 -408.66875 0 1304400 -408.66875 -408.66875 -0.92868527 -1.2320089 -0.78817206 -0.76587487 -408.66875 0 1304500 -408.66875 -408.66875 0.30060359 0.37991607 0.28400297 0.23789173 -408.66875 0 1304600 -408.66875 -408.66875 0.0003878425 -0.00087121577 0.00062416439 0.0014105789 -408.66875 0 1304700 -408.66875 -408.66875 6.5475178e-05 5.7615173e-05 -9.852968e-05 0.00023734004 -408.66875 0 1304719 -408.66875 -408.66875 -6.1525112e-06 -1.4934407e-06 -1.5505205e-05 -1.4588882e-06 -408.66875 0 Loop time of 0.653267 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.668588143 -408.668753781 -408.668753781 Force two-norm initial, final = 0.209554 1.40531e-08 Force max component initial, final = 0.157815 1.32626e-08 Final line search alpha, max atom move = 1 1.32626e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55633 | 0.55633 | 0.55633 | 0.0 | 85.16 Neigh | 0.026292 | 0.026292 | 0.026292 | 0.0 | 4.02 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 2.75 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.05203 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 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 : 1304719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304719 -408.69416 -408.69416 -96.118276 172.10096 -174.41044 -286.04534 -408.69416 0 1304800 -408.69456 -408.69456 -2.0661404 -8.7555559 3.7051188 -1.1479841 -408.69456 0 1304900 -408.69457 -408.69457 0.93950412 0.96577875 0.71207995 1.1406537 -408.69457 0 1305000 -408.69457 -408.69457 0.19454821 0.072200423 0.52596994 -0.014525739 -408.69457 0 1305100 -408.69457 -408.69457 0.003874693 -0.017704213 0.0097740083 0.019554283 -408.69457 0 1305200 -408.69457 -408.69457 4.9095461e-06 0.0001376858 -0.00013460353 1.1646366e-05 -408.69457 0 1305300 -408.69457 -408.69457 3.0869513e-08 7.8412372e-08 -2.6124363e-08 4.032053e-08 -408.69457 0 1305395 -408.69457 -408.69457 -7.2800275e-09 -8.4340612e-09 -3.0554347e-08 1.7148325e-08 -408.69457 0 Loop time of 0.817162 on 1 procs for 676 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 = -408.694161289 -408.694567551 -408.694567551 Force two-norm initial, final = 0.330937 3.59086e-11 Force max component initial, final = 0.244662 2.61341e-11 Final line search alpha, max atom move = 1 2.61341e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69511 | 0.69511 | 0.69511 | 0.0 | 85.06 Neigh | 0.034041 | 0.034041 | 0.034041 | 0.0 | 4.17 Comm | 0.022517 | 0.022517 | 0.022517 | 0.0 | 2.76 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.08 Other | | 0.06471 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1305395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305395 -408.72701 -408.72701 -122.61711 230.18613 -236.72578 -361.31169 -408.72701 0 1305400 -408.72735 -408.72735 -31.930724 232.06543 152.32938 -480.18698 -408.72735 0 1305500 -408.72767 -408.72767 6.868556 10.966658 -5.7259469 15.364956 -408.72767 0 1305600 -408.72767 -408.72767 0.19091976 1.1558265 -0.52705006 -0.056017167 -408.72767 0 1305700 -408.72767 -408.72767 -0.032940278 0.46346884 -0.87016985 0.30788017 -408.72767 0 1305800 -408.72767 -408.72767 -0.11858742 -0.14257304 -0.10781875 -0.10537047 -408.72767 0 1305900 -408.72767 -408.72767 2.4774843e-05 0.00029786504 0.00012396583 -0.00034750634 -408.72767 0 1306000 -408.72767 -408.72767 9.6409675e-07 4.7275264e-05 1.9915947e-05 -6.4298922e-05 -408.72767 0 1306100 -408.72767 -408.72767 9.061406e-08 7.7840056e-08 9.2890215e-08 1.0111191e-07 -408.72767 0 1306200 -408.72767 -408.72767 -2.1762346e-12 -2.6652913e-10 -9.375057e-10 1.1975061e-09 -408.72767 0 1306236 -408.72767 -408.72767 1.2724984e-09 1.7598091e-09 -1.7040199e-10 2.2280881e-09 -408.72767 0 Loop time of 0.94745 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.727008265 -408.727670619 -408.727670619 Force two-norm initial, final = 0.429522 2.89599e-12 Force max component initial, final = 0.309016 1.90576e-12 Final line search alpha, max atom move = 1 1.90576e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81616 | 0.81616 | 0.81616 | 0.0 | 86.14 Neigh | 0.030883 | 0.030883 | 0.030883 | 0.0 | 3.26 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 2.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.09 Other | | 0.07367 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 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 : 1306236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306236 -408.76342 -408.76342 -133.51653 288.58449 -291.58134 -397.55275 -408.76342 0 1306300 -408.76422 -408.76422 9.4530862 16.01367 8.0757791 4.2698099 -408.76422 0 1306400 -408.76424 -408.76424 -0.095860699 -0.028710417 -0.13789336 -0.12097832 -408.76424 0 1306500 -408.76424 -408.76424 0.066444326 0.14103995 0.086317848 -0.028024822 -408.76424 0 1306600 -408.76424 -408.76424 0.00079250194 0.00071745327 0.0010976047 0.00056244788 -408.76424 0 1306675 -408.76424 -408.76424 1.3617328e-07 2.9358539e-06 -2.2407977e-06 -2.8653626e-07 -408.76424 0 Loop time of 0.534943 on 1 procs for 439 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.763418024 -408.764244257 -408.764244257 Force two-norm initial, final = 0.499993 3.17736e-09 Force max component initial, final = 0.339979 2.50976e-09 Final line search alpha, max atom move = 1 2.50976e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44209 | 0.44209 | 0.44209 | 0.0 | 82.64 Neigh | 0.036541 | 0.036541 | 0.036541 | 0.0 | 6.83 Comm | 0.015434 | 0.015434 | 0.015434 | 0.0 | 2.89 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.0404 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306675 -408.79895 -408.79895 -128.30808 334.14504 -335.58052 -383.48877 -408.79895 0 1306677 -408.79905 -408.79905 196.02025 313.11651 101.32025 173.62401 -408.79905 0 Loop time of 0.022361 on 1 procs for 2 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.798947581 -408.799051192 -408.799051192 Force two-norm initial, final = 0.531202 0.33399 Force max component initial, final = 0.327918 0.267628 Final line search alpha, max atom move = 1.03952e-07 2.78204e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019125 | 0.019125 | 0.019125 | 0.0 | 85.53 Neigh | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 4.21 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.06 Other | | 0.001662 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 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 : 1306677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306677 -408.82614 -408.82614 95.654514 662.65396 -249.45124 -126.23918 -408.82614 0 1306700 -408.82826 -408.82826 -41.561146 -51.350477 -24.810013 -48.522949 -408.82826 0 1306800 -408.82853 -408.82853 0.89314104 0.85347945 0.90686483 0.91907884 -408.82853 0 1306900 -408.82853 -408.82853 -0.036675127 -0.14923302 -0.014152174 0.053359814 -408.82853 0 1307000 -408.82853 -408.82853 -0.0059322019 -0.031707667 0.012226881 0.0016841798 -408.82853 0 1307005 -408.82853 -408.82853 0.07005185 0.054886751 0.098390973 0.056877825 -408.82853 0 Loop time of 0.43634 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.826135346 -408.8285278 -408.8285278 Force two-norm initial, final = 0.641251 0.000113182 Force max component initial, final = 0.5665 8.41427e-05 Final line search alpha, max atom move = 1 8.41427e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3476 | 0.3476 | 0.3476 | 0.0 | 79.66 Neigh | 0.041898 | 0.041898 | 0.041898 | 0.0 | 9.60 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 3.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.08 Other | | 0.03316 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1307005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307005 -408.84348 -408.84348 -54.444766 375.58434 -374.82341 -164.09522 -408.84348 0 1307100 -408.8441 -408.8441 -0.53619884 -1.6362825 0.45941495 -0.43172897 -408.8441 0 1307200 -408.84411 -408.84411 0.9973616 0.38978665 1.1537563 1.4485419 -408.84411 0 1307300 -408.84411 -408.84411 0.15489857 -0.38556473 0.22647254 0.6237879 -408.84411 0 1307360 -408.84411 -408.84411 -0.10340906 -0.084032173 -0.11072364 -0.11547135 -408.84411 0 Loop time of 0.430637 on 1 procs for 355 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 = -408.843481788 -408.844105219 -408.844105219 Force two-norm initial, final = 0.476889 0.000222212 Force max component initial, final = 0.321104 9.8726e-05 Final line search alpha, max atom move = 1 9.8726e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37097 | 0.37097 | 0.37097 | 0.0 | 86.14 Neigh | 0.01288 | 0.01288 | 0.01288 | 0.0 | 2.99 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 2.72 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.08 Other | | 0.03468 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 1307360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307360 -408.83899 -408.83899 19.312334 364.56587 -362.09793 55.469066 -408.83899 0 1307400 -408.8391 -408.8391 2.7215612 2.0400365 0.64012443 5.4845227 -408.8391 0 1307500 -408.8391 -408.8391 0.23716518 -0.26673111 0.51411099 0.46411567 -408.8391 0 1307600 -408.8391 -408.8391 0.03189746 0.061460281 0.010012035 0.024220065 -408.8391 0 1307700 -408.8391 -408.8391 0.0023183568 0.0017554399 0.0010319152 0.0041677154 -408.8391 0 1307764 -408.8391 -408.8391 2.0708056e-05 1.6106699e-05 2.1898478e-05 2.4118991e-05 -408.8391 0 Loop time of 0.445281 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838990746 -408.839103211 -408.839103211 Force two-norm initial, final = 0.442072 1.67106e-07 Force max component initial, final = 0.31167 3.63426e-08 Final line search alpha, max atom move = 1 3.63426e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39344 | 0.39344 | 0.39344 | 0.0 | 88.36 Neigh | 0.0045772 | 0.0045772 | 0.0045772 | 0.0 | 1.03 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 2.61 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.0352 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 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 : 1307764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307764 -408.80919 -408.80919 109.2291 322.789 -320.35564 325.25392 -408.80919 0 1307771 -408.80972 -408.80972 58.551788 96.799955 88.186486 -9.3310772 -408.80972 0 Loop time of 0.034775 on 1 procs for 7 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.8091855 -408.809718343 -408.809718343 Force two-norm initial, final = 0.486038 0.137666 Force max component initial, final = 0.278066 0.0827429 Final line search alpha, max atom move = 5.91823e-07 4.89691e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027688 | 0.027688 | 0.027688 | 0.0 | 79.62 Neigh | 0.0035629 | 0.0035629 | 0.0035629 | 0.0 | 10.25 Comm | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.002464 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 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 : 1307771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307771 -408.75122 -408.75122 270.653 371.48333 -188.64305 629.11872 -408.75122 0 1307800 -408.75494 -408.75494 -14.521436 -29.630933 -25.186026 11.25265 -408.75494 0 1307900 -408.75524 -408.75524 1.2009115 -0.49909273 2.5410979 1.5607292 -408.75524 0 1308000 -408.75524 -408.75524 0.17186856 -1.0829525 -1.6599834 3.2585416 -408.75524 0 1308100 -408.75524 -408.75524 0.28312875 -0.82883344 0.080283735 1.5979359 -408.75524 0 1308200 -408.75524 -408.75524 -0.003733979 -0.0097612821 -0.0031090422 0.0016683871 -408.75524 0 1308224 -408.75524 -408.75524 0.039283374 0.029713156 0.050206535 0.037930431 -408.75524 0 Loop time of 0.535617 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.751224048 -408.755243253 -408.755243253 Force two-norm initial, final = 0.692801 6.39969e-05 Force max component initial, final = 0.537864 4.29413e-05 Final line search alpha, max atom move = 1 4.29413e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44661 | 0.44661 | 0.44661 | 0.0 | 83.38 Neigh | 0.032968 | 0.032968 | 0.032968 | 0.0 | 6.16 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 2.82 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.08 Other | | 0.04038 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1308224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308224 -408.67483 -408.67483 292.54739 186.18724 -207.51787 898.9728 -408.67483 0 1308300 -408.67844 -408.67844 -28.434498 -18.133194 55.764967 -122.93527 -408.67844 0 1308400 -408.67854 -408.67854 -1.3996537 2.5072909 1.4219508 -8.1282028 -408.67854 0 1308500 -408.67854 -408.67854 0.094564352 1.56395 -0.44394137 -0.83631559 -408.67854 0 1308600 -408.67854 -408.67854 -0.18000222 -0.095564189 0.2393961 -0.68383858 -408.67854 0 1308700 -408.67854 -408.67854 0.038759008 0.069395377 0.081965623 -0.035083977 -408.67854 0 1308774 -408.67854 -408.67854 -0.00204962 0.022881888 0.023328766 -0.052359514 -408.67854 0 Loop time of 0.659057 on 1 procs for 550 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 = -408.674826797 -408.678536733 -408.678536733 Force two-norm initial, final = 0.840514 6.0787e-05 Force max component initial, final = 0.768723 4.47637e-05 Final line search alpha, max atom move = 1 4.47637e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55072 | 0.55072 | 0.55072 | 0.0 | 83.56 Neigh | 0.03906 | 0.03906 | 0.03906 | 0.0 | 5.93 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 2.83 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.08 Other | | 0.05002 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 74 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 : 1308774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308774 -408.57926 -408.57926 365.13493 104.65684 -140.28714 1131.0351 -408.57926 0 1308800 -408.58456 -408.58456 -27.173115 -30.254439 15.597895 -66.8628 -408.58456 0 1308900 -408.58492 -408.58492 0.78034251 4.5189291 -0.13569041 -2.0422112 -408.58492 0 1309000 -408.58492 -408.58492 -0.74325919 -1.434465 -0.57356827 -0.22174435 -408.58492 0 1309100 -408.58492 -408.58492 0.28666012 0.99397339 -0.80494221 0.67094919 -408.58492 0 1309200 -408.58492 -408.58492 0.0015975926 0.017392624 -0.0041595134 -0.0084403324 -408.58492 0 1309300 -408.58492 -408.58492 -0.0049010287 0.037304213 -0.077722932 0.025715633 -408.58492 0 1309400 -408.58492 -408.58492 -0.025457718 -0.01627889 -0.022144619 -0.037949643 -408.58492 0 1309500 -408.58492 -408.58492 3.6812477e-05 -8.5043182e-05 0.00020686601 -1.1385394e-05 -408.58492 0 1309600 -408.58492 -408.58492 5.5772163e-08 -9.8682813e-08 7.857636e-08 1.8742294e-07 -408.58492 0 1309676 -408.58492 -408.58492 1.0155447e-08 3.6266503e-08 -2.2926341e-08 1.7126178e-08 -408.58492 0 Loop time of 1.07667 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.579264014 -408.584924827 -408.584924827 Force two-norm initial, final = 1.02433 3.9969e-11 Force max component initial, final = 0.967373 3.10311e-11 Final line search alpha, max atom move = 1 3.10311e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92303 | 0.92303 | 0.92303 | 0.0 | 85.73 Neigh | 0.037256 | 0.037256 | 0.037256 | 0.0 | 3.46 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.08 Other | | 0.08552 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1309676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309676 -408.47433 -408.47433 413.01927 29.635835 -79.604451 1289.0264 -408.47433 0 1309700 -408.48077 -408.48077 -197.92284 -21.768153 -316.74838 -255.25198 -408.48077 0 1309800 -408.48141 -408.48141 11.593797 11.732442 11.407861 11.641089 -408.48141 0 1309900 -408.48145 -408.48145 -1.1493144 -0.68733931 -1.9201069 -0.84049698 -408.48145 0 1310000 -408.48145 -408.48145 0.089336901 0.1137394 0.083062582 0.071208727 -408.48145 0 1310100 -408.48145 -408.48145 -0.0028376207 -0.0026064065 -0.0037988055 -0.00210765 -408.48145 0 1310152 -408.48145 -408.48145 -0.00012894219 -0.00017661803 -0.00018657782 -2.3630707e-05 -408.48145 0 Loop time of 0.57314 on 1 procs for 476 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 = -408.474328965 -408.481447735 -408.481447735 Force two-norm initial, final = 1.15617 3.71412e-07 Force max component initial, final = 1.10281 1.59687e-07 Final line search alpha, max atom move = 1 1.59687e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47944 | 0.47944 | 0.47944 | 0.0 | 83.65 Neigh | 0.033416 | 0.033416 | 0.033416 | 0.0 | 5.83 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 2.80 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.04364 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310152 -408.36646 -408.36646 439.10195 -29.089558 -28.296589 1374.692 -408.36646 0 1310200 -408.37404 -408.37404 -43.567716 -56.965094 -17.393064 -56.344991 -408.37404 0 1310300 -408.37427 -408.37427 -0.37965805 -0.39574307 -0.55898061 -0.18425046 -408.37427 0 1310400 -408.37427 -408.37427 -0.38519792 -0.81455887 -0.11271866 -0.22831623 -408.37427 0 1310500 -408.37427 -408.37427 -0.22413602 -0.071152009 0.022878265 -0.6241343 -408.37427 0 1310600 -408.37427 -408.37427 0.14663963 -0.3228081 0.62160188 0.14112512 -408.37427 0 1310700 -408.37427 -408.37427 -0.013369291 -0.26754367 0.0030366641 0.22439914 -408.37427 0 1310800 -408.37427 -408.37427 0.018298447 0.099692237 -0.14812878 0.10333189 -408.37427 0 1310900 -408.37427 -408.37427 -0.0082374787 0.074636716 -0.056515456 -0.042833696 -408.37427 0 1310956 -408.37427 -408.37427 0.00011034199 1.8194909e-05 8.5395058e-05 0.000227436 -408.37427 0 Loop time of 0.960132 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.366459291 -408.374271358 -408.374271358 Force two-norm initial, final = 1.22934 2.39111e-07 Force max component initial, final = 1.17649 1.94602e-07 Final line search alpha, max atom move = 1 1.94602e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82088 | 0.82088 | 0.82088 | 0.0 | 85.50 Neigh | 0.03595 | 0.03595 | 0.03595 | 0.0 | 3.74 Comm | 0.026497 | 0.026497 | 0.026497 | 0.0 | 2.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.08 Other | | 0.07587 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310956 -408.26262 -408.26262 433.88976 -70.235198 5.2479538 1366.6565 -408.26262 0 1311000 -408.26999 -408.26999 -8.3173525 -83.717201 42.244925 16.520218 -408.26999 0 1311100 -408.27023 -408.27023 -0.37709069 4.4090088 -0.79898047 -4.7413004 -408.27023 0 1311200 -408.27024 -408.27024 -1.7298751 -2.2066768 -1.9027413 -1.0802072 -408.27024 0 1311300 -408.27024 -408.27024 -0.61022554 -0.46196296 -1.1527854 -0.2159283 -408.27024 0 1311400 -408.27024 -408.27024 -0.024095732 0.56231003 -0.45171474 -0.18288249 -408.27024 0 1311500 -408.27024 -408.27024 0.020038501 0.1543244 -0.13385961 0.039650715 -408.27024 0 1311600 -408.27024 -408.27024 -0.013170989 0.00013897353 -0.086450794 0.046798853 -408.27024 0 1311700 -408.27024 -408.27024 -0.0050774545 0.060663521 -0.097762816 0.021866932 -408.27024 0 1311800 -408.27024 -408.27024 0.0021226342 0.008390967 -0.0073208376 0.0052977734 -408.27024 0 1311900 -408.27024 -408.27024 8.7865799e-05 0.0001094396 4.5666367e-05 0.00010849143 -408.27024 0 1311910 -408.27024 -408.27024 0.00086141841 0.00019658392 0.0017451831 0.0006424882 -408.27024 0 Loop time of 1.10695 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.262620857 -408.270237282 -408.270237282 Force two-norm initial, final = 1.22258 1.63429e-06 Force max component initial, final = 1.17005 1.49466e-06 Final line search alpha, max atom move = 1 1.49466e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95562 | 0.95562 | 0.95562 | 0.0 | 86.33 Neigh | 0.033029 | 0.033029 | 0.033029 | 0.0 | 2.98 Comm | 0.029954 | 0.029954 | 0.029954 | 0.0 | 2.71 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.08726 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 66 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 : 1311910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311910 -408.1667 -408.1667 409.76137 -100.43861 28.804414 1300.9183 -408.1667 0 1311921 -408.17218 -408.17218 191.6616 118.57245 235.56339 220.84895 -408.17218 0 Loop time of 0.0452509 on 1 procs for 11 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.166699399 -408.172177716 -408.172177716 Force two-norm initial, final = 1.16502 0.30145 Force max component initial, final = 1.11419 0.201815 Final line search alpha, max atom move = 6.86832e-08 1.38613e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03426 | 0.03426 | 0.03426 | 0.0 | 75.71 Neigh | 0.0062749 | 0.0062749 | 0.0062749 | 0.0 | 13.87 Comm | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003234 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1311921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311921 -408.07586 -408.07586 578.64316 3.2142512 283.0256 1449.6896 -408.07586 0 1312000 -408.08567 -408.08567 -1.0098896 118.53463 -4.5407217 -117.02358 -408.08567 0 1312100 -408.08596 -408.08596 0.44009309 0.67022131 0.28212084 0.36793711 -408.08596 0 1312200 -408.08596 -408.08596 0.60881728 0.85303737 0.18381863 0.78959585 -408.08596 0 1312300 -408.08596 -408.08596 0.24232367 0.073297432 0.3507505 0.30292307 -408.08596 0 1312400 -408.08596 -408.08596 -0.014041764 -0.011234231 -0.015406864 -0.015484196 -408.08596 0 1312500 -408.08596 -408.08596 -0.0010039628 -0.00064345675 -0.001254066 -0.0011143655 -408.08596 0 1312555 -408.08596 -408.08596 3.824911e-06 3.7295918e-06 -1.4428812e-05 2.2173953e-05 -408.08596 0 Loop time of 0.786005 on 1 procs for 634 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 = -408.07585945 -408.085960773 -408.085960773 Force two-norm initial, final = 1.30332 7.65999e-08 Force max component initial, final = 1.24189 1.89955e-08 Final line search alpha, max atom move = 1 1.89955e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64722 | 0.64722 | 0.64722 | 0.0 | 82.34 Neigh | 0.052963 | 0.052963 | 0.052963 | 0.0 | 6.74 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.95 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.06187 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1312555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312555 -408.00545 -408.00545 332.46722 -105.55075 48.950799 1054.0016 -408.00545 0 1312600 -408.00969 -408.00969 -58.265893 -36.69232 -68.724865 -69.380496 -408.00969 0 1312700 -408.00985 -408.00985 42.634569 40.602029 75.353341 11.948336 -408.00985 0 1312800 -408.00985 -408.00985 0.38700286 -1.4454821 1.4749583 1.1315324 -408.00985 0 1312900 -408.00985 -408.00985 0.20264109 0.15114551 -0.018587885 0.47536565 -408.00985 0 1313000 -408.00985 -408.00985 -0.0042819075 -0.23386709 0.21752763 0.0034937319 -408.00985 0 1313085 -408.00985 -408.00985 -0.0049918229 -0.0083576319 -0.019360565 0.012742728 -408.00985 0 Loop time of 0.640507 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.005451211 -408.009852439 -408.009852439 Force two-norm initial, final = 0.944995 2.19856e-05 Force max component initial, final = 0.903385 1.65986e-05 Final line search alpha, max atom move = 1 1.65986e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52871 | 0.52871 | 0.52871 | 0.0 | 82.55 Neigh | 0.042194 | 0.042194 | 0.042194 | 0.0 | 6.59 Comm | 0.018769 | 0.018769 | 0.018769 | 0.0 | 2.93 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.08 Other | | 0.05021 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1313085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313085 -407.94335 -407.94335 278.66809 -98.098253 45.209792 888.89272 -407.94335 0 1313100 -407.94591 -407.94591 -78.62267 -75.285122 -36.318321 -124.26457 -407.94591 0 1313192 -407.94645 -407.94645 6.997653 -8.2028586 3.2228738 25.972944 -407.94645 0 Loop time of 0.184039 on 1 procs for 107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.943353529 -407.94645291 -407.94645291 Force two-norm initial, final = 0.797631 0.0280565 Force max component initial, final = 0.762121 0.0222673 Final line search alpha, max atom move = 1.52588e-05 3.39772e-07 Iterations, force evaluations = 107 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11766 | 0.11766 | 0.11766 | 0.0 | 63.93 Neigh | 0.04845 | 0.04845 | 0.04845 | 0.0 | 26.33 Comm | 0.0069051 | 0.0069051 | 0.0069051 | 0.0 | 3.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.06 Other | | 0.01088 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1313192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313192 -407.89292 -407.89292 236.22185 -91.964414 45.586522 755.04343 -407.89292 0 1313200 -407.89433 -407.89433 141.03611 95.357161 211.36081 116.39035 -407.89433 0 1313300 -407.8951 -407.8951 -18.166999 -10.177963 -20.35996 -23.963074 -407.8951 0 1313400 -407.89511 -407.89511 0.21174541 4.7387943 -0.91422997 -3.1893281 -407.89511 0 1313500 -407.89511 -407.89511 0.05804184 0.57785115 -0.42167815 0.017952524 -407.89511 0 1313600 -407.89511 -407.89511 0.001975575 -0.0031160721 0.0017418604 0.0073009367 -407.89511 0 1313673 -407.89511 -407.89511 4.0116477e-05 -0.00022752437 -0.0001381205 0.0004859943 -407.89511 0 Loop time of 0.578043 on 1 procs for 481 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 = -407.892920722 -407.895108795 -407.895108795 Force two-norm initial, final = 0.675651 6.90755e-07 Force max component initial, final = 0.647542 4.16774e-07 Final line search alpha, max atom move = 1 4.16774e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48305 | 0.48305 | 0.48305 | 0.0 | 83.57 Neigh | 0.031666 | 0.031666 | 0.031666 | 0.0 | 5.48 Comm | 0.016688 | 0.016688 | 0.016688 | 0.0 | 2.89 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04606 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1313673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313673 -407.85633 -407.85633 166.81139 -65.729408 31.381846 534.78173 -407.85633 0 1313700 -407.85737 -407.85737 -12.354263 -7.3116073 -32.050213 2.2990323 -407.85737 0 1313742 -407.85746 -407.85746 -5.8812693 3.1519492 -15.257031 -5.5387258 -407.85746 0 Loop time of 0.125951 on 1 procs for 69 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.856333474 -407.857458203 -407.857458203 Force two-norm initial, final = 0.480377 0.0162143 Force max component initial, final = 0.458753 0.0130899 Final line search alpha, max atom move = 3.05176e-05 3.99472e-07 Iterations, force evaluations = 69 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087908 | 0.087908 | 0.087908 | 0.0 | 69.80 Neigh | 0.025079 | 0.025079 | 0.025079 | 0.0 | 19.91 Comm | 0.0043445 | 0.0043445 | 0.0043445 | 0.0 | 3.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.07 Other | | 0.008511 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1313742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313742 -407.83142 -407.83142 108.24295 -40.970821 6.4679523 359.23172 -407.83142 0 1313800 -407.83203 -407.83203 -9.9896165 -40.992088 30.327112 -19.303874 -407.83203 0 1313900 -407.83205 -407.83205 -0.4287447 -3.5155687 0.68064506 1.5486895 -407.83205 0 1314000 -407.83205 -407.83205 2.4185308 2.8049131 2.6616468 1.7890325 -407.83205 0 1314100 -407.83205 -407.83205 -0.35892743 -0.93903783 -1.044298 0.90655351 -407.83205 0 1314200 -407.83205 -407.83205 -0.043482748 -0.038877227 -0.039108895 -0.052462122 -407.83205 0 1314300 -407.83205 -407.83205 -0.00087252663 -0.0040795581 0.001230136 0.00023184224 -407.83205 0 1314400 -407.83205 -407.83205 0.00013876145 0.00020537983 7.1519877e-05 0.00013938465 -407.83205 0 1314476 -407.83205 -407.83205 -9.5963768e-08 2.0875876e-07 6.1163574e-08 -5.5781364e-07 -407.83205 0 Loop time of 0.830986 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.831418914 -407.83204776 -407.83204776 Force two-norm initial, final = 0.322915 4.62806e-09 Force max component initial, final = 0.308216 9.08319e-10 Final line search alpha, max atom move = 1 9.08319e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71344 | 0.71344 | 0.71344 | 0.0 | 85.85 Neigh | 0.026364 | 0.026364 | 0.026364 | 0.0 | 3.17 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 2.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.08 Other | | 0.06721 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314476 -407.81974 -407.81974 53.828134 -21.251097 10.328899 172.4066 -407.81974 0 1314500 -407.81985 -407.81985 2.8789631 1.0932665 1.7813836 5.7622392 -407.81985 0 1314600 -407.81987 -407.81987 -0.12257476 -2.3560328 0.40571243 1.5825961 -407.81987 0 1314700 -407.81987 -407.81987 0.24647759 -0.3481105 0.512382 0.57516128 -407.81987 0 1314800 -407.81987 -407.81987 -0.021951369 -0.21290076 0.077955088 0.069091569 -407.81987 0 1314900 -407.81987 -407.81987 0.00019007984 0.00081191107 0.0007754022 -0.0010170737 -407.81987 0 1315000 -407.81987 -407.81987 -1.229222e-07 7.9321078e-06 -1.5277581e-06 -6.7731163e-06 -407.81987 0 1315100 -407.81987 -407.81987 4.218193e-09 -2.0156384e-08 7.9095186e-08 -4.6284223e-08 -407.81987 0 1315167 -407.81987 -407.81987 -1.7665199e-09 -2.6939654e-09 -2.9558448e-09 3.5025059e-10 -407.81987 0 Loop time of 0.759126 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 = -407.819743917 -407.819865343 -407.819865343 Force two-norm initial, final = 0.154831 4.91766e-12 Force max component initial, final = 0.147941 2.53652e-12 Final line search alpha, max atom move = 1 2.53652e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66514 | 0.66514 | 0.66514 | 0.0 | 87.62 Neigh | 0.010396 | 0.010396 | 0.010396 | 0.0 | 1.37 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 2.69 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.06243 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1315167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315167 -407.82031 -407.82031 -1.9482934 1.5091114 -1.1068546 -6.247137 -407.82031 0 1315200 -407.82031 -407.82031 0.5756793 0.87119053 0.15994682 0.69590054 -407.82031 0 1315300 -407.82031 -407.82031 0.0064377267 0.0072501691 0.0068633688 0.0051996422 -407.82031 0 1315400 -407.82031 -407.82031 0.0021503507 -0.0014895188 0.0054380399 0.0025025309 -407.82031 0 1315500 -407.82031 -407.82031 1.5601964e-05 -2.4241406e-05 2.0394473e-05 5.0652825e-05 -407.82031 0 1315600 -407.82031 -407.82031 7.0126814e-08 1.3537796e-07 6.3513845e-08 1.1488634e-08 -407.82031 0 1315681 -407.82031 -407.82031 2.5754988e-09 1.8752984e-09 3.2868283e-09 2.5643696e-09 -407.82031 0 Loop time of 0.56178 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 = -407.820309988 -407.82031015 -407.82031015 Force two-norm initial, final = 0.00578793 4.18407e-12 Force max component initial, final = 0.00536094 2.82057e-12 Final line search alpha, max atom move = 1 2.82057e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49797 | 0.49797 | 0.49797 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 2.67 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.04822 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1315681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315681 -407.83324 -407.83324 -56.826969 23.627303 -12.394268 -181.71394 -407.83324 0 1315700 -407.83336 -407.83336 -9.794841 -15.587023 -3.7111119 -10.086388 -407.83336 0 1315800 -407.83338 -407.83338 0.71991585 1.2866058 0.79804217 0.075099613 -407.83338 0 1315900 -407.83338 -407.83338 -0.0019981191 0.0031818339 -0.0054487649 -0.0037274262 -407.83338 0 1315929 -407.83338 -407.83338 0.0001820389 0.0003664791 -0.00036052036 0.00054015796 -407.83338 0 Loop time of 0.279482 on 1 procs for 248 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.83324374 -407.833381816 -407.833381816 Force two-norm initial, final = 0.163382 1.81353e-06 Force max component initial, final = 0.155936 4.63538e-07 Final line search alpha, max atom move = 1 4.63538e-07 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2323 | 0.2323 | 0.2323 | 0.0 | 83.12 Neigh | 0.016946 | 0.016946 | 0.016946 | 0.0 | 6.06 Comm | 0.0081108 | 0.0081108 | 0.0081108 | 0.0 | 2.90 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.08 Other | | 0.02185 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1315929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315929 -407.8586 -407.8586 -110.52287 44.439886 -23.007376 -353.00111 -407.8586 0 1315934 -407.85889 -407.85889 30.097678 -151.83655 8.7166165 233.41297 -407.85889 0 Loop time of 0.032933 on 1 procs for 5 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.858598724 -407.858891645 -407.858891645 Force two-norm initial, final = 0.317202 0.249017 Force max component initial, final = 0.302906 0.200331 Final line search alpha, max atom move = 1.90419e-07 3.8147e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025472 | 0.025472 | 0.025472 | 0.0 | 77.35 Neigh | 0.0038471 | 0.0038471 | 0.0038471 | 0.0 | 11.68 Comm | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002558 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315934 -407.8954 -407.8954 -130.98005 -91.547563 -23.114947 -278.27764 -407.8954 0 1316000 -407.89812 -407.89812 -1.3342556 27.184571 6.6014951 -37.788833 -407.89812 0 1316100 -407.89823 -407.89823 4.0994085 4.7476254 7.7774214 -0.22682119 -407.89823 0 1316200 -407.89823 -407.89823 -0.086485144 -0.084881396 -1.111661 0.93708693 -407.89823 0 1316297 -407.89823 -407.89823 0.0023724082 0.0021996123 -0.0037659877 0.0086836 -407.89823 0 Loop time of 0.416801 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.895395349 -407.898227108 -407.898227108 Force two-norm initial, final = 0.3155 2.42748e-05 Force max component initial, final = 0.238761 7.44937e-06 Final line search alpha, max atom move = 1 7.44937e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34473 | 0.34473 | 0.34473 | 0.0 | 82.71 Neigh | 0.02693 | 0.02693 | 0.02693 | 0.0 | 6.46 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 2.93 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03256 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1316297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316297 -407.94836 -407.94836 -218.2123 71.044525 -40.364805 -685.31663 -407.94836 0 1316300 -407.9486 -407.9486 212.35004 -122.97813 108.13185 651.89642 -407.9486 0 1316400 -407.95038 -407.95038 -2.2214377 -2.6260341 -2.3522838 -1.6859952 -407.95038 0 1316500 -407.95039 -407.95039 -0.73799474 -1.6300159 -0.32992344 -0.25404484 -407.95039 0 1316600 -407.95039 -407.95039 -0.85462789 -0.077727008 -1.3314278 -1.1547289 -407.95039 0 1316700 -407.95039 -407.95039 -0.26047311 -0.20911201 -0.30011145 -0.27219589 -407.95039 0 1316800 -407.95039 -407.95039 0.0022350036 0.0059375831 0.0022284682 -0.0014610404 -407.95039 0 1316900 -407.95039 -407.95039 7.0397428e-05 0.0001562287 -0.00053500471 0.00058996829 -407.95039 0 1317000 -407.95039 -407.95039 1.3863374e-05 2.1111603e-05 2.3784345e-05 -3.3058272e-06 -407.95039 0 1317097 -407.95039 -407.95039 -5.9391911e-09 -3.8429531e-08 -5.6108469e-09 2.6222805e-08 -407.95039 0 Loop time of 0.908462 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.948357701 -407.95038563 -407.95038563 Force two-norm initial, final = 0.614045 5.08244e-11 Force max component initial, final = 0.587878 3.29548e-11 Final line search alpha, max atom move = 1 3.29548e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77888 | 0.77888 | 0.77888 | 0.0 | 85.74 Neigh | 0.029854 | 0.029854 | 0.029854 | 0.0 | 3.29 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 2.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.07339 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1317097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317097 -408.01164 -408.01164 -262.20392 86.811894 -44.605856 -828.81781 -408.01164 0 1317100 -408.01201 -408.01201 262.15931 -157.71633 129.93423 814.26001 -408.01201 0 1317200 -408.01466 -408.01466 -6.182084 12.953841 -11.568353 -19.93174 -408.01466 0 1317300 -408.01468 -408.01468 -0.24901583 -1.7572687 -0.23412611 1.2443473 -408.01468 0 1317400 -408.01468 -408.01468 0.0038554173 -0.029633535 -0.20408847 0.24528826 -408.01468 0 1317500 -408.01468 -408.01468 0.048842522 0.056239008 0.030164614 0.060123944 -408.01468 0 1317600 -408.01468 -408.01468 5.0067246e-05 -0.0015982962 -0.00027451341 0.0020230113 -408.01468 0 1317700 -408.01468 -408.01468 -5.6509008e-05 -0.00021674365 0.00024650504 -0.00019928841 -408.01468 0 1317800 -408.01468 -408.01468 -5.2633558e-07 -2.6300053e-07 5.7342428e-07 -1.8894305e-06 -408.01468 0 1317890 -408.01468 -408.01468 1.732434e-08 2.4104079e-08 9.8840861e-09 1.7984854e-08 -408.01468 0 Loop time of 0.935719 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.01163634 -408.014675554 -408.014675554 Force two-norm initial, final = 0.743075 2.77947e-11 Force max component initial, final = 0.710804 2.06636e-11 Final line search alpha, max atom move = 1 2.06636e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79303 | 0.79303 | 0.79303 | 0.0 | 84.75 Neigh | 0.038798 | 0.038798 | 0.038798 | 0.0 | 4.15 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 2.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.07642 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317890 -408.08709 -408.08709 -305.69016 91.916646 -45.338699 -963.64844 -408.08709 0 1317900 -408.09011 -408.09011 125.7056 267.02299 416.32005 -306.22623 -408.09011 0 1318000 -408.09125 -408.09125 -5.1158929 -2.9175261 -1.1938447 -11.236308 -408.09125 0 1318100 -408.09127 -408.09127 -1.2430478 -1.5184133 -5.8574028 3.6466728 -408.09127 0 1318200 -408.09127 -408.09127 0.0051712241 0.012059036 0.0047627857 -0.0013081494 -408.09127 0 1318300 -408.09127 -408.09127 0.001403436 0.0011869272 0.0012710223 0.0017523585 -408.09127 0 1318400 -408.09127 -408.09127 -4.5480392e-08 -1.1642467e-08 -2.5283875e-08 -9.9514834e-08 -408.09127 0 1318500 -408.09127 -408.09127 3.0644093e-09 7.4673319e-09 -6.3362484e-10 2.3595208e-09 -408.09127 0 1318572 -408.09127 -408.09127 -3.2329849e-09 -1.5991472e-09 -1.4721953e-09 -6.6276122e-09 -408.09127 0 Loop time of 0.806725 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.087088871 -408.091269159 -408.091269159 Force two-norm initial, final = 0.863298 6.26397e-12 Force max component initial, final = 0.826198 5.68284e-12 Final line search alpha, max atom move = 1 5.68284e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66997 | 0.66997 | 0.66997 | 0.0 | 83.05 Neigh | 0.048534 | 0.048534 | 0.048534 | 0.0 | 6.02 Comm | 0.023584 | 0.023584 | 0.023584 | 0.0 | 2.92 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.06384 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1318572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318572 -408.17385 -408.17385 -342.95827 91.828664 -42.556631 -1078.1468 -408.17385 0 1318600 -408.17865 -408.17865 -118.94347 83.161035 -19.901379 -420.09005 -408.17865 0 1318700 -408.17917 -408.17917 23.956556 1.0409771 41.583015 29.245677 -408.17917 0 1318800 -408.17918 -408.17918 -1.2035704 -0.9555319 -2.8031075 0.1479283 -408.17918 0 1318900 -408.17918 -408.17918 1.1448781 0.54643977 0.47522365 2.4129709 -408.17918 0 1319000 -408.17918 -408.17918 -0.10048564 -0.044383122 -0.12711607 -0.12995772 -408.17918 0 1319100 -408.17918 -408.17918 -0.011565647 0.039834142 -0.019434591 -0.055096491 -408.17918 0 1319177 -408.17918 -408.17918 0.0027818175 0.0061124898 -0.0053371414 0.007570104 -408.17918 0 Loop time of 0.737719 on 1 procs for 605 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 = -408.173850209 -408.179179728 -408.179179728 Force two-norm initial, final = 0.965254 9.67549e-06 Force max component initial, final = 0.924059 6.48902e-06 Final line search alpha, max atom move = 1 6.48902e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61653 | 0.61653 | 0.61653 | 0.0 | 83.57 Neigh | 0.041785 | 0.041785 | 0.041785 | 0.0 | 5.66 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 2.83 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.08 Other | | 0.05778 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319177 -408.27011 -408.27011 -370.4182 81.296495 -28.741509 -1163.8096 -408.27011 0 1319200 -408.27574 -408.27574 -232.94216 -293.64524 -275.92094 -129.2603 -408.27574 0 1319300 -408.27641 -408.27641 3.2667199 2.0028911 4.5967991 3.2004694 -408.27641 0 1319400 -408.27644 -408.27644 0.61298462 -0.26564652 -0.78719023 2.8917906 -408.27644 0 1319500 -408.27644 -408.27644 0.94172049 1.3719664 0.74738136 0.70581369 -408.27644 0 1319600 -408.27644 -408.27644 -0.0088763075 -0.005594004 0.0039613005 -0.024996219 -408.27644 0 1319700 -408.27644 -408.27644 -0.056757118 -0.10120921 -0.051327505 -0.017734636 -408.27644 0 1319800 -408.27644 -408.27644 -0.00080926267 0.0004882489 -0.0033643803 0.00044834338 -408.27644 0 1319900 -408.27644 -408.27644 -0.00010180528 0.00053417024 -0.0070454291 0.006205843 -408.27644 0 1319921 -408.27644 -408.27644 0.00063104493 0.00094354278 0.001141743 -0.00019215097 -408.27644 0 Loop time of 0.883206 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.270109289 -408.276438633 -408.276438633 Force two-norm initial, final = 1.04099 1.33317e-06 Force max component initial, final = 0.997119 9.77881e-07 Final line search alpha, max atom move = 1 9.77881e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72682 | 0.72682 | 0.72682 | 0.0 | 82.29 Neigh | 0.060719 | 0.060719 | 0.060719 | 0.0 | 6.87 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 2.93 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.08 Other | | 0.06892 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 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 : 1319921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319921 -408.37333 -408.37333 -387.12914 57.340539 -7.5453835 -1211.1826 -408.37333 0 1320000 -408.38025 -408.38025 -9.2986478 -9.0762151 -10.750985 -8.068743 -408.38025 0 1320100 -408.38032 -408.38032 0.98353802 1.5439415 0.10443321 1.3022394 -408.38032 0 1320200 -408.38032 -408.38032 -0.44122257 -1.6906617 -0.028765967 0.39575992 -408.38032 0 1320300 -408.38032 -408.38032 0.0032236971 0.006756994 0.0099292938 -0.0070151966 -408.38032 0 1320400 -408.38032 -408.38032 -1.4634911e-05 0.00045278801 8.7736405e-05 -0.00058442915 -408.38032 0 1320500 -408.38032 -408.38032 1.1948248e-06 -6.1849249e-06 -1.1391321e-05 2.116072e-05 -408.38032 0 1320600 -408.38032 -408.38032 3.4519318e-07 5.9195532e-07 3.7708423e-07 6.6539972e-08 -408.38032 0 1320698 -408.38032 -408.38032 5.1880343e-09 1.5053828e-08 2.0709528e-10 3.0317987e-10 -408.38032 0 Loop time of 0.906001 on 1 procs for 777 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.373332196 -408.380321217 -408.380321217 Force two-norm initial, final = 1.08255 2.08992e-11 Force max component initial, final = 1.03731 1.28851e-11 Final line search alpha, max atom move = 1 1.28851e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77047 | 0.77047 | 0.77047 | 0.0 | 85.04 Neigh | 0.035487 | 0.035487 | 0.035487 | 0.0 | 3.92 Comm | 0.025653 | 0.025653 | 0.025653 | 0.0 | 2.83 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07347 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320698 -408.47963 -408.47963 -389.44658 17.925052 22.42698 -1208.6918 -408.47963 0 1320700 -408.48008 -408.48008 -131.16727 -207.77635 -218.02217 32.296711 -408.48008 0 1320800 -408.48672 -408.48672 -1.0146622 -1.4855355 -1.0895343 -0.46891692 -408.48672 0 1320900 -408.48673 -408.48673 -0.67099093 -0.79911412 -0.38774155 -0.82611713 -408.48673 0 1321000 -408.48673 -408.48673 -0.22541236 -0.43125216 -0.14867881 -0.096306105 -408.48673 0 1321100 -408.48673 -408.48673 -0.003395511 -0.012641179 -0.0061199895 0.0085746358 -408.48673 0 1321200 -408.48673 -408.48673 -0.0012130924 -0.0016146654 0.0017343475 -0.0037589594 -408.48673 0 1321300 -408.48673 -408.48673 -7.2421318e-05 0.00030738159 -0.00014719892 -0.00037744662 -408.48673 0 1321400 -408.48673 -408.48673 -0.00068110804 -0.00031375011 -0.00098974079 -0.00073983322 -408.48673 0 1321500 -408.48673 -408.48673 1.0975447e-08 9.5249635e-09 -1.2857034e-08 3.6258411e-08 -408.48673 0 1321578 -408.48673 -408.48673 -1.2967482e-09 -1.0011012e-09 -1.5617713e-09 -1.3273723e-09 -408.48673 0 Loop time of 1.0473 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.479634812 -408.486727185 -408.486727185 Force two-norm initial, final = 1.08035 2.51603e-12 Force max component initial, final = 1.03479 1.33656e-12 Final line search alpha, max atom move = 1 1.33656e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89359 | 0.89359 | 0.89359 | 0.0 | 85.32 Neigh | 0.036442 | 0.036442 | 0.036442 | 0.0 | 3.48 Comm | 0.029487 | 0.029487 | 0.029487 | 0.0 | 2.82 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.08 Other | | 0.08674 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1321578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321578 -408.58299 -408.58299 -369.76228 -34.666189 69.428248 -1144.0489 -408.58299 0 1321600 -408.58892 -408.58892 -24.843206 -41.96161 -28.523469 -4.0445385 -408.58892 0 1321700 -408.58944 -408.58944 -5.2531203 -8.9973263 3.8389533 -10.600988 -408.58944 0 1321800 -408.58946 -408.58946 0.15120976 -0.087981503 0.39643691 0.14517386 -408.58946 0 1321900 -408.58946 -408.58946 0.10410281 0.10999994 0.12726817 0.075040317 -408.58946 0 1322000 -408.58946 -408.58946 0.00090463163 0.001576089 0.0020712597 -0.00093345385 -408.58946 0 1322100 -408.58946 -408.58946 -4.9119356e-06 -2.5677781e-07 1.9333742e-05 -3.3812771e-05 -408.58946 0 1322200 -408.58946 -408.58946 3.1384925e-08 6.8676954e-08 3.1183505e-08 -5.7056835e-09 -408.58946 0 1322213 -408.58946 -408.58946 -1.4447767e-08 -1.7023395e-08 -1.1619888e-08 -1.4700019e-08 -408.58946 0 Loop time of 0.786176 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.582993954 -408.589457133 -408.589457133 Force two-norm initial, final = 1.02537 2.69205e-11 Force max component initial, final = 0.979087 1.45614e-11 Final line search alpha, max atom move = 1 1.45614e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65113 | 0.65113 | 0.65113 | 0.0 | 82.82 Neigh | 0.048211 | 0.048211 | 0.048211 | 0.0 | 6.13 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 2.91 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.06309 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 93 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322213 -408.67668 -408.67668 -329.00292 -101.98078 126.3819 -1011.4099 -408.67668 0 1322300 -408.68173 -408.68173 35.984506 86.91306 10.162613 10.877843 -408.68173 0 1322400 -408.6818 -408.6818 -3.2293009 -4.7565917 -4.8593878 -0.071923294 -408.6818 0 1322500 -408.6818 -408.6818 -2.1811107 -3.0337535 -2.7335316 -0.77604696 -408.6818 0 1322600 -408.6818 -408.6818 -0.10608286 -0.16253391 0.0675831 -0.22329778 -408.6818 0 1322700 -408.6818 -408.6818 0.0077551595 0.066791246 0.054260958 -0.097786726 -408.6818 0 1322800 -408.6818 -408.6818 -0.042051231 -0.049040569 -0.041944781 -0.035168343 -408.6818 0 1322900 -408.6818 -408.6818 0.00047442549 -0.00013610559 0.00032856802 0.001230814 -408.6818 0 1322909 -408.6818 -408.6818 0.00085180775 0.0016611891 0.0005556824 0.00033855176 -408.6818 0 Loop time of 0.828584 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 = -408.676677464 -408.681801245 -408.681801245 Force two-norm initial, final = 0.916008 1.64742e-06 Force max component initial, final = 0.865288 1.42064e-06 Final line search alpha, max atom move = 1 1.42064e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68358 | 0.68358 | 0.68358 | 0.0 | 82.50 Neigh | 0.055885 | 0.055885 | 0.055885 | 0.0 | 6.74 Comm | 0.024258 | 0.024258 | 0.024258 | 0.0 | 2.93 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.06405 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1322909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322909 -408.75344 -408.75344 -266.09658 -177.98205 192.19379 -812.50148 -408.75344 0 1323000 -408.75676 -408.75676 8.551386 10.736095 6.3877061 8.5303567 -408.75676 0 1323100 -408.75679 -408.75679 1.0136672 1.8943161 -1.9592453 3.1059307 -408.75679 0 1323200 -408.75679 -408.75679 -0.60172617 0.25410798 -1.1145557 -0.94473077 -408.75679 0 1323300 -408.75679 -408.75679 0.0001951461 -0.0042920984 -0.0039995631 0.0088770998 -408.75679 0 1323400 -408.75679 -408.75679 2.4792639e-05 -0.00042166982 -0.00025713542 0.00075318316 -408.75679 0 1323500 -408.75679 -408.75679 8.3891212e-08 -9.1902024e-07 -9.7627562e-07 2.1469695e-06 -408.75679 0 1323600 -408.75679 -408.75679 8.1833329e-09 -1.9602973e-09 6.2544718e-09 2.0255824e-08 -408.75679 0 1323630 -408.75679 -408.75679 -1.1481791e-09 -1.4510119e-10 5.1940635e-10 -3.8188423e-09 -408.75679 0 Loop time of 0.830664 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.75344314 -408.756790988 -408.756790988 Force two-norm initial, final = 0.761679 5.16385e-12 Force max component initial, final = 0.694924 3.2669e-12 Final line search alpha, max atom move = 1 3.2669e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70816 | 0.70816 | 0.70816 | 0.0 | 85.25 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 3.85 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.08 Other | | 0.06655 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323630 -408.80732 -408.80732 -185.51377 -253.9581 260.08848 -562.67171 -408.80732 0 1323700 -408.80894 -408.80894 4.77338 29.751281 -21.421584 5.9904426 -408.80894 0 1323800 -408.80896 -408.80896 -0.1823557 0.077693908 -0.15266807 -0.47209295 -408.80896 0 1323900 -408.80896 -408.80896 -0.24359878 -0.76395458 -0.45650836 0.48966661 -408.80896 0 1324000 -408.80896 -408.80896 -0.0081267719 0.66279803 0.068250795 -0.75542914 -408.80896 0 1324100 -408.80896 -408.80896 0.00023085008 -0.00022454999 0.00082750249 8.9597731e-05 -408.80896 0 1324200 -408.80896 -408.80896 3.3954453e-05 4.9695071e-05 2.0687079e-05 3.148121e-05 -408.80896 0 1324300 -408.80896 -408.80896 7.3501806e-07 1.7896324e-06 -1.8763648e-07 6.0305827e-07 -408.80896 0 1324400 -408.80896 -408.80896 -2.0464059e-08 -9.0149022e-08 2.9606277e-08 -8.4943324e-10 -408.80896 0 1324428 -408.80896 -408.80896 -1.0854659e-09 3.1068973e-09 -1.9840417e-09 -4.3792534e-09 -408.80896 0 Loop time of 0.899971 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 = -408.807322077 -408.80896414 -408.80896414 Force two-norm initial, final = 0.592594 5.30771e-12 Force max component initial, final = 0.481145 3.7453e-12 Final line search alpha, max atom move = 1 3.7453e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77008 | 0.77008 | 0.77008 | 0.0 | 85.57 Neigh | 0.032354 | 0.032354 | 0.032354 | 0.0 | 3.60 Comm | 0.024996 | 0.024996 | 0.024996 | 0.0 | 2.78 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.08 Other | | 0.07165 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324428 -408.83473 -408.83473 -92.133646 -309.07486 318.23924 -285.56532 -408.83473 0 1324500 -408.83521 -408.83521 -3.004503 7.2894573 -19.153528 2.8505613 -408.83521 0 1324600 -408.83522 -408.83522 0.10941413 -0.24370872 0.026997227 0.54495389 -408.83522 0 1324700 -408.83522 -408.83522 0.0068511549 0.010541351 0.04266387 -0.032651757 -408.83522 0 1324800 -408.83522 -408.83522 9.5463806e-05 -0.0014084763 0.0044570639 -0.0027621963 -408.83522 0 1324849 -408.83522 -408.83522 5.9609036e-06 -0.00019246983 -0.00010098535 0.00031133789 -408.83522 0 Loop time of 0.477984 on 1 procs for 421 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 = -408.83473428 -408.835223214 -408.835223214 Force two-norm initial, final = 0.457895 3.96782e-07 Force max component initial, final = 0.272091 2.66212e-07 Final line search alpha, max atom move = 1 2.66212e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40769 | 0.40769 | 0.40769 | 0.0 | 85.29 Neigh | 0.018121 | 0.018121 | 0.018121 | 0.0 | 3.79 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 2.79 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.08 Other | | 0.03836 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1324849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324849 -408.83814 -408.83814 -10.423994 -362.30824 363.99293 -32.956675 -408.83814 0 1324900 -408.83824 -408.83824 -0.13670259 0.74133955 0.92637466 -2.077822 -408.83824 0 1325000 -408.83824 -408.83824 -0.012354013 -0.018322306 0.0080920334 -0.026831765 -408.83824 0 1325100 -408.83824 -408.83824 0.0058980792 0.011481305 -0.012341017 0.01855395 -408.83824 0 1325200 -408.83824 -408.83824 -6.6464526e-05 3.8758194e-05 -0.00019709593 -4.1055842e-05 -408.83824 0 1325264 -408.83824 -408.83824 1.3983793e-06 2.0135926e-06 7.8947255e-07 1.3920728e-06 -408.83824 0 Loop time of 0.455451 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838139069 -408.838243373 -408.838243373 Force two-norm initial, final = 0.440064 2.23333e-09 Force max component initial, final = 0.311188 1.72201e-09 Final line search alpha, max atom move = 1 1.72201e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40215 | 0.40215 | 0.40215 | 0.0 | 88.30 Neigh | 0.0037291 | 0.0037291 | 0.0037291 | 0.0 | 0.82 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 2.64 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.08 Other | | 0.03707 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1325264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325264 -408.82285 -408.82285 53.28564 -388.0151 375.23297 172.63905 -408.82285 0 1325300 -408.8231 -408.8231 4.5927283 -1.8413863 10.299737 5.3198338 -408.8231 0 1325400 -408.8231 -408.8231 -0.087220455 0.39470589 0.75283435 -1.4092016 -408.8231 0 1325500 -408.8231 -408.8231 -0.030305909 -0.020363349 -0.035589598 -0.03496478 -408.8231 0 1325600 -408.8231 -408.8231 0.00083606741 0.0014648751 0.0005881722 0.00045515498 -408.8231 0 1325700 -408.8231 -408.8231 -1.1678556e-08 -1.800143e-08 -8.8829969e-09 -8.15124e-09 -408.8231 0 1325755 -408.8231 -408.8231 1.8581981e-08 3.550064e-08 -1.3653293e-07 1.5677823e-07 -408.8231 0 Loop time of 0.53672 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.822846535 -408.823103046 -408.823103046 Force two-norm initial, final = 0.486888 1.87835e-10 Force max component initial, final = 0.331723 1.34026e-10 Final line search alpha, max atom move = 1 1.34026e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4742 | 0.4742 | 0.4742 | 0.0 | 88.35 Neigh | 0.0050936 | 0.0050936 | 0.0050936 | 0.0 | 0.95 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 2.63 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04276 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1325755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325755 -408.83538 -408.83538 -42.990395 -11.708487 20.691663 -137.95436 -408.83538 0 1325800 -408.83548 -408.83548 3.2538093 3.3216606 2.9824313 3.4573361 -408.83548 0 1325900 -408.83548 -408.83548 0.037691675 -0.0080321482 -0.064871389 0.18597856 -408.83548 0 1326000 -408.83548 -408.83548 -0.092560992 -0.074861787 -0.084213859 -0.11860733 -408.83548 0 1326100 -408.83548 -408.83548 0.01598792 0.054572495 0.030305959 -0.036914693 -408.83548 0 1326200 -408.83548 -408.83548 2.0635046e-06 -2.5833009e-05 1.1559733e-08 3.2011963e-05 -408.83548 0 1326285 -408.83548 -408.83548 -1.0578915e-06 -6.2607029e-06 -6.056791e-06 9.1438194e-06 -408.83548 0 Loop time of 0.604687 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.83538226 -408.835480205 -408.835480205 Force two-norm initial, final = 0.12561 1.08578e-08 Force max component initial, final = 0.117945 7.81788e-09 Final line search alpha, max atom move = 1 7.81788e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 87.37 Neigh | 0.0099275 | 0.0099275 | 0.0099275 | 0.0 | 1.64 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 2.68 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04962 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1326285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326285 -408.80766 -408.80766 101.5184 -383.76835 384.28985 304.03369 -408.80766 0 1326300 -408.80813 -408.80813 -28.678321 0.80091778 -9.5876696 -77.248213 -408.80813 0 1326400 -408.80821 -408.80821 -0.79675381 -2.1669904 -3.6525992 3.4293282 -408.80821 0 1326500 -408.80821 -408.80821 -0.15381692 0.24178232 -1.130442 0.42720888 -408.80821 0 1326600 -408.80821 -408.80821 0.5671522 0.39190133 0.60519864 0.70435665 -408.80821 0 1326700 -408.80821 -408.80821 0.018333558 0.028176133 0.025930676 0.00089386427 -408.80821 0 1326800 -408.80821 -408.80821 0.0016250169 -0.0017076818 -0.00031543543 0.0068981679 -408.80821 0 1326900 -408.80821 -408.80821 -3.8893285e-07 -5.0937965e-05 -4.8277257e-06 5.4598892e-05 -408.80821 0 1327000 -408.80821 -408.80821 4.5604593e-07 -1.4202698e-06 5.2430615e-06 -2.4546539e-06 -408.80821 0 1327080 -408.80821 -408.80821 -1.4645735e-08 3.7404216e-09 -1.0862471e-08 -3.6815156e-08 -408.80821 0 Loop time of 0.918271 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.807660248 -408.808207285 -408.808207285 Force two-norm initial, final = 0.538524 3.35175e-11 Force max component initial, final = 0.32854 3.14718e-11 Final line search alpha, max atom move = 1 3.14718e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79977 | 0.79977 | 0.79977 | 0.0 | 87.10 Neigh | 0.017106 | 0.017106 | 0.017106 | 0.0 | 1.86 Comm | 0.025097 | 0.025097 | 0.025097 | 0.0 | 2.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.08 Other | | 0.07537 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1327080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327080 -408.77442 -408.77442 121.48405 -353.27315 349.477 368.24831 -408.77442 0 1327100 -408.7751 -408.7751 -46.046866 2.5142072 -45.029283 -95.625523 -408.7751 0 1327107 -408.77512 -408.77512 -52.340883 -35.468766 -121.00579 -0.54809257 -408.77512 0 Loop time of 0.0612261 on 1 procs for 27 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.774417964 -408.775120351 -408.775120351 Force two-norm initial, final = 0.538832 0.108081 Force max component initial, final = 0.314849 0.103441 Final line search alpha, max atom move = 5.68262e-07 5.87817e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047042 | 0.047042 | 0.047042 | 0.0 | 76.83 Neigh | 0.0077126 | 0.0077126 | 0.0077126 | 0.0 | 12.60 Comm | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 3.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.004482 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327107 -408.73937 -408.73937 79.468067 -339.08513 189.30054 388.18879 -408.73937 0 1327133 -408.74018 -408.74018 -112.85443 -159.73374 -83.653723 -95.175837 -408.74018 0 Loop time of 0.055799 on 1 procs for 26 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.739365049 -408.740179193 -408.740179193 Force two-norm initial, final = 0.482474 0.175391 Force max component initial, final = 0.331939 0.136634 Final line search alpha, max atom move = 2.14508e-07 2.93091e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043441 | 0.043441 | 0.043441 | 0.0 | 77.85 Neigh | 0.0066266 | 0.0066266 | 0.0066266 | 0.0 | 11.88 Comm | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.003958 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327133 -408.70733 -408.70733 11.159461 -399.59902 167.94511 265.13229 -408.70733 0 1327200 -408.70843 -408.70843 -47.628229 -3.7841361 -80.561851 -58.5387 -408.70843 0 1327300 -408.70848 -408.70848 -0.4148204 2.0686798 -2.0981752 -1.2149658 -408.70848 0 1327400 -408.70848 -408.70848 0.22473284 -0.6976974 -0.0064522588 1.3783482 -408.70848 0 1327500 -408.70848 -408.70848 0.024006898 0.012680266 -0.048895488 0.10823592 -408.70848 0 1327600 -408.70848 -408.70848 0.017331625 0.030895109 0.012628516 0.0084712497 -408.70848 0 1327700 -408.70848 -408.70848 6.2881105e-05 9.3540292e-05 4.8345337e-05 4.6757684e-05 -408.70848 0 1327800 -408.70848 -408.70848 7.9511612e-08 -1.9771644e-07 2.3915046e-07 1.9710082e-07 -408.70848 0 1327900 -408.70848 -408.70848 2.5997383e-08 2.2903249e-08 2.4298712e-08 3.0790189e-08 -408.70848 0 1327951 -408.70848 -408.70848 3.1816157e-09 5.2041355e-09 -5.0439884e-09 9.3847e-09 -408.70848 0 Loop time of 0.967277 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.707330448 -408.708480596 -408.708480596 Force two-norm initial, final = 0.448127 1.04564e-11 Force max component initial, final = 0.341743 8.02482e-12 Final line search alpha, max atom move = 1 8.02482e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81579 | 0.81579 | 0.81579 | 0.0 | 84.34 Neigh | 0.046571 | 0.046571 | 0.046571 | 0.0 | 4.81 Comm | 0.027408 | 0.027408 | 0.027408 | 0.0 | 2.83 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.08 Other | | 0.07654 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1327951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327951 -408.68348 -408.68348 95.148783 -173.42652 181.03849 277.83438 -408.68348 0 1328000 -408.68385 -408.68385 8.738563 8.3021061 5.4315565 12.482026 -408.68385 0 1328100 -408.68386 -408.68386 -0.95178028 -0.086292855 -0.75894721 -2.0101008 -408.68386 0 1328200 -408.68386 -408.68386 -0.022595431 -0.0054145165 -0.043612057 -0.018759719 -408.68386 0 1328300 -408.68386 -408.68386 -0.15786317 -0.20292553 -0.2056482 -0.065015769 -408.68386 0 1328400 -408.68386 -408.68386 0.0042103414 0.0044791313 0.0047272159 0.0034246771 -408.68386 0 1328500 -408.68386 -408.68386 0.001196041 0.0061101712 0.0062935585 -0.0088156068 -408.68386 0 1328556 -408.68386 -408.68386 0.00027441299 0.0018798789 -0.00070224314 -0.00035439677 -408.68386 0 Loop time of 0.694357 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.683480579 -408.68385933 -408.68385933 Force two-norm initial, final = 0.32865 1.83117e-06 Force max component initial, final = 0.237611 1.60807e-06 Final line search alpha, max atom move = 1 1.60807e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.6025 | 0.6025 | 0.0 | 86.77 Neigh | 0.016851 | 0.016851 | 0.016851 | 0.0 | 2.43 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 2.70 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.05559 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1328556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328556 -408.66837 -408.66837 59.617043 -102.46733 108.54739 172.77107 -408.66837 0 1328600 -408.66851 -408.66851 -8.2012354 -13.726326 -1.0710216 -9.8063586 -408.66851 0 1328700 -408.66852 -408.66852 0.58386925 0.43031208 1.1072982 0.21399743 -408.66852 0 1328800 -408.66852 -408.66852 -0.39342476 -0.51139757 -0.34923924 -0.31963747 -408.66852 0 1328900 -408.66852 -408.66852 -0.04275654 0.22224672 -0.047792432 -0.30272391 -408.66852 0 1329000 -408.66852 -408.66852 0.0014732443 0.0015556623 0.0013175703 0.0015465004 -408.66852 0 1329055 -408.66852 -408.66852 -0.00013459936 -0.00013014155 -0.00015671458 -0.00011694193 -408.66852 0 Loop time of 0.567063 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.668369239 -408.668515637 -408.668515637 Force two-norm initial, final = 0.200727 2.01647e-07 Force max component initial, final = 0.147769 1.34036e-07 Final line search alpha, max atom move = 1 1.34036e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49654 | 0.49654 | 0.49654 | 0.0 | 87.56 Neigh | 0.0090871 | 0.0090871 | 0.0090871 | 0.0 | 1.60 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 2.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.08 Other | | 0.04575 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 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 : 1329055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329055 -408.66407 -408.66407 16.712981 -35.027819 34.383182 50.783579 -408.66407 0 1329100 -408.66409 -408.66409 5.2860488 5.6888557 4.0388204 6.1304701 -408.66409 0 1329200 -408.66409 -408.66409 0.062282894 0.52315362 -0.11204321 -0.22426172 -408.66409 0 1329300 -408.66409 -408.66409 0.33865531 0.40939893 0.33239685 0.27417014 -408.66409 0 1329400 -408.66409 -408.66409 0.080956803 -0.029413393 0.12211443 0.15016937 -408.66409 0 1329500 -408.66409 -408.66409 4.0259168e-06 -3.1348669e-05 3.6998561e-05 6.4278577e-06 -408.66409 0 1329600 -408.66409 -408.66409 -3.1588907e-07 -2.0779873e-07 -3.6107777e-07 -3.7879071e-07 -408.66409 0 1329691 -408.66409 -408.66409 -3.9686842e-09 -8.8770227e-09 -7.5919873e-10 -2.2698313e-09 -408.66409 0 Loop time of 0.747087 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.664074732 -408.66408857 -408.66408857 Force two-norm initial, final = 0.0621119 8.30673e-12 Force max component initial, final = 0.0434366 7.59307e-12 Final line search alpha, max atom move = 1 7.59307e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65945 | 0.65945 | 0.65945 | 0.0 | 88.27 Neigh | 0.0046639 | 0.0046639 | 0.0046639 | 0.0 | 0.62 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 2.64 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.06251 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 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 : 1329691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329691 -408.67019 -408.67019 -22.732622 40.301773 -39.597572 -68.902065 -408.67019 0 1329700 -408.67021 -408.67021 4.159741 1.2772696 12.039965 -0.83801148 -408.67021 0 1329800 -408.67022 -408.67022 -0.049226674 0.035330295 -0.57146575 0.38845543 -408.67022 0 1329900 -408.67022 -408.67022 -0.002595177 -0.0050337103 -0.0048633805 0.0021115599 -408.67022 0 1330000 -408.67022 -408.67022 -0.0076209914 -0.009798042 -0.0027558891 -0.010309043 -408.67022 0 1330100 -408.67022 -408.67022 -7.8403034e-09 4.8490484e-08 9.7756995e-08 -1.6976839e-07 -408.67022 0 1330163 -408.67022 -408.67022 1.0375563e-08 1.6357684e-08 9.5039451e-09 5.2650607e-09 -408.67022 0 Loop time of 0.560236 on 1 procs for 472 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 = -408.670194253 -408.670216781 -408.670216781 Force two-norm initial, final = 0.0782868 1.85643e-11 Force max component initial, final = 0.0589346 1.39907e-11 Final line search alpha, max atom move = 1 1.39907e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4928 | 0.4928 | 0.4928 | 0.0 | 87.96 Neigh | 0.0056739 | 0.0056739 | 0.0056739 | 0.0 | 1.01 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 2.64 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.08 Other | | 0.0464 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330163 -408.68662 -408.68662 -62.014096 110.16586 -111.84699 -184.36116 -408.68662 0 1330200 -408.68677 -408.68677 -6.0637128 -14.82781 2.2298744 -5.5932033 -408.68677 0 1330300 -408.68679 -408.68679 -3.5427447 -3.6817943 -5.5144768 -1.431963 -408.68679 0 1330400 -408.68679 -408.68679 0.17974182 0.08373493 -0.059537663 0.5150282 -408.68679 0 1330500 -408.68679 -408.68679 -1.6052361e-05 -0.0030237822 0.0042857811 -0.001310156 -408.68679 0 1330600 -408.68679 -408.68679 -6.3252488e-09 6.1295103e-07 -5.5675579e-07 -7.517099e-08 -408.68679 0 1330700 -408.68679 -408.68679 -6.8168459e-09 3.4070478e-08 5.2063138e-08 -1.0658415e-07 -408.68679 0 1330748 -408.68679 -408.68679 -2.6828905e-09 -1.2988122e-09 -2.8514703e-09 -3.8983891e-09 -408.68679 0 Loop time of 0.700643 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.686620913 -408.686787454 -408.686787454 Force two-norm initial, final = 0.212752 4.88251e-12 Force max component initial, final = 0.157689 3.33452e-12 Final line search alpha, max atom move = 1 3.33452e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60118 | 0.60118 | 0.60118 | 0.0 | 85.80 Neigh | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.40 Comm | 0.019075 | 0.019075 | 0.019075 | 0.0 | 2.72 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.08 Other | | 0.05587 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 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 : 1330748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330748 -408.71207 -408.71207 -95.509678 177.35537 -180.8217 -283.06271 -408.71207 0 1330800 -408.71245 -408.71245 -14.705309 -52.639943 -23.097328 31.621343 -408.71245 0 1330900 -408.71247 -408.71247 3.4166699 5.0843204 7.4294565 -2.2637672 -408.71247 0 1331000 -408.71247 -408.71247 -0.08820103 0.13106892 -0.29088355 -0.10478847 -408.71247 0 1331100 -408.71247 -408.71247 -0.018531049 0.015548112 -0.0377684 -0.033372861 -408.71247 0 1331200 -408.71247 -408.71247 0.0040722874 0.0040559815 0.0038467575 0.0043141232 -408.71247 0 1331270 -408.71247 -408.71247 1.6554362e-05 -0.00014560109 -7.232068e-05 0.00026758486 -408.71247 0 Loop time of 0.630125 on 1 procs for 522 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 = -408.712068532 -408.712469353 -408.712469353 Force two-norm initial, final = 0.333441 3.09543e-07 Force max component initial, final = 0.242099 2.28875e-07 Final line search alpha, max atom move = 1 2.28875e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53196 | 0.53196 | 0.53196 | 0.0 | 84.42 Neigh | 0.030451 | 0.030451 | 0.030451 | 0.0 | 4.83 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 2.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.08 Other | | 0.04939 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 1331270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331270 -408.74489 -408.74489 -123.34752 236.53753 -248.94983 -357.63026 -408.74489 0 1331300 -408.74546 -408.74546 10.946695 58.706817 2.9696607 -28.836393 -408.74546 0 1331400 -408.74553 -408.74553 2.8271083 3.1357423 -10.310047 15.65563 -408.74553 0 1331500 -408.74554 -408.74554 -0.24151473 -0.40956078 0.10084701 -0.41583041 -408.74554 0 1331600 -408.74554 -408.74554 0.47850256 0.45015856 0.4640349 0.52131423 -408.74554 0 1331700 -408.74554 -408.74554 -0.0032424261 -0.017563824 -0.015568864 0.02340541 -408.74554 0 1331800 -408.74554 -408.74554 -5.9026785e-05 -0.00024601617 -0.00033138376 0.00040031958 -408.74554 0 1331828 -408.74554 -408.74554 -1.6643756e-05 -2.4235007e-05 -0.00015382475 0.00012812849 -408.74554 0 Loop time of 0.703562 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.744886243 -408.745535912 -408.745535912 Force two-norm initial, final = 0.434504 1.74458e-07 Force max component initial, final = 0.305852 1.31558e-07 Final line search alpha, max atom move = 1 1.31558e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59216 | 0.59216 | 0.59216 | 0.0 | 84.17 Neigh | 0.034024 | 0.034024 | 0.034024 | 0.0 | 4.84 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 2.85 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05661 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 1331828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331828 -408.78048 -408.78048 -130.39591 295.96573 -300.62479 -386.52866 -408.78048 0 1331900 -408.78125 -408.78125 -2.074671 -7.6106172 -1.8421462 3.2287505 -408.78125 0 1332000 -408.78127 -408.78127 4.2695494 7.7260646 1.2541179 3.8284659 -408.78127 0 1332100 -408.78127 -408.78127 1.9650897 2.2980776 0.10041999 3.4967715 -408.78127 0 1332200 -408.78127 -408.78127 -0.11792482 -0.43168343 0.0071523171 0.07075664 -408.78127 0 1332300 -408.78127 -408.78127 0.17526765 0.27646188 0.018137789 0.2312033 -408.78127 0 1332400 -408.78127 -408.78127 -0.00028092925 -0.00030803169 -0.00022566216 -0.00030909392 -408.78127 0 1332500 -408.78127 -408.78127 1.9028816e-06 -3.5820163e-06 -5.479726e-06 1.4770387e-05 -408.78127 0 1332600 -408.78127 -408.78127 -1.8932691e-08 4.4039162e-09 -8.5077023e-09 -5.2694287e-08 -408.78127 0 1332677 -408.78127 -408.78127 5.081244e-09 3.9559855e-09 6.1760709e-09 5.1116757e-09 -408.78127 0 Loop time of 1.0329 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.780483147 -408.781272627 -408.781272627 Force two-norm initial, final = 0.500147 8.62084e-12 Force max component initial, final = 0.330535 5.28179e-12 Final line search alpha, max atom move = 1 5.28179e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89461 | 0.89461 | 0.89461 | 0.0 | 86.61 Neigh | 0.025643 | 0.025643 | 0.025643 | 0.0 | 2.48 Comm | 0.027991 | 0.027991 | 0.027991 | 0.0 | 2.71 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.08 Other | | 0.08362 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 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 : 1332677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332677 -408.81466 -408.81466 -123.34356 342.10592 -345.21078 -366.92583 -408.81466 0 1332700 -408.81533 -408.81533 46.323558 96.719296 -0.36432011 42.615698 -408.81533 0 1332800 -408.8154 -408.8154 -0.2245658 -0.63566894 0.35138649 -0.38941494 -408.8154 0 1332900 -408.8154 -408.8154 -0.031806166 0.027306351 0.14250988 -0.26523473 -408.8154 0 1333000 -408.8154 -408.8154 -0.0028541593 0.027470721 0.12482854 -0.16086174 -408.8154 0 1333100 -408.8154 -408.8154 0.067626925 0.0299845 0.1165531 0.056343178 -408.8154 0 1333200 -408.8154 -408.8154 0.0010884336 0.00043667179 0.0016479158 0.0011807132 -408.8154 0 1333300 -408.8154 -408.8154 4.0449081e-06 1.9661588e-06 7.283956e-06 2.8846095e-06 -408.8154 0 1333400 -408.8154 -408.8154 -6.6037347e-09 -5.6144186e-09 5.9807013e-09 -2.0177487e-08 -408.8154 0 1333500 -408.8154 -408.8154 -6.139278e-09 -3.8048777e-09 -1.8163084e-08 3.5501277e-09 -408.8154 0 1333518 -408.8154 -408.8154 -5.4690059e-09 -3.4516335e-09 -4.1828447e-09 -8.7725395e-09 -408.8154 0 Loop time of 1.00513 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.814655618 -408.815403858 -408.815403858 Force two-norm initial, final = 0.53003 9.34104e-12 Force max component initial, final = 0.313741 7.5017e-12 Final line search alpha, max atom move = 1 7.5017e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87581 | 0.87581 | 0.87581 | 0.0 | 87.13 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 1.97 Comm | 0.026898 | 0.026898 | 0.026898 | 0.0 | 2.68 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.08 Other | | 0.08158 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 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 : 1333518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333518 -408.84163 -408.84163 -96.418011 371.87343 -374.17163 -286.95583 -408.84163 0 1333600 -408.84213 -408.84213 -7.9120152 -6.6957781 -2.9538617 -14.086406 -408.84213 0 1333700 -408.84214 -408.84214 -1.4985844 -0.43835846 -2.1314702 -1.9259247 -408.84214 0 1333800 -408.84214 -408.84214 -0.97580215 0.22005445 -1.6215783 -1.5258826 -408.84214 0 1333900 -408.84214 -408.84214 0.37657553 0.35504359 0.16484061 0.60984238 -408.84214 0 1334000 -408.84214 -408.84214 -0.16085767 -0.14991149 -0.033610068 -0.29905146 -408.84214 0 1334100 -408.84214 -408.84214 -0.053743571 -0.10096207 0.0018784645 -0.062147107 -408.84214 0 1334200 -408.84214 -408.84214 0.1057879 0.16603953 0.056160448 0.095163725 -408.84214 0 1334300 -408.84214 -408.84214 -0.0020571649 -0.0029662525 -0.0030738283 -0.00013141393 -408.84214 0 1334400 -408.84214 -408.84214 1.815492e-06 2.1588716e-06 1.9039749e-06 1.3836296e-06 -408.84214 0 1334498 -408.84214 -408.84214 5.3299847e-09 -1.0145587e-08 1.2584358e-09 2.4877106e-08 -408.84214 0 Loop time of 1.13012 on 1 procs for 980 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.841629641 -408.842137905 -408.842137905 Force two-norm initial, final = 0.519225 2.34367e-11 Force max component initial, final = 0.319907 2.12709e-11 Final line search alpha, max atom move = 1 2.12709e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98417 | 0.98417 | 0.98417 | 0.0 | 87.09 Neigh | 0.024081 | 0.024081 | 0.024081 | 0.0 | 2.13 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 2.68 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.08 Other | | 0.09043 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 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 : 1334498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334498 -408.8545 -408.8545 -45.34512 382.65882 -383.87827 -134.81591 -408.8545 0 1334500 -408.85462 -408.85462 -19.640516 -10.130933 -41.915697 -6.8749188 -408.85462 0 1334600 -408.8547 -408.8547 -0.21905608 0.98129476 -1.4147407 -0.22372231 -408.8547 0 1334700 -408.8547 -408.8547 -0.66395967 -0.85015833 -0.89834759 -0.24337309 -408.8547 0 1334800 -408.8547 -408.8547 -0.059055143 0.055218075 -0.14647965 -0.08590385 -408.8547 0 1334900 -408.8547 -408.8547 0.0022069074 0.0029127128 0.0045193213 -0.00081131195 -408.8547 0 1335000 -408.8547 -408.8547 -1.7956709e-06 -6.7166955e-06 -3.6539495e-07 1.6950776e-06 -408.8547 0 1335100 -408.8547 -408.8547 1.132449e-09 -1.9748987e-08 4.2306275e-08 -1.9159941e-08 -408.8547 0 1335200 -408.8547 -408.8547 -3.2294288e-09 -1.2514413e-08 4.2100789e-09 -1.3839526e-09 -408.8547 0 1335264 -408.8547 -408.8547 -2.6604508e-09 -2.0723392e-09 -3.220676e-09 -2.6883373e-09 -408.8547 0 Loop time of 0.905059 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.854503553 -408.854702996 -408.854702996 Force two-norm initial, final = 0.478867 4.94316e-12 Force max component initial, final = 0.328183 2.75418e-12 Final line search alpha, max atom move = 1 2.75418e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79751 | 0.79751 | 0.79751 | 0.0 | 88.12 Neigh | 0.009361 | 0.009361 | 0.009361 | 0.0 | 1.03 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.61 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.08 Other | | 0.07363 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1335264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335264 -408.84672 -408.84672 28.514923 367.88792 -370.59155 88.248406 -408.84672 0 1335300 -408.84686 -408.84686 2.1249238 2.1682092 1.7889279 2.4176344 -408.84686 0 1335400 -408.84686 -408.84686 0.15494213 0.039463139 0.20749067 0.21787258 -408.84686 0 1335500 -408.84686 -408.84686 0.0074851117 0.0073145102 0.021842357 -0.0067015326 -408.84686 0 1335600 -408.84686 -408.84686 6.8866338e-05 6.7637022e-05 0.00036568696 -0.00022672496 -408.84686 0 1335700 -408.84686 -408.84686 3.9461268e-08 1.6286981e-08 7.7042474e-08 2.5054349e-08 -408.84686 0 1335766 -408.84686 -408.84686 -1.9371465e-08 -1.8569337e-08 -2.5641264e-08 -1.3903794e-08 -408.84686 0 Loop time of 0.558271 on 1 procs for 502 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.846722072 -408.846861228 -408.846861228 Force two-norm initial, final = 0.453378 3.21582e-11 Force max component initial, final = 0.316813 2.19281e-11 Final line search alpha, max atom move = 1 2.19281e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49142 | 0.49142 | 0.49142 | 0.0 | 88.03 Neigh | 0.0078983 | 0.0078983 | 0.0078983 | 0.0 | 1.41 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 2.62 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.08 Other | | 0.04374 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 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 : 1335766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335766 -408.81316 -408.81316 122.99877 333.97097 -331.74646 366.7718 -408.81316 0 1335800 -408.81383 -408.81383 -49.785745 -70.745016 -18.397237 -60.214983 -408.81383 0 1335900 -408.81387 -408.81387 2.3582239 3.4728566 3.4245182 0.17729687 -408.81387 0 1336000 -408.81387 -408.81387 0.7226825 0.45635898 0.16979149 1.541897 -408.81387 0 1336100 -408.81387 -408.81387 1.0534098 0.37788069 1.1328231 1.6495258 -408.81387 0 1336200 -408.81387 -408.81387 0.0056320284 -0.022592061 -0.051804203 0.09129235 -408.81387 0 1336216 -408.81387 -408.81387 -0.2018706 -0.21841801 -0.15774176 -0.22945203 -408.81387 0 Loop time of 0.574681 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.813158045 -408.813873625 -408.813873625 Force two-norm initial, final = 0.519666 0.000305693 Force max component initial, final = 0.313554 0.00019614 Final line search alpha, max atom move = 1 0.00019614 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47984 | 0.47984 | 0.47984 | 0.0 | 83.50 Neigh | 0.032824 | 0.032824 | 0.032824 | 0.0 | 5.71 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 2.87 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.08 Other | | 0.04494 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 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 : 1336216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336216 -408.75426 -408.75426 215.00959 266.09937 -277.48396 656.41337 -408.75426 0 1336300 -408.75633 -408.75633 4.3519828 1.4109326 9.9969313 1.6480844 -408.75633 0 1336400 -408.75633 -408.75633 -1.0522023 -0.53914778 -0.34289261 -2.2745665 -408.75633 0 1336500 -408.75633 -408.75633 -0.11556513 0.2487105 -0.16287798 -0.43252789 -408.75633 0 1336600 -408.75633 -408.75633 -0.42274244 -0.69196089 -0.65053398 0.074267535 -408.75633 0 1336700 -408.75633 -408.75633 -0.0020382948 0.0011788983 0.0016481108 -0.0089418937 -408.75633 0 1336768 -408.75633 -408.75633 -1.0248248e-05 1.2960273e-05 -3.0089926e-05 -1.3615092e-05 -408.75633 0 Loop time of 0.659921 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 = -408.754257376 -408.756328947 -408.756328947 Force two-norm initial, final = 0.674406 8.80598e-08 Force max component initial, final = 0.561218 2.57371e-08 Final line search alpha, max atom move = 1 2.57371e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56651 | 0.56651 | 0.56651 | 0.0 | 85.85 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 3.38 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 2.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.05227 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336768 -408.67261 -408.67261 304.39672 187.93557 -210.47834 935.73293 -408.67261 0 1336800 -408.6763 -408.6763 -20.8197 -1.7755433 -10.036087 -50.64747 -408.6763 0 1336900 -408.67662 -408.67662 2.583537 2.5459858 2.492726 2.7118993 -408.67662 0 1337000 -408.67662 -408.67662 -0.10069945 -2.8533578 -0.36454376 2.9158032 -408.67662 0 1337100 -408.67662 -408.67662 -0.18029421 -0.19303205 -0.13817814 -0.20967243 -408.67662 0 1337200 -408.67662 -408.67662 -3.2953352e-05 -0.00019569639 -0.00017118813 0.00026802446 -408.67662 0 1337208 -408.67662 -408.67662 -0.0040520643 -0.0043895757 -0.0059325858 -0.0018340316 -408.67662 0 Loop time of 0.543387 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672614293 -408.676623588 -408.676623588 Force two-norm initial, final = 0.87297 6.514e-06 Force max component initial, final = 0.800154 5.07516e-06 Final line search alpha, max atom move = 1 5.07516e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44856 | 0.44856 | 0.44856 | 0.0 | 82.55 Neigh | 0.036752 | 0.036752 | 0.036752 | 0.0 | 6.76 Comm | 0.015755 | 0.015755 | 0.015755 | 0.0 | 2.90 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.04177 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 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 : 1337208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337208 -408.57467 -408.57467 375.1229 105.62313 -142.4704 1162.216 -408.57467 0 1337300 -408.58023 -408.58023 -42.558336 -27.874997 -73.638274 -26.161737 -408.58023 0 1337400 -408.58026 -408.58026 -7.4435768 -3.9359118 -10.408659 -7.9861593 -408.58026 0 1337500 -408.58026 -408.58026 -0.093836359 -0.11347889 -0.057202242 -0.11082795 -408.58026 0 1337600 -408.58026 -408.58026 0.039902825 0.052660017 0.037791371 0.029257087 -408.58026 0 1337688 -408.58026 -408.58026 0.00015916635 0.00063237626 7.7959826e-05 -0.00023283704 -408.58026 0 Loop time of 0.585847 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.574673431 -408.580262241 -408.580262241 Force two-norm initial, final = 1.05222 7.57949e-07 Force max component initial, final = 0.994046 5.41097e-07 Final line search alpha, max atom move = 1 5.41097e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48793 | 0.48793 | 0.48793 | 0.0 | 83.29 Neigh | 0.035525 | 0.035525 | 0.035525 | 0.0 | 6.06 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 2.88 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.08 Other | | 0.04499 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1337688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337688 -408.46774 -408.46774 420.60662 30.399092 -81.488313 1312.9091 -408.46774 0 1337700 -408.47385 -408.47385 -139.35192 -281.66355 -293.84234 157.45013 -408.47385 0 1337800 -408.47509 -408.47509 -0.61898948 -1.366031 0.71241811 -1.2033555 -408.47509 0 1337900 -408.4751 -408.4751 0.995261 -0.15017989 1.8591814 1.2767814 -408.4751 0 1338000 -408.4751 -408.4751 0.61827959 1.9435266 -0.52674536 0.43805751 -408.4751 0 1338100 -408.4751 -408.4751 -0.1094176 0.34678275 -0.1733969 -0.50163866 -408.4751 0 1338200 -408.4751 -408.4751 -0.0031256795 -0.045104973 0.058277441 -0.022549507 -408.4751 0 1338300 -408.4751 -408.4751 0.090204834 0.10033437 0.026874283 0.14340585 -408.4751 0 1338383 -408.4751 -408.4751 -0.0031771397 0.035024377 -0.0071191717 -0.037436625 -408.4751 0 Loop time of 0.819433 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.467739179 -408.47510447 -408.47510447 Force two-norm initial, final = 1.17757 4.5379e-05 Force max component initial, final = 1.12326 3.20211e-05 Final line search alpha, max atom move = 1 3.20211e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6918 | 0.6918 | 0.6918 | 0.0 | 84.42 Neigh | 0.040972 | 0.040972 | 0.040972 | 0.0 | 5.00 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 2.81 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.08 Other | | 0.06282 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 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 : 1338383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338383 -408.35907 -408.35907 443.18151 -29.192635 -32.315539 1391.0527 -408.35907 0 1338400 -408.36602 -408.36602 -34.361523 -39.784809 -71.982555 8.6827954 -408.36602 0 1338500 -408.36704 -408.36704 2.4372611 2.7722182 5.8983593 -1.3587941 -408.36704 0 1338600 -408.36705 -408.36705 0.047462216 0.091024517 -0.3535116 0.40487373 -408.36705 0 1338700 -408.36705 -408.36705 0.17070805 -0.12338544 0.14150035 0.49400923 -408.36705 0 1338800 -408.36705 -408.36705 -0.0804383 -0.27969296 0.0080819001 0.03029616 -408.36705 0 1338809 -408.36705 -408.36705 0.0002960871 0.0051131239 0.0048021468 -0.0090270094 -408.36705 0 Loop time of 0.513867 on 1 procs for 426 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 = -408.359070008 -408.367050873 -408.367050873 Force two-norm initial, final = 1.24398 1.98397e-05 Force max component initial, final = 1.19052 7.72395e-06 Final line search alpha, max atom move = 1 7.72395e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42786 | 0.42786 | 0.42786 | 0.0 | 83.26 Neigh | 0.031724 | 0.031724 | 0.031724 | 0.0 | 6.17 Comm | 0.014571 | 0.014571 | 0.014571 | 0.0 | 2.84 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.08 Other | | 0.03919 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 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 : 1338809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338809 -408.25414 -408.25414 440.86005 -67.942393 9.7811856 1380.7414 -408.25414 0 1338900 -408.26182 -408.26182 1.5263322 11.571375 12.186105 -19.178484 -408.26182 0 1339000 -408.26188 -408.26188 -1.1056078 -0.88525558 -1.4207293 -1.0108384 -408.26188 0 1339100 -408.26188 -408.26188 2.4703695 0.079729525 3.8853111 3.4460679 -408.26188 0 1339200 -408.26188 -408.26188 0.8367574 0.29296808 2.0047801 0.21252405 -408.26188 0 1339300 -408.26188 -408.26188 0.64161017 1.0472344 0.14273901 0.73485714 -408.26188 0 1339400 -408.26188 -408.26188 0.50873167 0.14776259 0.81743494 0.56099749 -408.26188 0 1339500 -408.26188 -408.26188 0.079740022 0.13682097 0.035594149 0.066804944 -408.26188 0 1339600 -408.26188 -408.26188 0.033652478 0.041931562 0.037714733 0.021311139 -408.26188 0 1339609 -408.26188 -408.26188 0.0066535147 0.010919087 0.00081831309 0.0082231445 -408.26188 0 Loop time of 0.954097 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.254135499 -408.261877862 -408.261877862 Force two-norm initial, final = 1.23485 1.32515e-05 Force max component initial, final = 1.18214 9.35414e-06 Final line search alpha, max atom move = 1 9.35414e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80906 | 0.80906 | 0.80906 | 0.0 | 84.80 Neigh | 0.043622 | 0.043622 | 0.043622 | 0.0 | 4.57 Comm | 0.026348 | 0.026348 | 0.026348 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.08 Other | | 0.07414 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339609 -408.15792 -408.15792 412.585 -97.863915 28.83945 1306.7795 -408.15792 0 1339700 -408.16478 -408.16478 -2.4208812 -10.807563 -1.7777 5.3226195 -408.16478 0 1339800 -408.16478 -408.16478 0.29351912 0.43446192 2.0026293 -1.5565339 -408.16478 0 1339900 -408.16478 -408.16478 0.096195441 0.12801134 -0.056524293 0.21709928 -408.16478 0 1340000 -408.16478 -408.16478 -0.029272153 -0.032117916 -0.023920275 -0.031778267 -408.16478 0 1340100 -408.16478 -408.16478 -0.00012528647 -0.00026551695 8.213563e-05 -0.00019247809 -408.16478 0 1340200 -408.16478 -408.16478 -1.907891e-06 -1.2302486e-06 -1.9561231e-06 -2.5373014e-06 -408.16478 0 1340293 -408.16478 -408.16478 5.7962237e-09 2.5767478e-11 2.0561243e-08 -3.1983395e-09 -408.16478 0 Loop time of 0.799685 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.157918272 -408.164783024 -408.164783024 Force two-norm initial, final = 1.17002 2.46872e-11 Force max component initial, final = 1.11925 1.76166e-11 Final line search alpha, max atom move = 1 1.76166e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68007 | 0.68007 | 0.68007 | 0.0 | 85.04 Neigh | 0.033995 | 0.033995 | 0.033995 | 0.0 | 4.25 Comm | 0.022249 | 0.022249 | 0.022249 | 0.0 | 2.78 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.08 Other | | 0.06259 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 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 : 1340293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340293 -408.07216 -408.07216 374.65483 -109.54221 39.697536 1193.8092 -408.07216 0 1340300 -408.07602 -408.07602 -20.79402 -55.476018 114.6915 -121.59754 -408.07602 0 1340400 -408.07781 -408.07781 -9.3952994 -2.4685714 -24.441092 -1.2762348 -408.07781 0 1340500 -408.07784 -408.07784 -0.95004561 -1.6903361 -0.24487715 -0.91492357 -408.07784 0 1340600 -408.07784 -408.07784 -0.029081673 0.037579607 -0.065727625 -0.059097001 -408.07784 0 1340700 -408.07784 -408.07784 6.1572672e-05 0.012535886 -0.0018319215 -0.010519246 -408.07784 0 1340800 -408.07784 -408.07784 -4.2434466e-07 8.5845659e-06 -1.152754e-05 1.6699401e-06 -408.07784 0 1340805 -408.07784 -408.07784 -1.2591963e-05 2.127557e-05 -5.4687738e-05 -4.3637217e-06 -408.07784 0 Loop time of 0.649332 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.072160276 -408.077837733 -408.077837733 Force two-norm initial, final = 1.06979 5.08865e-08 Force max component initial, final = 1.02288 4.68723e-08 Final line search alpha, max atom move = 1 4.68723e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 81.92 Neigh | 0.045805 | 0.045805 | 0.045805 | 0.0 | 7.05 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.97 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.09 Other | | 0.05162 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1340805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340805 -407.99788 -407.99788 330.04288 -105.40275 44.906617 1050.6248 -407.99788 0 1340900 -408.00166 -408.00166 -6.4708264 1.5485932 -13.231954 -7.729118 -408.00166 0 1341000 -408.0017 -408.0017 -0.15987627 -0.087447409 -0.19628174 -0.19589967 -408.0017 0 1341100 -408.0017 -408.0017 -0.17255209 -0.22877891 -0.17163677 -0.11724059 -408.0017 0 1341200 -408.0017 -408.0017 0.0042831907 -0.0021406386 -0.015047633 0.030037843 -408.0017 0 1341300 -408.0017 -408.0017 -0.0010775384 0.00058608811 -0.0034477811 -0.00037092204 -408.0017 0 1341400 -408.0017 -408.0017 -0.0001083381 -0.00011894816 -8.556235e-05 -0.0001205038 -408.0017 0 1341500 -408.0017 -408.0017 -2.0660817e-07 -7.7703273e-07 -1.3314044e-07 2.9034866e-07 -408.0017 0 1341563 -408.0017 -408.0017 2.9037958e-08 7.8293949e-08 -6.8805622e-08 7.7625548e-08 -408.0017 0 Loop time of 0.874123 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.997879033 -408.001696584 -408.001696584 Force two-norm initial, final = 0.941929 1.15151e-10 Force max component initial, final = 0.900522 6.71396e-11 Final line search alpha, max atom move = 1 6.71396e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73562 | 0.73562 | 0.73562 | 0.0 | 84.15 Neigh | 0.043456 | 0.043456 | 0.043456 | 0.0 | 4.97 Comm | 0.024938 | 0.024938 | 0.024938 | 0.0 | 2.85 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.08 Other | | 0.06924 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 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 : 1341563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341563 -407.93569 -407.93569 276.7139 -99.609051 43.572389 886.17837 -407.93569 0 1341564 -407.93569 -407.93569 276.7139 -99.609051 43.572389 886.17837 -407.93569 0 Loop time of 0.0256391 on 1 procs for 1 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.935692933 -407.935692933 -407.935692933 Force two-norm initial, final = 0.795259 0.795259 Force max component initial, final = 0.759822 0.759822 Final line search alpha, max atom move = 1.25513e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02196 | 0.02196 | 0.02196 | 0.0 | 85.65 Neigh | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 3.49 Comm | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.00203 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 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 : 1341564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341564 -407.87789 -407.87789 518.35845 -192.86504 85.933234 1662.0072 -407.87789 0 1341586 -407.88717 -407.88717 -137.48413 -86.921366 -218.13495 -107.39607 -407.88717 0 Loop time of 0.0505009 on 1 procs for 22 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.877889519 -407.887171486 -407.887171486 Force two-norm initial, final = 1.49214 0.230706 Force max component initial, final = 1.42503 0.187116 Final line search alpha, max atom move = 1.51922e-07 2.84269e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037871 | 0.037871 | 0.037871 | 0.0 | 74.99 Neigh | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 15.16 Comm | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.07 Other | | 0.003294 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1341586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341586 -407.84679 -407.84679 36.21068 -154.48525 -186.98756 450.10485 -407.84679 0 1341600 -407.84868 -407.84868 -112.58801 -282.33694 -31.776188 -23.650911 -407.84868 0 1341617 -407.84927 -407.84927 76.161147 48.314544 -21.073327 201.24222 -407.84927 0 Loop time of 0.0722589 on 1 procs for 31 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.846787732 -407.849271346 -407.849271346 Force two-norm initial, final = 0.474135 0.187557 Force max component initial, final = 0.386152 0.172637 Final line search alpha, max atom move = 2.92496e-07 5.04956e-08 Iterations, force evaluations = 31 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051572 | 0.051572 | 0.051572 | 0.0 | 71.37 Neigh | 0.013247 | 0.013247 | 0.013247 | 0.0 | 18.33 Comm | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 3.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.10 Other | | 0.00487 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1341617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341617 -407.82285 -407.82285 191.34874 3.535342 0.10021204 570.41066 -407.82285 0 1341700 -407.82526 -407.82526 20.93809 3.1543242 48.394667 11.265277 -407.82526 0 1341800 -407.8254 -407.8254 4.0460365 3.4979302 9.5824257 -0.94224624 -407.8254 0 1341900 -407.8254 -407.8254 -0.11161401 0.73412445 0.62141506 -1.6903815 -407.8254 0 1342000 -407.8254 -407.8254 1.9488761 1.5209669 2.1893364 2.1363248 -407.8254 0 1342100 -407.8254 -407.8254 0.025609384 0.027998463 -0.26697764 0.31580733 -407.8254 0 1342200 -407.8254 -407.8254 -0.0024909374 -0.0045476278 -0.0092693253 0.0063441409 -407.8254 0 1342300 -407.8254 -407.8254 -0.028150758 -0.03175738 -0.02780121 -0.024893683 -407.8254 0 1342400 -407.8254 -407.8254 -1.0056527e-06 -9.1591997e-07 -8.2126098e-07 -1.2797773e-06 -407.8254 0 1342500 -407.8254 -407.8254 -6.8769625e-08 -8.6880854e-08 -2.7638968e-08 -9.1789052e-08 -407.8254 0 1342523 -407.8254 -407.8254 1.4156613e-09 1.2440395e-08 -9.4228393e-09 1.2294279e-09 -407.8254 0 Loop time of 1.04571 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.822853079 -407.825404182 -407.825404182 Force two-norm initial, final = 0.506071 1.49414e-11 Force max component initial, final = 0.48938 1.06754e-11 Final line search alpha, max atom move = 1 1.06754e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88368 | 0.88368 | 0.88368 | 0.0 | 84.50 Neigh | 0.048274 | 0.048274 | 0.048274 | 0.0 | 4.62 Comm | 0.029554 | 0.029554 | 0.029554 | 0.0 | 2.83 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.08313 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1342523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342523 -407.81344 -407.81344 52.420899 -20.428745 9.7705947 167.92085 -407.81344 0 1342600 -407.81356 -407.81356 9.3636701 5.6033486 4.4614983 18.026163 -407.81356 0 1342700 -407.81356 -407.81356 0.010583584 -0.057070603 -0.0062734837 0.095094837 -407.81356 0 1342800 -407.81356 -407.81356 0.00033459981 0.0020834882 -0.0009715621 -0.00010812671 -407.81356 0 1342900 -407.81356 -407.81356 -2.4512379e-07 -7.3235345e-07 -7.9634357e-07 7.9332563e-07 -407.81356 0 1342936 -407.81356 -407.81356 -1.9292826e-08 -8.0544912e-07 5.709203e-07 1.7665034e-07 -407.81356 0 Loop time of 0.462284 on 1 procs for 413 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 = -407.81344132 -407.81355646 -407.81355646 Force two-norm initial, final = 0.150755 9.60655e-10 Force max component initial, final = 0.144096 6.91226e-10 Final line search alpha, max atom move = 1 6.91226e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39446 | 0.39446 | 0.39446 | 0.0 | 85.33 Neigh | 0.017737 | 0.017737 | 0.017737 | 0.0 | 3.84 Comm | 0.013022 | 0.013022 | 0.013022 | 0.0 | 2.82 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.0366 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1342936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342936 -407.81433 -407.81433 -3.3839484 2.072876 -1.3912021 -10.833519 -407.81433 0 1343000 -407.81433 -407.81433 0.68257165 0.70553008 0.94198898 0.4001959 -407.81433 0 1343100 -407.81433 -407.81433 -0.01091653 -0.013050687 -0.038041705 0.018342802 -407.81433 0 1343200 -407.81433 -407.81433 -2.8297614e-05 6.840948e-05 7.8591902e-05 -0.00023189422 -407.81433 0 1343300 -407.81433 -407.81433 -8.4694699e-06 -1.1048625e-05 -5.958596e-06 -8.4011888e-06 -407.81433 0 1343380 -407.81433 -407.81433 1.7675314e-08 1.8633335e-08 2.1671001e-08 1.2721606e-08 -407.81433 0 Loop time of 0.485228 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.814326026 -407.814326512 -407.814326512 Force two-norm initial, final = 0.00987912 2.90161e-11 Force max component initial, final = 0.00929701 1.85974e-11 Final line search alpha, max atom move = 1 1.85974e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42959 | 0.42959 | 0.42959 | 0.0 | 88.53 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.19 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.69 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.08 Other | | 0.04117 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1343380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343380 -407.82757 -407.82757 -58.282462 23.91864 -12.397095 -186.36893 -407.82757 0 1343400 -407.8277 -407.8277 3.0548804 -0.66588738 6.7477364 3.0827922 -407.8277 0 1343500 -407.82772 -407.82772 -0.56655636 -0.57209581 -0.50754036 -0.6200329 -407.82772 0 1343600 -407.82772 -407.82772 -0.0076067527 -0.021041703 -0.031536271 0.029757717 -407.82772 0 1343700 -407.82772 -407.82772 -0.0020160692 -0.017817856 -0.0053386235 0.017108271 -407.82772 0 1343710 -407.82772 -407.82772 -0.0011555364 -0.0021547155 -0.0020053205 0.00069342673 -407.82772 0 Loop time of 0.377063 on 1 procs for 330 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 = -407.827570329 -407.827715547 -407.827715547 Force two-norm initial, final = 0.167512 4.29932e-06 Force max component initial, final = 0.159936 1.84894e-06 Final line search alpha, max atom move = 1 1.84894e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3171 | 0.3171 | 0.3171 | 0.0 | 84.10 Neigh | 0.018113 | 0.018113 | 0.018113 | 0.0 | 4.80 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 2.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.08 Other | | 0.03061 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1343710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343710 -407.85323 -407.85323 -112.00742 44.442192 -22.721389 -357.74305 -407.85323 0 1343800 -407.85435 -407.85435 5.705993 13.871534 -14.897385 18.143831 -407.85435 0 1343900 -407.85436 -407.85436 -0.040897483 -0.012259114 -0.012628339 -0.097804996 -407.85436 0 1344000 -407.85436 -407.85436 -0.0014830202 0.062895585 -0.064218196 -0.0031264504 -407.85436 0 1344100 -407.85436 -407.85436 3.0036138e-07 0.0002223822 -0.00023816682 1.6685707e-05 -407.85436 0 1344193 -407.85436 -407.85436 2.8184334e-07 2.7571459e-07 2.8158089e-07 2.8823452e-07 -407.85436 0 Loop time of 0.56984 on 1 procs for 483 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 = -407.853233077 -407.854358687 -407.854358687 Force two-norm initial, final = 0.321361 4.48965e-10 Force max component initial, final = 0.306983 2.47344e-10 Final line search alpha, max atom move = 1 2.47344e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48362 | 0.48362 | 0.48362 | 0.0 | 84.87 Neigh | 0.022881 | 0.022881 | 0.022881 | 0.0 | 4.02 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 2.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.08 Other | | 0.04662 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1344193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344193 -407.89202 -407.89202 -164.39864 63.002769 -31.78542 -524.41326 -407.89202 0 1344200 -407.89283 -407.89283 -28.260172 -45.502456 -38.447218 -0.83084019 -407.89283 0 1344300 -407.8932 -407.8932 -12.650772 -16.151471 -26.257475 4.4566304 -407.8932 0 1344400 -407.8932 -407.8932 -1.3791613 -2.1028502 -0.30793596 -1.7266979 -407.8932 0 1344500 -407.8932 -407.8932 0.29206674 0.083925705 0.26315896 0.52911556 -407.8932 0 1344600 -407.8932 -407.8932 0.017533645 -0.031128988 0.029123039 0.054606883 -407.8932 0 1344700 -407.8932 -407.8932 -0.00070779672 -0.006178741 0.010653633 -0.0065982822 -407.8932 0 1344800 -407.8932 -407.8932 -0.0019002223 -0.0049827742 0.015529112 -0.016247005 -407.8932 0 1344900 -407.8932 -407.8932 -8.5848226e-06 -2.9747446e-05 1.3267858e-05 -9.2748802e-06 -407.8932 0 1345000 -407.8932 -407.8932 -2.543164e-09 2.2788962e-08 -4.0586611e-08 1.0168157e-08 -407.8932 0 1345048 -407.8932 -407.8932 7.9079482e-08 1.1870874e-07 4.260695e-08 7.5922757e-08 -407.8932 0 Loop time of 1.01745 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.892023114 -407.893203498 -407.893203498 Force two-norm initial, final = 0.470834 1.26777e-10 Force max component initial, final = 0.449946 1.01826e-10 Final line search alpha, max atom move = 1 1.01826e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86966 | 0.86966 | 0.86966 | 0.0 | 85.47 Neigh | 0.033687 | 0.033687 | 0.033687 | 0.0 | 3.31 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.08 Other | | 0.08448 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 1345048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345048 -407.94365 -407.94365 -219.85499 70.415077 -39.456443 -690.5236 -407.94365 0 1345100 -407.94565 -407.94565 -24.060904 -31.931171 -13.001739 -27.249803 -407.94565 0 1345200 -407.94571 -407.94571 -1.4228359 -4.5413732 -0.30316144 0.57602704 -407.94571 0 1345300 -407.94571 -407.94571 -0.050026942 0.19028294 -0.30480154 -0.035562227 -407.94571 0 1345400 -407.94571 -407.94571 -0.00030899055 -0.00014204403 -0.0020264238 0.0012414962 -407.94571 0 1345500 -407.94571 -407.94571 -1.4888311e-07 -4.1003889e-07 -6.274302e-07 5.9081975e-07 -407.94571 0 1345556 -407.94571 -407.94571 -5.3702486e-09 -5.2822331e-09 -4.4041609e-09 -6.4243518e-09 -407.94571 0 Loop time of 0.601802 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.943648576 -407.945707274 -407.945707274 Force two-norm initial, final = 0.618539 1.29089e-11 Force max component initial, final = 0.592359 5.51136e-12 Final line search alpha, max atom move = 1 5.51136e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50371 | 0.50371 | 0.50371 | 0.0 | 83.70 Neigh | 0.031937 | 0.031937 | 0.031937 | 0.0 | 5.31 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 2.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.08 Other | | 0.04807 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 1345556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345556 -408.0071 -408.0071 -262.76138 88.937329 -43.253386 -833.96809 -408.0071 0 1345600 -408.01021 -408.01021 27.437685 14.027791 5.1228353 63.162429 -408.01021 0 1345700 -408.01037 -408.01037 -8.5360076 2.2258021 -23.54707 -4.2867543 -408.01037 0 1345800 -408.01038 -408.01038 -0.50416628 0.29407415 -1.814577 0.0080040475 -408.01038 0 1345900 -408.01038 -408.01038 -0.25039145 -0.18032934 -0.37881743 -0.19202759 -408.01038 0 1346000 -408.01038 -408.01038 -0.0034714844 0.0099971696 -0.029235365 0.0088237422 -408.01038 0 1346100 -408.01038 -408.01038 -0.0014870717 -0.00097659558 -0.0022331148 -0.0012515047 -408.01038 0 1346135 -408.01038 -408.01038 0.00027561071 0.00021339536 0.00031534033 0.00029809644 -408.01038 0 Loop time of 0.724775 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.007103786 -408.010375649 -408.010375649 Force two-norm initial, final = 0.747736 5.02958e-07 Force max component initial, final = 0.715236 2.70378e-07 Final line search alpha, max atom move = 1 2.70378e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59215 | 0.59215 | 0.59215 | 0.0 | 81.70 Neigh | 0.052303 | 0.052303 | 0.052303 | 0.0 | 7.22 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 3.02 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.08 Other | | 0.05776 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1346135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346135 -408.08319 -408.08319 -307.71512 90.473174 -43.726306 -969.89224 -408.08319 0 1346200 -408.08734 -408.08734 17.212706 38.535547 -4.5584352 17.661006 -408.08734 0 1346300 -408.08742 -408.08742 0.5890641 -0.70018637 3.2366794 -0.76930069 -408.08742 0 1346400 -408.08742 -408.08742 -0.5117052 0.61332699 -1.123738 -1.0247046 -408.08742 0 1346500 -408.08742 -408.08742 0.020970669 0.07597448 -0.026718979 0.013656505 -408.08742 0 1346600 -408.08742 -408.08742 -0.0061101707 -0.05569724 -0.020292841 0.057659569 -408.08742 0 1346679 -408.08742 -408.08742 0.0027518098 0.00063245124 0.0066888699 0.00093410836 -408.08742 0 Loop time of 0.639732 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.083186172 -408.087420336 -408.087420336 Force two-norm initial, final = 0.868638 1.52611e-05 Force max component initial, final = 0.831567 5.73326e-06 Final line search alpha, max atom move = 1 5.73326e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52818 | 0.52818 | 0.52818 | 0.0 | 82.56 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 6.58 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 2.92 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.08 Other | | 0.05014 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 1346679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346679 -408.17027 -408.17027 -344.00621 91.244607 -38.424045 -1084.8392 -408.17027 0 1346700 -408.17493 -408.17493 39.633147 -15.857306 58.296287 76.460462 -408.17493 0 1346800 -408.17566 -408.17566 -26.194804 -41.913246 -38.047712 1.3765462 -408.17566 0 1346900 -408.17567 -408.17567 -0.31200289 -2.3568586 0.17397833 1.2468717 -408.17567 0 1347000 -408.17567 -408.17567 0.76521052 0.15995652 1.4118307 0.72384432 -408.17567 0 1347100 -408.17567 -408.17567 -0.04298511 0.017342289 -0.15644479 0.010147172 -408.17567 0 1347200 -408.17567 -408.17567 -0.066086869 -0.15423635 -0.04224395 -0.0017803047 -408.17567 0 1347300 -408.17567 -408.17567 -0.077095752 -0.11138083 -0.028180965 -0.091725457 -408.17567 0 1347400 -408.17567 -408.17567 0.008977851 0.076456591 -0.11263938 0.063116341 -408.17567 0 1347500 -408.17567 -408.17567 0.00070100081 0.00010692692 0.0012551638 0.00074091167 -408.17567 0 1347600 -408.17567 -408.17567 2.9274692e-06 -1.4757713e-05 2.4637606e-05 -1.0974859e-06 -408.17567 0 1347629 -408.17567 -408.17567 -8.0388875e-07 -9.0354431e-07 -8.4628006e-07 -6.6184188e-07 -408.17567 0 Loop time of 1.10293 on 1 procs for 950 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.17027132 -408.17566633 -408.17566633 Force two-norm initial, final = 0.971002 1.46089e-09 Force max component initial, final = 0.92981 7.74006e-10 Final line search alpha, max atom move = 1 7.74006e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94438 | 0.94438 | 0.94438 | 0.0 | 85.62 Neigh | 0.037958 | 0.037958 | 0.037958 | 0.0 | 3.44 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.08 Other | | 0.0889 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347629 -408.26737 -408.26737 -374.30457 77.955678 -28.31019 -1172.5592 -408.26737 0 1347700 -408.27366 -408.27366 -12.040374 -33.099837 5.7785041 -8.7997879 -408.27366 0 1347800 -408.27379 -408.27379 -0.30322941 -0.26598367 -0.74070001 0.096995441 -408.27379 0 1347900 -408.27379 -408.27379 1.2923705 1.4879806 1.6858524 0.70327845 -408.27379 0 1348000 -408.27379 -408.27379 -0.51133765 -0.48298629 -0.6049278 -0.44609885 -408.27379 0 1348100 -408.27379 -408.27379 -0.0089268547 -0.060197565 0.44674009 -0.41332309 -408.27379 0 1348200 -408.27379 -408.27379 0.0042074323 0.0079144899 0.0062015124 -0.0014937054 -408.27379 0 1348300 -408.27379 -408.27379 -9.9347872e-06 -1.4691991e-05 -5.0164748e-05 3.5052377e-05 -408.27379 0 1348400 -408.27379 -408.27379 3.4321922e-08 4.4463101e-09 7.957795e-08 1.8941507e-08 -408.27379 0 1348427 -408.27379 -408.27379 -2.9017463e-09 1.8880612e-09 -2.8417888e-09 -7.7515114e-09 -408.27379 0 Loop time of 0.915285 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.267365257 -408.273790288 -408.273790288 Force two-norm initial, final = 1.04856 8.01449e-12 Force max component initial, final = 1.00463 6.64243e-12 Final line search alpha, max atom move = 1 6.64243e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77998 | 0.77998 | 0.77998 | 0.0 | 85.22 Neigh | 0.035267 | 0.035267 | 0.035267 | 0.0 | 3.85 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 2.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.08 Other | | 0.07352 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 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 : 1348427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348427 -408.37163 -408.37163 -391.6774 53.530141 -6.906212 -1221.6561 -408.37163 0 1348500 -408.37855 -408.37855 34.836919 73.30756 -56.872336 88.075533 -408.37855 0 1348600 -408.37874 -408.37874 1.3041606 1.095231 -0.40923818 3.2264889 -408.37874 0 1348700 -408.37875 -408.37875 -2.4801561 -3.749226 -1.4813266 -2.2099158 -408.37875 0 1348800 -408.37875 -408.37875 -0.15097338 -0.14301981 -0.49532669 0.18542637 -408.37875 0 1348900 -408.37875 -408.37875 -0.20663083 0.060645155 0.037218505 -0.71775614 -408.37875 0 1349000 -408.37875 -408.37875 -0.18694749 -0.23281361 0.0095373135 -0.33756617 -408.37875 0 1349100 -408.37875 -408.37875 -0.25362638 -0.39999964 -0.076840319 -0.28403919 -408.37875 0 1349191 -408.37875 -408.37875 -0.069334177 -0.081775977 -0.031380137 -0.094846417 -408.37875 0 Loop time of 0.883311 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.371634506 -408.378745795 -408.378745795 Force two-norm initial, final = 1.09172 0.000110793 Force max component initial, final = 1.04629 8.12475e-05 Final line search alpha, max atom move = 1 8.12475e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74495 | 0.74495 | 0.74495 | 0.0 | 84.34 Neigh | 0.042138 | 0.042138 | 0.042138 | 0.0 | 4.77 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 2.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.07017 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 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 : 1349191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349191 -408.47884 -408.47884 -392.35907 15.568548 27.957871 -1220.6036 -408.47884 0 1349200 -408.48426 -408.48426 -347.14577 204.42118 -544.05234 -701.80616 -408.48426 0 1349300 -408.48601 -408.48601 3.5801293 -0.80040201 37.244815 -25.704025 -408.48601 0 1349400 -408.48607 -408.48607 -1.1465596 2.1093763 -2.6295285 -2.9195266 -408.48607 0 1349500 -408.48607 -408.48607 -0.13679807 -0.061303318 -0.24460461 -0.10448628 -408.48607 0 1349600 -408.48607 -408.48607 -0.10987388 -0.15009643 -0.076559049 -0.10296616 -408.48607 0 1349700 -408.48607 -408.48607 0.00041794119 0.00065972174 -9.1565655e-05 0.00068566749 -408.48607 0 1349760 -408.48607 -408.48607 0.00011938907 -0.0012758717 0.00042506953 0.0012089694 -408.48607 0 Loop time of 0.732275 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 = -408.478839627 -408.486073653 -408.486073653 Force two-norm initial, final = 1.09103 1.82409e-06 Force max component initial, final = 1.04499 1.09167e-06 Final line search alpha, max atom move = 1 1.09167e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58487 | 0.58487 | 0.58487 | 0.0 | 79.87 Neigh | 0.067303 | 0.067303 | 0.067303 | 0.0 | 9.19 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 3.07 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.05693 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 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 : 1349760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349760 -408.58357 -408.58357 -374.60608 -38.539819 73.429757 -1158.7082 -408.58357 0 1349800 -408.58982 -408.58982 -90.871901 -36.330266 -108.74931 -127.53613 -408.58982 0 1349900 -408.5902 -408.5902 -12.251475 -12.852457 -12.279549 -11.622418 -408.5902 0 1350000 -408.5902 -408.5902 0.23222947 1.5786536 -1.9865878 1.1046226 -408.5902 0 1350100 -408.5902 -408.5902 0.36332734 0.84190242 -0.16696613 0.41504574 -408.5902 0 1350200 -408.5902 -408.5902 -0.00081859401 -0.010835884 -0.0045529313 0.012933033 -408.5902 0 1350300 -408.5902 -408.5902 0.0010947706 0.0014244302 0.00044383581 0.0014160456 -408.5902 0 1350400 -408.5902 -408.5902 -0.00012588096 3.6274291e-05 -0.00020479965 -0.00020911753 -408.5902 0 1350500 -408.5902 -408.5902 -4.1369863e-08 1.4664807e-07 1.9254382e-07 -4.6330148e-07 -408.5902 0 1350600 -408.5902 -408.5902 4.4493675e-09 1.3449959e-08 1.0998996e-09 -1.201756e-09 -408.5902 0 1350659 -408.5902 -408.5902 -5.0161068e-09 -2.2517624e-09 -4.4771059e-09 -8.3194522e-09 -408.5902 0 Loop time of 1.08726 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.583566952 -408.590201576 -408.590201576 Force two-norm initial, final = 1.03874 8.8208e-12 Force max component initial, final = 0.991634 7.12161e-12 Final line search alpha, max atom move = 1 7.12161e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91794 | 0.91794 | 0.91794 | 0.0 | 84.43 Neigh | 0.04933 | 0.04933 | 0.04933 | 0.0 | 4.54 Comm | 0.030962 | 0.030962 | 0.030962 | 0.0 | 2.85 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.08 Other | | 0.08796 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 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 : 1350659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350659 -408.67894 -408.67894 -334.73718 -106.4893 131.05706 -1028.7793 -408.67894 0 1350700 -408.68391 -408.68391 186.54583 302.25086 226.66611 30.720527 -408.68391 0 1350800 -408.68424 -408.68424 -9.1663996 -0.58022473 -21.400821 -5.5181533 -408.68424 0 1350900 -408.68425 -408.68425 -0.5447872 0.88680268 -0.57155129 -1.949613 -408.68425 0 1351000 -408.68425 -408.68425 0.34142048 0.098442039 -0.73708526 1.6629046 -408.68425 0 1351100 -408.68425 -408.68425 0.0073925093 -0.084616185 0.33431521 -0.2275215 -408.68425 0 1351200 -408.68425 -408.68425 0.0017304716 0.0013178897 0.0019895225 0.0018840025 -408.68425 0 1351300 -408.68425 -408.68425 2.0227196e-07 -6.7925016e-07 6.4595473e-07 6.4011132e-07 -408.68425 0 1351393 -408.68425 -408.68425 1.479777e-08 3.8595849e-08 -5.8565499e-09 1.1654011e-08 -408.68425 0 Loop time of 0.873456 on 1 procs for 734 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 = -408.678940072 -408.684248006 -408.684248006 Force two-norm initial, final = 0.932225 7.99377e-11 Force max component initial, final = 0.880146 3.30068e-11 Final line search alpha, max atom move = 1 3.30068e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73333 | 0.73333 | 0.73333 | 0.0 | 83.96 Neigh | 0.044441 | 0.044441 | 0.044441 | 0.0 | 5.09 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.08 Other | | 0.06986 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 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 : 1351393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351393 -408.75769 -408.75769 -272.64433 -183.15777 197.64383 -832.41905 -408.75769 0 1351400 -408.76013 -408.76013 -43.018876 -27.987875 -106.16489 5.0961374 -408.76013 0 1351500 -408.76119 -408.76119 9.2432676 3.1617778 18.512861 6.0551639 -408.76119 0 1351600 -408.76121 -408.76121 0.2579923 0.57854515 -0.2616195 0.45705126 -408.76121 0 1351700 -408.76121 -408.76121 0.069740445 0.16514346 -0.26474327 0.30882115 -408.76121 0 1351800 -408.76121 -408.76121 0.0032528103 -0.0052105971 0.019653221 -0.0046841931 -408.76121 0 1351900 -408.76121 -408.76121 0.030758347 0.028890849 0.040664939 0.022719251 -408.76121 0 1351981 -408.76121 -408.76121 -0.0010095333 -0.0015839003 0.0099814486 -0.011426148 -408.76121 0 Loop time of 0.710595 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.757686735 -408.761207527 -408.761207527 Force two-norm initial, final = 0.78064 1.32528e-05 Force max component initial, final = 0.711954 9.77468e-06 Final line search alpha, max atom move = 1 9.77468e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58287 | 0.58287 | 0.58287 | 0.0 | 82.03 Neigh | 0.050079 | 0.050079 | 0.050079 | 0.0 | 7.05 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 2.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.08 Other | | 0.05577 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 1351981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351981 -408.81374 -408.81374 -192.61878 -259.78328 266.40764 -584.48069 -408.81374 0 1352000 -408.81529 -408.81529 25.870352 7.1639572 36.09683 34.350268 -408.81529 0 1352100 -408.81551 -408.81551 0.25354679 0.13454558 1.3304258 -0.70433099 -408.81551 0 1352200 -408.81551 -408.81551 0.74911818 -0.20012445 2.1458543 0.30162467 -408.81551 0 1352300 -408.81552 -408.81552 0.93684124 1.7549689 0.079370539 0.97618427 -408.81552 0 1352400 -408.81552 -408.81552 -0.086713265 -0.23974667 0.31172676 -0.33211989 -408.81552 0 1352500 -408.81552 -408.81552 -0.0013622427 0.00088268617 -0.0085551623 0.0035857479 -408.81552 0 1352600 -408.81552 -408.81552 -0.00015094078 -0.00020531611 0.00013951835 -0.00038702459 -408.81552 0 1352700 -408.81552 -408.81552 6.378912e-08 6.0845162e-08 5.4590835e-08 7.5931363e-08 -408.81552 0 1352772 -408.81552 -408.81552 -2.5137295e-09 -2.9765584e-09 9.0006103e-10 -5.4646911e-09 -408.81552 0 Loop time of 0.887937 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.813739903 -408.815515082 -408.815515082 Force two-norm initial, final = 0.613124 7.13381e-12 Force max component initial, final = 0.499788 4.67359e-12 Final line search alpha, max atom move = 1 4.67359e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.762 | 0.762 | 0.762 | 0.0 | 85.82 Neigh | 0.028858 | 0.028858 | 0.028858 | 0.0 | 3.25 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 2.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.09 Other | | 0.07157 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352772 -408.84297 -408.84297 -96.928265 -312.55716 329.16633 -307.39397 -408.84297 0 1352800 -408.84348 -408.84348 -4.0108694 -10.010263 -2.4166591 0.39431439 -408.84348 0 1352900 -408.84353 -408.84353 -0.27524012 0.66332404 -1.7733103 0.28426591 -408.84353 0 1353000 -408.84353 -408.84353 -0.0020849897 -0.026945488 0.044828475 -0.024137956 -408.84353 0 1353100 -408.84353 -408.84353 0.001645293 0.01024084 -0.0055122201 0.0002072595 -408.84353 0 1353200 -408.84353 -408.84353 -0.00011256395 -0.00011767986 -0.00011310239 -0.00010690958 -408.84353 0 1353300 -408.84353 -408.84353 1.8302503e-07 5.5807466e-07 -2.3757177e-07 2.285722e-07 -408.84353 0 1353371 -408.84353 -408.84353 -1.1760309e-08 -4.860814e-08 1.6297721e-08 -2.9705073e-09 -408.84353 0 Loop time of 0.699465 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.842966029 -408.843525984 -408.843525984 Force two-norm initial, final = 0.476293 4.4277e-11 Force max component initial, final = 0.281428 4.15651e-11 Final line search alpha, max atom move = 1 4.15651e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60153 | 0.60153 | 0.60153 | 0.0 | 86.00 Neigh | 0.020484 | 0.020484 | 0.020484 | 0.0 | 2.93 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 2.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.05742 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1353371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353371 -408.84862 -408.84862 -18.564679 -371.8397 371.38978 -55.244116 -408.84862 0 1353400 -408.84874 -408.84874 -9.1959043 -11.467252 -6.292571 -9.8278899 -408.84874 0 1353500 -408.84874 -408.84874 0.0065499436 -0.25040371 0.25042338 0.019630159 -408.84874 0 1353600 -408.84874 -408.84874 0.11557257 0.20538003 -0.0016351324 0.14297283 -408.84874 0 1353700 -408.84874 -408.84874 -0.12696789 -0.23606124 -0.035844843 -0.10899758 -408.84874 0 1353800 -408.84874 -408.84874 -2.6198563e-05 9.4156405e-05 6.9234428e-05 -0.00024198652 -408.84874 0 1353900 -408.84874 -408.84874 5.7364523e-07 2.4900129e-07 9.0010941e-07 5.7182498e-07 -408.84874 0 1353918 -408.84874 -408.84874 -2.4490388e-09 -8.8324267e-09 -1.6964916e-08 1.8450227e-08 -408.84874 0 Loop time of 0.632525 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.848624652 -408.848743662 -408.848743662 Force two-norm initial, final = 0.452019 3.98799e-11 Force max component initial, final = 0.31789 1.57736e-11 Final line search alpha, max atom move = 1 1.57736e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55678 | 0.55678 | 0.55678 | 0.0 | 88.02 Neigh | 0.0055647 | 0.0055647 | 0.0055647 | 0.0 | 0.88 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.64 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.05284 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 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 : 1353918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353918 -408.83468 -408.83468 49.831082 -394.01022 387.8524 155.65106 -408.83468 0 1354000 -408.83491 -408.83491 2.1793814 -2.3748037 0.86887992 8.0440679 -408.83491 0 1354100 -408.83491 -408.83491 0.62695155 0.16014478 0.98066038 0.74004948 -408.83491 0 1354200 -408.83491 -408.83491 0.012709651 0.016139863 0.021071938 0.00091715276 -408.83491 0 1354287 -408.83491 -408.83491 0.0018441586 0.0014127854 0.0023401008 0.0017795895 -408.83491 0 Loop time of 0.430878 on 1 procs for 369 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 = -408.834675453 -408.834907563 -408.834907563 Force two-norm initial, final = 0.49291 3.3191e-06 Force max component initial, final = 0.336839 1.99999e-06 Final line search alpha, max atom move = 1 1.99999e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 86.97 Neigh | 0.0074382 | 0.0074382 | 0.0074382 | 0.0 | 1.73 Comm | 0.011841 | 0.011841 | 0.011841 | 0.0 | 2.75 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.08 Other | | 0.03646 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354287 -408.83892 -408.83892 -14.020771 -3.8509809 5.3915739 -43.602907 -408.83892 0 1354300 -408.83893 -408.83893 -1.4219813 -2.7512769 -1.1353827 -0.3792843 -408.83893 0 1354400 -408.83893 -408.83893 -0.51023114 -1.2869321 0.034216956 -0.27797828 -408.83893 0 1354500 -408.83893 -408.83893 -0.046193461 0.0083998579 0.016478476 -0.16345872 -408.83893 0 1354600 -408.83893 -408.83893 -0.040251991 -0.036536493 -0.07531406 -0.0089054201 -408.83893 0 1354700 -408.83893 -408.83893 -0.004431357 0.0076830932 -9.7784047e-05 -0.02087938 -408.83893 0 1354800 -408.83893 -408.83893 -8.6617128e-08 9.0500464e-07 3.8549394e-06 -5.0197954e-06 -408.83893 0 1354863 -408.83893 -408.83893 -2.5331013e-07 -2.1187845e-07 -1.8719878e-07 -3.6085316e-07 -408.83893 0 Loop time of 0.644498 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838923521 -408.838933679 -408.838933679 Force two-norm initial, final = 0.0397089 4.14466e-10 Force max component initial, final = 0.0372774 3.08508e-10 Final line search alpha, max atom move = 1 3.08508e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57106 | 0.57106 | 0.57106 | 0.0 | 88.61 Neigh | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.37 Comm | 0.017079 | 0.017079 | 0.017079 | 0.0 | 2.65 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05327 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1354863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354863 -408.81201 -408.81201 96.79927 -387.46198 382.90923 294.95057 -408.81201 0 1354900 -408.81251 -408.81251 7.6486589 3.7023943 8.3933646 10.850218 -408.81251 0 1355000 -408.81254 -408.81254 4.0403521 6.1624113 3.3163216 2.6423234 -408.81254 0 1355100 -408.81254 -408.81254 0.83428721 -0.28238821 1.1055241 1.6797257 -408.81254 0 1355200 -408.81254 -408.81254 0.7793254 0.28658692 1.4418391 0.60955022 -408.81254 0 1355300 -408.81254 -408.81254 0.015248602 -0.0026220346 0.011488567 0.036879274 -408.81254 0 1355400 -408.81254 -408.81254 8.7913031e-05 0.00040463901 0.00042330309 -0.00056420301 -408.81254 0 1355500 -408.81254 -408.81254 -1.4257861e-06 -1.183305e-06 -1.1134351e-06 -1.9806181e-06 -408.81254 0 1355543 -408.81254 -408.81254 -5.6258348e-08 -7.5355356e-08 6.8850832e-08 -1.6227052e-07 -408.81254 0 Loop time of 0.796377 on 1 procs for 680 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 = -408.812007326 -408.812537023 -408.812537023 Force two-norm initial, final = 0.535835 1.66206e-10 Force max component initial, final = 0.331249 1.38717e-10 Final line search alpha, max atom move = 1 1.38717e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69532 | 0.69532 | 0.69532 | 0.0 | 87.31 Neigh | 0.012951 | 0.012951 | 0.012951 | 0.0 | 1.63 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 2.70 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.0658 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1355543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355543 -408.77771 -408.77771 128.81155 -351.3107 358.1626 379.58276 -408.77771 0 1355600 -408.77846 -408.77846 -7.575719 -2.6554799 -4.3556093 -15.716068 -408.77846 0 1355700 -408.77848 -408.77848 -0.035102632 0.23516587 -0.39701414 0.056540375 -408.77848 0 1355800 -408.77848 -408.77848 0.10030605 -0.19839999 0.69643394 -0.1971158 -408.77848 0 1355900 -408.77848 -408.77848 0.0086948526 0.011907213 0.0051385294 0.0090388151 -408.77848 0 1356000 -408.77848 -408.77848 -3.4829515e-06 -1.9290068e-06 -7.9643048e-06 -5.5554284e-07 -408.77848 0 1356100 -408.77848 -408.77848 -7.1246454e-10 1.8743836e-08 -1.2985759e-08 -7.8954705e-09 -408.77848 0 1356200 -408.77848 -408.77848 -1.2722379e-08 -1.3897311e-08 -2.1046797e-08 -3.2230286e-09 -408.77848 0 1356210 -408.77848 -408.77848 6.4305703e-09 6.8130837e-09 8.4009492e-09 4.077678e-09 -408.77848 0 Loop time of 0.793146 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.777714585 -408.7784811 -408.7784811 Force two-norm initial, final = 0.547675 1.11939e-11 Force max component initial, final = 0.324536 7.18169e-12 Final line search alpha, max atom move = 1 7.18169e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68052 | 0.68052 | 0.68052 | 0.0 | 85.80 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 3.17 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.77 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.08 Other | | 0.06473 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1356210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356210 -408.74381 -408.74381 126.58087 -303.17281 309.50769 373.40771 -408.74381 0 1356300 -408.74456 -408.74456 -4.9611293 -9.3920612 6.0093428 -11.500669 -408.74456 0 1356400 -408.74457 -408.74457 0.15077774 0.20800427 0.072783414 0.17154553 -408.74457 0 1356500 -408.74457 -408.74457 0.0059928446 0.0051694561 0.015524527 -0.0027154492 -408.74457 0 1356600 -408.74457 -408.74457 -1.9601146e-06 0.00022804746 0.00018476694 -0.00041869474 -408.74457 0 1356656 -408.74457 -408.74457 -1.7920285e-07 -2.1923556e-07 -3.2844912e-07 1.0076139e-08 -408.74457 0 Loop time of 0.53084 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.743805843 -408.744565339 -408.744565339 Force two-norm initial, final = 0.500355 3.62255e-10 Force max component initial, final = 0.319286 2.8082e-10 Final line search alpha, max atom move = 1 2.8082e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45034 | 0.45034 | 0.45034 | 0.0 | 84.84 Neigh | 0.022902 | 0.022902 | 0.022902 | 0.0 | 4.31 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 2.83 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.08 Other | | 0.04202 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1356656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356656 -408.71238 -408.71238 121.83215 -237.2281 249.66308 353.06147 -408.71238 0 1356700 -408.71297 -408.71297 -4.0545179 -0.30533464 -5.3991969 -6.4590221 -408.71297 0 1356800 -408.713 -408.713 1.1015633 1.5479368 0.96362772 0.79312526 -408.713 0 1356900 -408.713 -408.713 0.18571029 0.66832942 0.40772228 -0.51892082 -408.713 0 1357000 -408.713 -408.713 0.75515618 0.4841491 0.9378127 0.84350674 -408.713 0 1357100 -408.713 -408.713 -0.0013775013 -0.00081379902 -0.00083027342 -0.0024884314 -408.713 0 1357200 -408.713 -408.713 -0.0002774045 -8.185325e-05 -0.0005813274 -0.00016903286 -408.713 0 1357300 -408.713 -408.713 5.5449518e-07 -7.535182e-06 -2.769259e-06 1.1967927e-05 -408.713 0 1357324 -408.713 -408.713 2.8282991e-07 3.7652236e-07 7.4469525e-09 4.6452041e-07 -408.713 0 Loop time of 0.782072 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.712380558 -408.71299967 -408.71299967 Force two-norm initial, final = 0.432401 1.20696e-09 Force max component initial, final = 0.301916 3.97198e-10 Final line search alpha, max atom move = 1 3.97198e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67336 | 0.67336 | 0.67336 | 0.0 | 86.10 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 2.87 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 2.76 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.06393 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1357324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357324 -408.68833 -408.68833 93.925997 -172.70727 180.8139 273.67136 -408.68833 0 1357400 -408.68869 -408.68869 -1.9146358 1.8052224 2.2341357 -9.7832657 -408.68869 0 1357500 -408.6887 -408.6887 0.18947615 0.20310415 0.48965075 -0.12432646 -408.6887 0 1357600 -408.6887 -408.6887 0.0032034501 0.022237102 -0.0033915664 -0.0092351852 -408.6887 0 1357700 -408.6887 -408.6887 -0.0018631828 -0.002380287 0.0053315669 -0.0085408284 -408.6887 0 1357739 -408.6887 -408.6887 0.0021421797 0.0023161548 0.0021557927 0.0019545917 -408.6887 0 Loop time of 0.515645 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.688330709 -408.68869903 -408.68869903 Force two-norm initial, final = 0.325464 3.29143e-06 Force max component initial, final = 0.234048 1.98124e-06 Final line search alpha, max atom move = 1 1.98124e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43548 | 0.43548 | 0.43548 | 0.0 | 84.45 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 4.59 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 2.80 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.08 Other | | 0.04158 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1357739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357739 -408.67353 -408.67353 58.431946 -101.25727 107.65497 168.89814 -408.67353 0 1357800 -408.67367 -408.67367 0.91409056 5.1549138 0.023259946 -2.4359021 -408.67367 0 1357900 -408.67367 -408.67367 0.11806268 0.10474842 0.19726675 0.052172879 -408.67367 0 1358000 -408.67367 -408.67367 0.0025950014 -0.0029782627 0.0032282386 0.0075350282 -408.67367 0 1358100 -408.67367 -408.67367 6.6768727e-07 2.4432023e-06 -2.4734697e-07 -1.927935e-07 -408.67367 0 1358200 -408.67367 -408.67367 -1.274204e-07 -9.2168897e-08 -1.0564262e-07 -1.8444969e-07 -408.67367 0 1358271 -408.67367 -408.67367 -4.6279854e-09 -2.1656516e-09 -1.047892e-08 -1.2393844e-09 -408.67367 0 Loop time of 0.621246 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.67352681 -408.67366703 -408.67366703 Force two-norm initial, final = 0.197249 1.17978e-11 Force max component initial, final = 0.144455 8.96237e-12 Final line search alpha, max atom move = 1 8.96237e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54204 | 0.54204 | 0.54204 | 0.0 | 87.25 Neigh | 0.011046 | 0.011046 | 0.011046 | 0.0 | 1.78 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.69 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05082 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 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 : 1358271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358271 -408.6703 -408.6703 10.729778 -33.545821 24.229249 41.505908 -408.6703 0 1358300 -408.67031 -408.67031 0.28437353 0.39766426 0.85305863 -0.39760229 -408.67031 0 1358400 -408.67031 -408.67031 -0.036136992 -0.3398064 0.16591332 0.065482095 -408.67031 0 1358500 -408.67031 -408.67031 -0.0091921103 0.016200928 -0.033182678 -0.010594581 -408.67031 0 1358552 -408.67031 -408.67031 -0.0017747621 -0.0053682417 0.0013164865 -0.001272531 -408.67031 0 Loop time of 0.314736 on 1 procs for 281 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 = -408.670301012 -408.67031171 -408.67031171 Force two-norm initial, final = 0.0518184 9.03854e-06 Force max component initial, final = 0.0355007 4.59169e-06 Final line search alpha, max atom move = 1 4.59169e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27672 | 0.27672 | 0.27672 | 0.0 | 87.92 Neigh | 0.0042326 | 0.0042326 | 0.0042326 | 0.0 | 1.34 Comm | 0.0082555 | 0.0082555 | 0.0082555 | 0.0 | 2.62 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.02518 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 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 : 1358552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358552 -408.67669 -408.67669 -23.762662 42.445425 -41.966144 -71.767266 -408.67669 0 1358600 -408.67671 -408.67671 1.8360012 10.29508 -3.914458 -0.87261804 -408.67671 0 1358700 -408.67671 -408.67671 0.055290091 -0.08107611 0.1245631 0.12238329 -408.67671 0 1358800 -408.67671 -408.67671 6.5864968e-05 0.00034199195 0.00035716771 -0.00050156476 -408.67671 0 1358900 -408.67671 -408.67671 2.657099e-07 3.7103816e-06 4.5948456e-06 -7.5080974e-06 -408.67671 0 1358956 -408.67671 -408.67671 -7.5511895e-08 -3.8504689e-08 -1.2317752e-07 -6.4853479e-08 -408.67671 0 Loop time of 0.491773 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.676686141 -408.676710655 -408.676710655 Force two-norm initial, final = 0.0819901 5.23062e-10 Force max component initial, final = 0.0613842 1.10929e-10 Final line search alpha, max atom move = 1 1.10929e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43125 | 0.43125 | 0.43125 | 0.0 | 87.69 Neigh | 0.0063798 | 0.0063798 | 0.0063798 | 0.0 | 1.30 Comm | 0.013023 | 0.013023 | 0.013023 | 0.0 | 2.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.04059 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358956 -408.69332 -408.69332 -62.767862 112.7351 -114.7752 -186.26348 -408.69332 0 1359000 -408.69347 -408.69347 -3.1862221 9.5114209 -15.246335 -3.823752 -408.69347 0 1359100 -408.69349 -408.69349 -0.04408512 -0.032318666 0.064980013 -0.16491671 -408.69349 0 1359200 -408.69349 -408.69349 0.014565727 -0.0067204422 -0.01761185 0.068029472 -408.69349 0 1359300 -408.69349 -408.69349 0.0019994581 -0.0040339093 0.011336131 -0.001303847 -408.69349 0 1359400 -408.69349 -408.69349 -0.00014298211 -0.00029165552 -0.00013228046 -5.0103406e-06 -408.69349 0 1359500 -408.69349 -408.69349 4.2247789e-08 -1.0004553e-07 1.2218325e-07 1.0460564e-07 -408.69349 0 1359524 -408.69349 -408.69349 -9.5104478e-09 -1.9733693e-08 -4.3397376e-10 -8.3636768e-09 -408.69349 0 Loop time of 0.659777 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.693317256 -408.693487654 -408.693487654 Force two-norm initial, final = 0.216181 2.16813e-11 Force max component initial, final = 0.159313 1.6876e-11 Final line search alpha, max atom move = 1 1.6876e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56938 | 0.56938 | 0.56938 | 0.0 | 86.30 Neigh | 0.019901 | 0.019901 | 0.019901 | 0.0 | 3.02 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 2.72 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.05184 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 37 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359524 -408.71887 -408.71887 -95.857281 180.29637 -184.22653 -283.64169 -408.71887 0 1359600 -408.71926 -408.71926 -11.378366 -11.878178 -24.221238 1.9643166 -408.71926 0 1359700 -408.71927 -408.71927 0.31844017 -0.018426745 0.26521957 0.7085277 -408.71927 0 1359800 -408.71927 -408.71927 -0.19909191 0.076578363 0.015151303 -0.6890054 -408.71927 0 1359900 -408.71927 -408.71927 0.081511227 0.080491424 0.085377774 0.078664484 -408.71927 0 1360000 -408.71927 -408.71927 -4.2203146e-05 0.0016791723 -0.00047568053 -0.0013301012 -408.71927 0 1360100 -408.71927 -408.71927 -4.462524e-07 2.2899078e-07 -3.8722587e-07 -1.1805221e-06 -408.71927 0 1360200 -408.71927 -408.71927 -3.9866518e-08 -2.1884847e-07 2.4859205e-07 -1.4934313e-07 -408.71927 0 1360244 -408.71927 -408.71927 2.1025871e-09 2.2010121e-09 5.0965647e-10 3.5970929e-09 -408.71927 0 Loop time of 0.839289 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.718870412 -408.719273956 -408.719273956 Force two-norm initial, final = 0.336346 4.31275e-12 Force max component initial, final = 0.242589 3.07667e-12 Final line search alpha, max atom move = 1 3.07667e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72468 | 0.72468 | 0.72468 | 0.0 | 86.34 Neigh | 0.02482 | 0.02482 | 0.02482 | 0.0 | 2.96 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 2.70 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.08 Other | | 0.0663 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 1360244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360244 -408.75126 -408.75126 -120.70774 239.75756 -248.34084 -353.53992 -408.75126 0 1360300 -408.75187 -408.75187 -16.51688 -31.118789 -14.326969 -4.1048819 -408.75187 0 1360400 -408.7519 -408.7519 -0.2056272 -1.4355992 -0.12149912 0.94021671 -408.7519 0 1360500 -408.7519 -408.7519 -0.41816424 -0.7910747 -0.28165717 -0.18176086 -408.7519 0 1360600 -408.7519 -408.7519 -0.053252181 1.8715153 -1.4688351 -0.56243668 -408.7519 0 1360700 -408.7519 -408.7519 0.066065785 0.033213588 0.08717713 0.077806638 -408.7519 0 1360800 -408.7519 -408.7519 -0.00042123246 0.0010955129 -0.0034974759 0.0011382657 -408.7519 0 1360817 -408.7519 -408.7519 0.0014523775 0.0039446417 -0.00018764998 0.0006001408 -408.7519 0 Loop time of 0.673439 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 = -408.751259352 -408.751900961 -408.751900961 Force two-norm initial, final = 0.432981 3.43528e-06 Force max component initial, final = 0.302348 3.37243e-06 Final line search alpha, max atom move = 1 3.37243e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57405 | 0.57405 | 0.57405 | 0.0 | 85.24 Neigh | 0.0278 | 0.0278 | 0.0278 | 0.0 | 4.13 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 2.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.0523 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 1360817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360817 -408.78659 -408.78659 -129.36736 299.30195 -304.46295 -382.94108 -408.78659 0 1360900 -408.78736 -408.78736 21.156777 17.420569 12.086992 33.962769 -408.78736 0 1361000 -408.78737 -408.78737 2.6828213 3.449848 2.7922176 1.8063983 -408.78737 0 1361100 -408.78737 -408.78737 -0.4601982 -1.5384214 0.55958397 -0.40175714 -408.78737 0 1361200 -408.78737 -408.78737 -0.27634659 -0.077393235 -0.21208162 -0.53956492 -408.78737 0 1361300 -408.78737 -408.78737 -0.012649682 -0.041498552 -0.018412768 0.021962275 -408.78737 0 1361400 -408.78737 -408.78737 -0.016550651 -0.0065782223 -0.030009314 -0.013064417 -408.78737 0 1361500 -408.78737 -408.78737 -0.004598177 -0.0088174198 -0.020757383 0.015780272 -408.78737 0 1361600 -408.78737 -408.78737 -3.339158e-05 -3.782517e-05 -3.8526116e-05 -2.3823454e-05 -408.78737 0 1361664 -408.78737 -408.78737 -2.8561601e-09 7.8972097e-08 -5.5475391e-08 -3.2065186e-08 -408.78737 0 Loop time of 1.0208 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.786589116 -408.787367458 -408.787367458 Force two-norm initial, final = 0.501088 1.14026e-10 Force max component initial, final = 0.327461 6.75056e-11 Final line search alpha, max atom move = 1 6.75056e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87805 | 0.87805 | 0.87805 | 0.0 | 86.02 Neigh | 0.031671 | 0.031671 | 0.031671 | 0.0 | 3.10 Comm | 0.028154 | 0.028154 | 0.028154 | 0.0 | 2.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.08192 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361664 -408.82023 -408.82023 -121.36355 345.40149 -348.99184 -360.5003 -408.82023 0 1361700 -408.8209 -408.8209 -28.122737 -12.937749 -18.847821 -52.58264 -408.8209 0 1361800 -408.82095 -408.82095 10.10155 8.7098011 6.7154027 14.879447 -408.82095 0 1361900 -408.82095 -408.82095 0.021041068 0.012983548 0.014740968 0.035398689 -408.82095 0 1362000 -408.82095 -408.82095 0.00016460405 0.0018772758 -0.0022429935 0.00085952985 -408.82095 0 1362100 -408.82095 -408.82095 1.176901e-06 1.2731503e-06 1.606136e-06 6.5141668e-07 -408.82095 0 1362200 -408.82095 -408.82095 -4.5855346e-10 -7.9493757e-10 -3.0908483e-09 2.5101255e-09 -408.82095 0 1362240 -408.82095 -408.82095 -3.6774218e-09 -3.7201904e-09 -6.9508876e-10 -6.6169864e-09 -408.82095 0 Loop time of 0.709846 on 1 procs for 576 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 = -408.820226289 -408.820953857 -408.820953857 Force two-norm initial, final = 0.529864 6.71967e-12 Force max component initial, final = 0.308242 5.65831e-12 Final line search alpha, max atom move = 1 5.65831e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60417 | 0.60417 | 0.60417 | 0.0 | 85.11 Neigh | 0.028596 | 0.028596 | 0.028596 | 0.0 | 4.03 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 2.77 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.08 Other | | 0.05673 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 1362240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362240 -408.84652 -408.84652 -94.456918 373.78948 -377.47485 -279.68537 -408.84652 0 1362300 -408.84699 -408.84699 5.7179709 2.4955545 6.0378001 8.6205582 -408.84699 0 1362400 -408.847 -408.847 0.17165255 -0.13974455 0.27349765 0.38120456 -408.847 0 1362500 -408.847 -408.847 -0.0097516606 -0.099710167 0.052184553 0.018270633 -408.847 0 1362600 -408.847 -408.847 -0.0040223816 0.011101811 -0.015024538 -0.0081444173 -408.847 0 1362700 -408.847 -408.847 -2.9407073e-05 -0.00022222127 1.0193604e-06 0.00013298069 -408.847 0 1362702 -408.847 -408.847 -0.00061475726 -0.00079909489 0.00070026919 -0.0017454461 -408.847 0 Loop time of 0.562928 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.846516652 -408.847002541 -408.847002541 Force two-norm initial, final = 0.518708 1.75627e-06 Force max component initial, final = 0.322726 1.4924e-06 Final line search alpha, max atom move = 1 1.4924e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48222 | 0.48222 | 0.48222 | 0.0 | 85.66 Neigh | 0.019912 | 0.019912 | 0.019912 | 0.0 | 3.54 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 2.72 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.04489 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 1362702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362702 -408.85802 -408.85802 -40.011672 386.17657 -386.87417 -119.33741 -408.85802 0 1362800 -408.8582 -408.8582 -0.64168052 -1.5211258 -1.3405628 0.93664698 -408.8582 0 1362900 -408.8582 -408.8582 -0.34973267 0.50522049 -0.4663299 -1.0880886 -408.8582 0 1363000 -408.8582 -408.8582 -0.18829155 -0.058957764 -0.28804837 -0.21786851 -408.8582 0 1363100 -408.8582 -408.8582 0.0037756961 -0.05693499 0.034569565 0.033692513 -408.8582 0 1363200 -408.8582 -408.8582 0.00037301778 0.0034728823 -3.8873666e-05 -0.0023149553 -408.8582 0 1363300 -408.8582 -408.8582 -3.6096966e-07 -2.6899475e-06 -7.3089458e-07 2.3379331e-06 -408.8582 0 1363400 -408.8582 -408.8582 1.8860097e-07 -4.9584994e-07 5.4502055e-07 5.1663231e-07 -408.8582 0 1363500 -408.8582 -408.8582 9.4492178e-09 1.3648441e-08 1.2575499e-08 2.1237137e-09 -408.8582 0 1363585 -408.8582 -408.8582 8.1478356e-10 2.801763e-09 2.0754032e-09 -2.4328155e-09 -408.8582 0 Loop time of 1.03497 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.858015152 -408.858198637 -408.858198637 Force two-norm initial, final = 0.479424 4.17341e-12 Force max component initial, final = 0.33074 2.39431e-12 Final line search alpha, max atom move = 1 2.39431e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91132 | 0.91132 | 0.91132 | 0.0 | 88.05 Neigh | 0.010195 | 0.010195 | 0.010195 | 0.0 | 0.99 Comm | 0.027362 | 0.027362 | 0.027362 | 0.0 | 2.64 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.08 Other | | 0.08507 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 1363585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363585 -408.84855 -408.84855 34.963573 372.25951 -372.00845 104.63966 -408.84855 0 1363600 -408.8487 -408.8487 42.10847 38.554199 33.989618 53.781593 -408.8487 0 1363700 -408.8487 -408.8487 0.43570941 0.26544509 0.71252704 0.32915611 -408.8487 0 1363800 -408.8487 -408.8487 0.022026448 -0.0080545502 0.051017464 0.023116429 -408.8487 0 1363900 -408.8487 -408.8487 0.0087116656 0.019646269 0.0071655114 -0.00067678321 -408.8487 0 1364000 -408.8487 -408.8487 3.969309e-05 3.9828248e-05 4.2579263e-05 3.6671758e-05 -408.8487 0 1364100 -408.8487 -408.8487 -9.0595018e-10 -5.8448101e-09 -5.2402454e-10 3.6509841e-09 -408.8487 0 1364128 -408.8487 -408.8487 4.4622696e-09 -1.7304164e-09 3.7260771e-09 1.1391148e-08 -408.8487 0 Loop time of 0.631258 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.848548317 -408.848704367 -408.848704367 Force two-norm initial, final = 0.459597 1.11079e-11 Force max component initial, final = 0.318236 9.73776e-12 Final line search alpha, max atom move = 1 9.73776e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55804 | 0.55804 | 0.55804 | 0.0 | 88.40 Neigh | 0.0046332 | 0.0046332 | 0.0046332 | 0.0 | 0.73 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 2.60 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.05154 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25222 ave 25222 max 25222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25222 Ave neighs/atom = 217.431 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 : 1364128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364128 -408.81356 -408.81356 127.55789 331.69886 -333.25832 384.23312 -408.81356 0 1364200 -408.81432 -408.81432 12.89207 7.2427031 43.561687 -12.12818 -408.81432 0 1364300 -408.81434 -408.81434 1.3277752 1.0484705 1.3014489 1.6334061 -408.81434 0 1364400 -408.81434 -408.81434 0.43664632 0.28483932 0.85045886 0.17464077 -408.81434 0 1364500 -408.81434 -408.81434 -0.013630619 0.031938281 0.01916075 -0.091990887 -408.81434 0 1364600 -408.81434 -408.81434 0.00043805791 0.00044115631 2.5639056e-05 0.00084737836 -408.81434 0 1364700 -408.81434 -408.81434 1.9986915e-05 -2.8328624e-05 -3.9030355e-07 8.8679672e-05 -408.81434 0 1364800 -408.81434 -408.81434 7.9100297e-08 4.4209198e-07 -3.2452697e-07 1.1973587e-07 -408.81434 0 1364839 -408.81434 -408.81434 -7.8833316e-08 -1.4947786e-07 -7.6726074e-08 -1.0296011e-08 -408.81434 0 Loop time of 0.868199 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.813558125 -408.814335903 -408.814335903 Force two-norm initial, final = 0.529372 1.44911e-10 Force max component initial, final = 0.32848 1.27772e-10 Final line search alpha, max atom move = 1 1.27772e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74169 | 0.74169 | 0.74169 | 0.0 | 85.43 Neigh | 0.03244 | 0.03244 | 0.03244 | 0.0 | 3.74 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.77 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.06919 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364839 -408.75309 -408.75309 221.03944 266.00647 -277.53121 674.64307 -408.75309 0 1364900 -408.7552 -408.7552 -10.85948 10.896424 -16.958017 -26.516848 -408.7552 0 1365000 -408.75527 -408.75527 1.6680739 1.342685 1.3451649 2.3163718 -408.75527 0 1365100 -408.75527 -408.75527 2.0966634 2.3318715 1.2611534 2.6969655 -408.75527 0 1365200 -408.75527 -408.75527 -0.88991391 2.1732134 -1.4378233 -3.4051318 -408.75527 0 1365300 -408.75527 -408.75527 -0.002489747 -0.014109903 0.0033374462 0.0033032163 -408.75527 0 1365327 -408.75527 -408.75527 -0.050747252 -0.11014101 0.010265841 -0.052366589 -408.75527 0 Loop time of 0.564295 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.753085565 -408.755268227 -408.755268227 Force two-norm initial, final = 0.68871 0.000106292 Force max component initial, final = 0.576803 9.41739e-05 Final line search alpha, max atom move = 1 9.41739e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48419 | 0.48419 | 0.48419 | 0.0 | 85.80 Neigh | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.58 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04378 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365327 -408.67012 -408.67012 309.5788 186.91243 -210.1657 951.98968 -408.67012 0 1365400 -408.67421 -408.67421 45.239315 48.898978 71.769329 15.049639 -408.67421 0 1365500 -408.67426 -408.67426 -0.21752843 -3.1173269 -0.34571238 2.810454 -408.67426 0 1365600 -408.67426 -408.67426 -1.4730193 -1.7290559 -2.0162373 -0.67376452 -408.67426 0 1365700 -408.67426 -408.67426 0.014871798 -0.16940989 0.098937768 0.11508752 -408.67426 0 1365800 -408.67426 -408.67426 -9.8533273e-05 0.0015222294 -0.0013508551 -0.0004669742 -408.67426 0 1365900 -408.67426 -408.67426 -2.7659809e-05 -3.4877596e-05 -2.0332115e-05 -2.7769716e-05 -408.67426 0 1366000 -408.67426 -408.67426 -1.509061e-06 -2.0555268e-06 -8.0378283e-07 -1.6678734e-06 -408.67426 0 1366076 -408.67426 -408.67426 3.4522778e-09 3.6827874e-09 4.2826931e-09 2.391353e-09 -408.67426 0 Loop time of 0.947522 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670120798 -408.67426477 -408.67426477 Force two-norm initial, final = 0.88677 3.32584e-11 Force max component initial, final = 0.814057 7.93443e-12 Final line search alpha, max atom move = 1 7.93443e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81021 | 0.81021 | 0.81021 | 0.0 | 85.51 Neigh | 0.033293 | 0.033293 | 0.033293 | 0.0 | 3.51 Comm | 0.02636 | 0.02636 | 0.02636 | 0.0 | 2.78 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.07677 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 1366076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366076 -408.57121 -408.57121 379.31999 104.50824 -141.9918 1175.4435 -408.57121 0 1366100 -408.57678 -408.57678 -47.069721 -130.19082 0.17822645 -11.196567 -408.57678 0 1366200 -408.5773 -408.5773 1.4390947 2.4356306 -1.6870646 3.5687181 -408.5773 0 1366300 -408.5773 -408.5773 -1.2571046 -2.4627549 -0.51782013 -0.79073874 -408.5773 0 1366400 -408.5773 -408.5773 0.017205919 0.06721699 -0.1037215 0.088122269 -408.5773 0 1366500 -408.5773 -408.5773 -0.00030041538 0.0031285976 -0.0052008701 0.0011710263 -408.5773 0 1366600 -408.5773 -408.5773 -5.0742622e-07 -4.2673551e-06 4.4084513e-06 -1.6633749e-06 -408.5773 0 1366601 -408.5773 -408.5773 3.471172e-05 2.8361243e-05 3.8143423e-05 3.7630494e-05 -408.5773 0 Loop time of 0.632658 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 = -408.571214232 -408.577301082 -408.577301082 Force two-norm initial, final = 1.0638 5.19515e-08 Force max component initial, final = 1.00537 3.2638e-08 Final line search alpha, max atom move = 1 3.2638e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52768 | 0.52768 | 0.52768 | 0.0 | 83.41 Neigh | 0.037388 | 0.037388 | 0.037388 | 0.0 | 5.91 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 2.85 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.08 Other | | 0.04893 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366601 -408.46403 -408.46403 423.65599 29.401788 -81.049835 1322.616 -408.46403 0 1366644 -408.47101 -408.47101 -31.967778 -57.145562 -8.2380259 -30.519747 -408.47101 0 Loop time of 0.094394 on 1 procs for 43 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.464030737 -408.471011269 -408.471011269 Force two-norm initial, final = 1.18616 0.0612604 Force max component initial, final = 1.13158 0.0489166 Final line search alpha, max atom move = 2.82632e-06 1.38254e-07 Iterations, force evaluations = 43 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067655 | 0.067655 | 0.067655 | 0.0 | 71.67 Neigh | 0.017126 | 0.017126 | 0.017126 | 0.0 | 18.14 Comm | 0.0031164 | 0.0031164 | 0.0031164 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.06 Other | | 0.006442 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366644 -408.3524 -408.3524 421.82465 -87.987483 -33.158403 1386.6198 -408.3524 0 1366700 -408.36197 -408.36197 -17.127308 -163.2874 195.75397 -83.8485 -408.36197 0 1366800 -408.36238 -408.36238 19.690772 22.222413 26.319261 10.530642 -408.36238 0 1366900 -408.36239 -408.36239 2.155795 0.96901722 4.9423567 0.55601117 -408.36239 0 1367000 -408.36239 -408.36239 1.0048649 1.1682287 1.2294142 0.61695159 -408.36239 0 1367100 -408.36239 -408.36239 0.001546968 0.00945213 0.0053592251 -0.010170451 -408.36239 0 1367200 -408.36239 -408.36239 0.0036017475 0.0018350076 0.0055988816 0.0033713534 -408.36239 0 1367252 -408.36239 -408.36239 0.0003764509 0.00039165595 -0.00092287482 0.0016605716 -408.36239 0 Loop time of 0.778305 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.352396999 -408.362390922 -408.362390922 Force two-norm initial, final = 1.24228 4.55965e-06 Force max component initial, final = 1.18676 1.42091e-06 Final line search alpha, max atom move = 1 1.42091e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62218 | 0.62218 | 0.62218 | 0.0 | 79.94 Neigh | 0.074331 | 0.074331 | 0.074331 | 0.0 | 9.55 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Other | | 0.05788 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 128 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 : 1367252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367252 -408.24997 -408.24997 437.96871 -69.25409 3.4675206 1379.6927 -408.24997 0 1367300 -408.25748 -408.25748 4.3466821 2.6353925 6.3844553 4.0201986 -408.25748 0 1367400 -408.25771 -408.25771 -0.39941146 -0.19379014 -0.0091912683 -0.99525298 -408.25771 0 1367500 -408.25771 -408.25771 1.8304598 2.48825 2.2089498 0.79417963 -408.25771 0 1367600 -408.25771 -408.25771 0.24749309 0.16071609 0.37481672 0.20694646 -408.25771 0 1367700 -408.25771 -408.25771 0.14778997 0.042028986 0.20540421 0.19593672 -408.25771 0 1367800 -408.25771 -408.25771 0.046159377 0.020848546 0.05622641 0.061403175 -408.25771 0 1367878 -408.25771 -408.25771 0.026995501 0.031635435 0.052317047 -0.0029659785 -408.25771 0 Loop time of 0.743556 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.249971588 -408.257710582 -408.257710582 Force two-norm initial, final = 1.23406 5.29243e-05 Force max component initial, final = 1.18126 4.4809e-05 Final line search alpha, max atom move = 1 4.4809e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62751 | 0.62751 | 0.62751 | 0.0 | 84.39 Neigh | 0.036671 | 0.036671 | 0.036671 | 0.0 | 4.93 Comm | 0.020767 | 0.020767 | 0.020767 | 0.0 | 2.79 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.08 Other | | 0.05789 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367878 -408.15367 -408.15367 413.70937 -96.729011 30.561576 1307.2956 -408.15367 0 1367900 -408.15979 -408.15979 -25.165376 4.8773209 -23.059285 -57.314163 -408.15979 0 1368000 -408.16052 -408.16052 -13.992865 -9.9228683 -17.79766 -14.258065 -408.16052 0 1368100 -408.16053 -408.16053 1.3245067 1.981084 0.13869364 1.8537424 -408.16053 0 1368200 -408.16053 -408.16053 0.95088347 0.48539561 1.3865088 0.98074601 -408.16053 0 1368300 -408.16053 -408.16053 -0.28676214 0.22084584 -0.48745076 -0.59368149 -408.16053 0 1368400 -408.16053 -408.16053 -0.044494154 -0.08406509 -0.069656915 0.020239542 -408.16053 0 1368500 -408.16053 -408.16053 0.14127333 0.10391788 0.057050091 0.26285203 -408.16053 0 1368600 -408.16053 -408.16053 0.012310614 0.041870163 0.0096510278 -0.01458935 -408.16053 0 1368700 -408.16053 -408.16053 -1.1617873e-07 -3.4036979e-08 -3.5069671e-07 3.6197504e-08 -408.16053 0 1368800 -408.16053 -408.16053 2.8296488e-08 2.5447888e-08 3.0044178e-08 2.9397399e-08 -408.16053 0 1368812 -408.16053 -408.16053 -3.5871889e-09 -5.7203731e-10 2.0539594e-09 -1.2243489e-08 -408.16053 0 Loop time of 1.11935 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.153670228 -408.160534697 -408.160534697 Force two-norm initial, final = 1.1704 1.42081e-11 Force max component initial, final = 1.11971 1.0485e-11 Final line search alpha, max atom move = 1 1.0485e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95948 | 0.95948 | 0.95948 | 0.0 | 85.72 Neigh | 0.038363 | 0.038363 | 0.038363 | 0.0 | 3.43 Comm | 0.030597 | 0.030597 | 0.030597 | 0.0 | 2.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.08 Other | | 0.0898 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 1368812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368812 -408.06814 -408.06814 374.08987 -109.11235 39.276472 1192.1055 -408.06814 0 1368900 -408.07373 -408.07373 0.95148572 -0.47809271 -22.033583 25.366133 -408.07373 0 1369000 -408.0738 -408.0738 -0.26559216 -0.40381182 -0.40930484 0.016340184 -408.0738 0 1369100 -408.0738 -408.0738 -0.56822244 -0.88118417 0.24791884 -1.071402 -408.0738 0 1369200 -408.0738 -408.0738 0.071422401 0.20279804 0.057129951 -0.045660782 -408.0738 0 1369300 -408.0738 -408.0738 0.0063414787 -0.068496413 0.0015017401 0.086019109 -408.0738 0 1369400 -408.0738 -408.0738 0.054709531 0.062857781 0.10872565 -0.0074548369 -408.0738 0 1369500 -408.0738 -408.0738 -0.033464085 -0.023342796 -0.011318481 -0.065730977 -408.0738 0 1369600 -408.0738 -408.0738 0.00030278324 -0.0011782276 0.0058624536 -0.0037758763 -408.0738 0 1369671 -408.0738 -408.0738 -2.2016749e-05 -1.1214466e-05 -3.2066282e-05 -2.2769501e-05 -408.0738 0 Loop time of 0.97931 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.068138433 -408.073796401 -408.073796401 Force two-norm initial, final = 1.0682 3.5195e-08 Force max component initial, final = 1.02144 2.74842e-08 Final line search alpha, max atom move = 1 2.74842e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84215 | 0.84215 | 0.84215 | 0.0 | 85.99 Neigh | 0.03121 | 0.03121 | 0.03121 | 0.0 | 3.19 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.75 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.08 Other | | 0.07802 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 61 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 : 1369671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369671 -407.99395 -407.99395 330.28997 -101.74225 44.513365 1048.0988 -407.99395 0 1369700 -407.99811 -407.99811 -17.328844 -12.535233 -55.840179 16.388881 -407.99811 0 1369800 -407.99829 -407.99829 -1.5398988 -1.7407119 4.931239 -7.8102235 -407.99829 0 1369900 -407.9983 -407.9983 0.28126685 0.64558626 0.85106122 -0.65284693 -407.9983 0 1370000 -407.99831 -407.99831 0.31294576 0.93601416 0.053317872 -0.050494753 -407.99831 0 1370100 -407.99831 -407.99831 -0.022277384 -0.012816265 -0.11356269 0.059546801 -407.99831 0 1370200 -407.99831 -407.99831 -0.015744577 -0.068008699 0.014344032 0.0064309363 -407.99831 0 1370273 -407.99831 -407.99831 0.0067343168 0.0069706013 0.010273284 0.0029590654 -407.99831 0 Loop time of 0.738883 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.993949243 -407.998305266 -407.998305266 Force two-norm initial, final = 0.939355 1.26917e-05 Force max component initial, final = 0.898372 8.80819e-06 Final line search alpha, max atom move = 1 8.80819e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61086 | 0.61086 | 0.61086 | 0.0 | 82.67 Neigh | 0.047551 | 0.047551 | 0.047551 | 0.0 | 6.44 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 2.91 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.05826 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370273 -407.93188 -407.93188 280.27569 -95.581902 47.665724 888.74324 -407.93188 0 1370300 -407.93469 -407.93469 -109.67464 -272.97238 -139.3609 83.309363 -407.93469 0 1370400 -407.93499 -407.93499 -5.6050956 0.15431476 -9.2753396 -7.694262 -407.93499 0 1370500 -407.93499 -407.93499 1.4452884 0.2040185 2.724763 1.4070836 -407.93499 0 1370600 -407.93499 -407.93499 0.12942076 -1.4647553 0.51576746 1.3372501 -407.93499 0 1370700 -407.93499 -407.93499 0.016672434 -0.054165647 0.16561963 -0.061436678 -407.93499 0 1370800 -407.93499 -407.93499 -0.0055777375 -0.0069083754 -0.0074742503 -0.0023505867 -407.93499 0 1370900 -407.93499 -407.93499 -0.00024941068 -0.0012863071 0.00092718533 -0.00038911029 -407.93499 0 1371000 -407.93499 -407.93499 5.354559e-06 5.247909e-06 5.3591685e-06 5.4565994e-06 -407.93499 0 1371100 -407.93499 -407.93499 -3.1324692e-09 -4.6975393e-09 -4.4713331e-09 -2.2853523e-10 -407.93499 0 1371142 -407.93499 -407.93499 3.9212498e-09 -8.1051657e-09 1.6477319e-09 1.8221183e-08 -407.93499 0 Loop time of 1.02567 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.931879025 -407.93499329 -407.93499329 Force two-norm initial, final = 0.797032 1.75691e-11 Force max component initial, final = 0.762032 1.56222e-11 Final line search alpha, max atom move = 1 1.56222e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87796 | 0.87796 | 0.87796 | 0.0 | 85.60 Neigh | 0.034113 | 0.034113 | 0.034113 | 0.0 | 3.33 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 2.79 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.08 Other | | 0.08392 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1371142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371142 -407.88322 -407.88322 220.50839 -83.151739 37.707265 706.96963 -407.88322 0 1371167 -407.88496 -407.88496 13.606197 -127.64555 -34.067918 202.53206 -407.88496 0 Loop time of 0.064517 on 1 procs for 25 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.883219703 -407.884962989 -407.884962989 Force two-norm initial, final = 0.634653 0.209401 Force max component initial, final = 0.606349 0.173712 Final line search alpha, max atom move = 2.2197e-07 3.85588e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043673 | 0.043673 | 0.043673 | 0.0 | 67.69 Neigh | 0.014331 | 0.014331 | 0.014331 | 0.0 | 22.21 Comm | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.08 Other | | 0.004109 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1371167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371167 -407.84507 -407.84507 187.2187 -192.75939 -3.2661157 757.6816 -407.84507 0 1371200 -407.84683 -407.84683 -40.777222 -97.494747 -60.279314 35.442393 -407.84683 0 1371300 -407.84714 -407.84714 2.8398144 2.5570859 4.8998033 1.0625541 -407.84714 0 1371400 -407.84715 -407.84715 0.36068688 -0.61679854 0.21545094 1.4834083 -407.84715 0 1371500 -407.84715 -407.84715 -0.023409924 -0.17502349 -0.033099888 0.13789361 -407.84715 0 1371600 -407.84715 -407.84715 0.21556306 0.24228095 0.21149396 0.19291428 -407.84715 0 1371700 -407.84715 -407.84715 0.001057884 -0.002105791 -0.0027910274 0.0080704706 -407.84715 0 1371747 -407.84715 -407.84715 -0.00017849824 0.000485283 0.0011237229 -0.0021445006 -407.84715 0 Loop time of 0.662393 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.845065345 -407.847148096 -407.847148096 Force two-norm initial, final = 0.687488 2.14288e-06 Force max component initial, final = 0.649977 1.83944e-06 Final line search alpha, max atom move = 1 1.83944e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5509 | 0.5509 | 0.5509 | 0.0 | 83.17 Neigh | 0.040772 | 0.040772 | 0.040772 | 0.0 | 6.16 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.88 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05096 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1371747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371747 -407.82249 -407.82249 107.40447 -42.14514 20.101817 344.25672 -407.82249 0 1371800 -407.82295 -407.82295 6.9156175 13.443087 10.301506 -2.9977397 -407.82295 0 1371900 -407.82297 -407.82297 -0.091972267 -0.014281108 -0.17396477 -0.087670926 -407.82297 0 1372000 -407.82297 -407.82297 -0.32530394 0.52684292 -1.0403525 -0.46240222 -407.82297 0 1372100 -407.82297 -407.82297 0.032619073 0.163544 -0.074479277 0.0087924974 -407.82297 0 1372200 -407.82297 -407.82297 0.0023554144 0.023370773 -0.010183362 -0.0061211685 -407.82297 0 1372300 -407.82297 -407.82297 0.00048822751 0.00065035998 7.44726e-05 0.00073984994 -407.82297 0 1372344 -407.82297 -407.82297 0.00011774405 8.6021854e-05 -4.8309705e-06 0.00027204128 -407.82297 0 Loop time of 0.722303 on 1 procs for 597 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.822486848 -407.822966116 -407.822966116 Force two-norm initial, final = 0.309133 2.69863e-07 Force max component initial, final = 0.295382 2.33414e-07 Final line search alpha, max atom move = 1 2.33414e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59927 | 0.59927 | 0.59927 | 0.0 | 82.97 Neigh | 0.043187 | 0.043187 | 0.043187 | 0.0 | 5.98 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 2.96 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.08 Other | | 0.05781 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1372344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372344 -407.81134 -407.81134 50.973744 -19.769256 9.4008492 163.28964 -407.81134 0 1372400 -407.81145 -407.81145 -1.6359561 -5.2689457 1.3126595 -0.95158213 -407.81145 0 1372500 -407.81145 -407.81145 -0.0088580736 0.074604222 -0.11384167 0.012663228 -407.81145 0 1372600 -407.81145 -407.81145 0.39232937 0.3349896 0.23922711 0.60277141 -407.81145 0 1372700 -407.81145 -407.81145 -3.611558e-05 -0.0022234574 0.0022724024 -0.0001572918 -407.81145 0 1372800 -407.81145 -407.81145 -1.1953734e-07 -2.4251472e-06 7.8645768e-06 -5.7980417e-06 -407.81145 0 1372900 -407.81145 -407.81145 3.4887943e-09 -1.9670594e-09 9.9046621e-09 2.5287803e-09 -407.81145 0 1372909 -407.81145 -407.81145 -2.7166021e-08 -1.7071173e-08 -1.8175019e-08 -4.6251873e-08 -407.81145 0 Loop time of 0.648177 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.811340613 -407.811449494 -407.811449494 Force two-norm initial, final = 0.14658 4.51556e-11 Force max component initial, final = 0.140124 3.96898e-11 Final line search alpha, max atom move = 1 3.96898e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56155 | 0.56155 | 0.56155 | 0.0 | 86.64 Neigh | 0.014444 | 0.014444 | 0.014444 | 0.0 | 2.23 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 2.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.0535 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 1372909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372909 -407.81255 -407.81255 -4.8260744 2.6441226 -1.6757377 -15.446608 -407.81255 0 1373000 -407.81255 -407.81255 -0.016032547 -0.021228686 -0.044797536 0.017928582 -407.81255 0 1373100 -407.81255 -407.81255 -0.0091819023 -0.0085900609 -0.012866822 -0.0060888237 -407.81255 0 1373164 -407.81255 -407.81255 -0.00020437877 0.00010915907 -0.00034644068 -0.0003758547 -407.81255 0 Loop time of 0.275026 on 1 procs for 255 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 = -407.812546097 -407.812547085 -407.812547085 Force two-norm initial, final = 0.0140107 6.20554e-07 Force max component initial, final = 0.013256 3.22551e-07 Final line search alpha, max atom move = 1 3.22551e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24354 | 0.24354 | 0.24354 | 0.0 | 88.55 Neigh | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.33 Comm | 0.0073566 | 0.0073566 | 0.0073566 | 0.0 | 2.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.08 Other | | 0.02296 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373164 -407.82611 -407.82611 -59.71264 24.385487 -12.585044 -190.93836 -407.82611 0 1373200 -407.82625 -407.82625 -7.1214826 -32.133581 -2.3751903 13.144324 -407.82625 0 1373300 -407.82626 -407.82626 0.41697817 -0.047411135 0.66222202 0.63612361 -407.82626 0 1373400 -407.82626 -407.82626 -0.17984175 -0.060105258 -0.38322222 -0.096197767 -407.82626 0 1373500 -407.82626 -407.82626 0.018261177 0.057990154 -0.24450513 0.24129851 -407.82626 0 1373600 -407.82626 -407.82626 0.018845705 0.024747534 0.014360246 0.017429336 -407.82626 0 1373700 -407.82626 -407.82626 -8.3169001e-05 -0.00015618812 -0.00022988693 0.00013656805 -407.82626 0 1373800 -407.82626 -407.82626 -1.8641213e-05 1.048508e-06 -1.5340972e-05 -4.1631176e-05 -407.82626 0 1373900 -407.82626 -407.82626 7.9632403e-08 2.5906353e-07 -1.9219754e-07 1.7203122e-07 -407.82626 0 1373999 -407.82626 -407.82626 1.432083e-08 1.8605859e-08 -2.6025223e-08 5.0381855e-08 -407.82626 0 Loop time of 0.961485 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.826109207 -407.82626166 -407.82626166 Force two-norm initial, final = 0.171599 5.1991e-11 Force max component initial, final = 0.163859 4.3237e-11 Final line search alpha, max atom move = 1 4.3237e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83404 | 0.83404 | 0.83404 | 0.0 | 86.74 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 1.93 Comm | 0.026871 | 0.026871 | 0.026871 | 0.0 | 2.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.09 Other | | 0.08102 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373999 -407.85209 -407.85209 -113.42171 44.790162 -22.797549 -362.25776 -407.85209 0 1374000 -407.85212 -407.85212 99.394419 153.7873 120.6907 23.705261 -407.85212 0 1374010 -407.85286 -407.85286 -1.9363301 6.5084201 -16.223985 3.9065744 -407.85286 0 Loop time of 0.0357499 on 1 procs for 11 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.852091364 -407.852858783 -407.852858783 Force two-norm initial, final = 0.325382 0.0321787 Force max component initial, final = 0.31086 0.0139204 Final line search alpha, max atom move = 1.09615e-05 1.52588e-07 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026161 | 0.026161 | 0.026161 | 0.0 | 73.18 Neigh | 0.0060189 | 0.0060189 | 0.0060189 | 0.0 | 16.84 Comm | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 3.43 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002306 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 1374010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374010 -407.89041 -407.89041 -166.89337 68.166871 -47.768412 -521.07857 -407.89041 0 1374100 -407.89238 -407.89238 -1.8900041 20.031771 -7.1850732 -18.51671 -407.89238 0 1374200 -407.8924 -407.8924 -0.16563376 -0.22157196 -0.37008061 0.094751277 -407.8924 0 1374300 -407.89241 -407.89241 -0.20638034 -0.30768157 -0.22380065 -0.087658784 -407.89241 0 1374400 -407.89241 -407.89241 0.0023805388 0.076536777 -0.13093076 0.061535604 -407.89241 0 1374500 -407.89241 -407.89241 0.001357214 -0.0067369383 0.006077498 0.0047310823 -407.89241 0 1374559 -407.89241 -407.89241 -0.00055165542 -0.00030018731 -0.00085914741 -0.00049563154 -407.89241 0 Loop time of 0.638573 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.890405978 -407.892405174 -407.892405174 Force two-norm initial, final = 0.472921 9.15604e-07 Force max component initial, final = 0.447096 7.37057e-07 Final line search alpha, max atom move = 1 7.37057e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53425 | 0.53425 | 0.53425 | 0.0 | 83.66 Neigh | 0.034379 | 0.034379 | 0.034379 | 0.0 | 5.38 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.91 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.05065 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374559 -407.94316 -407.94316 -221.26095 70.430886 -39.270193 -694.94355 -407.94316 0 1374600 -407.94516 -407.94516 8.1307699 7.8455739 5.4608659 11.08587 -407.94516 0 1374700 -407.94525 -407.94525 -0.93635296 -1.1719137 -2.8017833 1.1646381 -407.94525 0 1374800 -407.94525 -407.94525 0.022912676 0.14914241 0.20256659 -0.28297097 -407.94525 0 1374900 -407.94525 -407.94525 0.0084608495 0.011868716 0.0091742039 0.0043396292 -407.94525 0 1375000 -407.94525 -407.94525 -3.5884387e-07 6.7794441e-06 7.3948575e-06 -1.5250833e-05 -407.94525 0 1375100 -407.94525 -407.94525 -1.2573821e-07 -4.2296592e-08 -1.262291e-07 -2.0868894e-07 -407.94525 0 1375114 -407.94525 -407.94525 -3.1287309e-09 -3.9032523e-09 -2.8167672e-09 -2.6661732e-09 -407.94525 0 Loop time of 0.656138 on 1 procs for 555 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 = -407.943162293 -407.945247978 -407.945247978 Force two-norm initial, final = 0.622439 1.27936e-11 Force max component initial, final = 0.596153 3.34726e-12 Final line search alpha, max atom move = 1 3.34726e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54771 | 0.54771 | 0.54771 | 0.0 | 83.47 Neigh | 0.035867 | 0.035867 | 0.035867 | 0.0 | 5.47 Comm | 0.019776 | 0.019776 | 0.019776 | 0.0 | 3.01 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05211 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 1375114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375114 -408.00696 -408.00696 -264.13713 88.777932 -42.896635 -838.29269 -408.00696 0 1375200 -408.01001 -408.01001 3.4218877 11.87693 30.821556 -32.432823 -408.01001 0 1375300 -408.01006 -408.01006 -1.1882069 -0.0074129524 -1.7634228 -1.7937848 -408.01006 0 1375400 -408.01007 -408.01007 -0.069945069 -1.4579887 -0.66213851 1.910292 -408.01007 0 1375500 -408.01007 -408.01007 -0.024452681 -0.065742476 -0.036532486 0.028916918 -408.01007 0 1375600 -408.01007 -408.01007 0.0021474267 0.0016137633 0.0026821996 0.0021463173 -408.01007 0 1375700 -408.01007 -408.01007 -0.00072673258 -0.0011936003 -0.0005494772 -0.00043712021 -408.01007 0 1375800 -408.01007 -408.01007 9.525103e-05 -4.4245951e-07 0.00032390917 -3.7713615e-05 -408.01007 0 1375900 -408.01007 -408.01007 -1.5748853e-10 7.5632873e-09 -2.1775492e-09 -5.8582036e-09 -408.01007 0 1375983 -408.01007 -408.01007 5.9265053e-09 1.068374e-08 -2.6431184e-09 9.7388943e-09 -408.01007 0 Loop time of 1.04368 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.006956335 -408.010066055 -408.010066055 Force two-norm initial, final = 0.751533 1.34437e-11 Force max component initial, final = 0.718947 9.15896e-12 Final line search alpha, max atom move = 1 9.15896e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86644 | 0.86644 | 0.86644 | 0.0 | 83.02 Neigh | 0.062023 | 0.062023 | 0.062023 | 0.0 | 5.94 Comm | 0.030415 | 0.030415 | 0.030415 | 0.0 | 2.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.08 Other | | 0.08379 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375983 -408.08339 -408.08339 -310.29208 86.948368 -43.291826 -974.53278 -408.08339 0 1376000 -408.08703 -408.08703 -245.61694 -135.07034 -458.86444 -142.91605 -408.08703 0 1376100 -408.08765 -408.08765 -5.2259372 -9.2590914 -2.6000706 -3.8186497 -408.08765 0 1376200 -408.08766 -408.08766 2.3247244 3.0326748 3.2954826 0.64601589 -408.08766 0 1376300 -408.08766 -408.08766 -0.032188047 0.22119273 -0.1558464 -0.16191047 -408.08766 0 1376400 -408.08766 -408.08766 -0.14799092 -0.61759501 0.35405654 -0.18043429 -408.08766 0 1376500 -408.08766 -408.08766 -0.052794038 -0.040109435 -0.038902072 -0.079370607 -408.08766 0 1376600 -408.08766 -408.08766 -0.060212756 -0.08831146 0.10585769 -0.19818449 -408.08766 0 1376700 -408.08766 -408.08766 9.991802e-05 0.046433106 0.022757458 -0.068890809 -408.08766 0 1376762 -408.08766 -408.08766 0.0035356326 -0.0008194691 -0.0089108229 0.02033719 -408.08766 0 Loop time of 0.919831 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.083386199 -408.087662108 -408.087662108 Force two-norm initial, final = 0.872476 1.92727e-05 Force max component initial, final = 0.835547 1.74384e-05 Final line search alpha, max atom move = 1 1.74384e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76962 | 0.76962 | 0.76962 | 0.0 | 83.67 Neigh | 0.04899 | 0.04899 | 0.04899 | 0.0 | 5.33 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 2.89 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.07367 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 1376762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376762 -408.17083 -408.17083 -345.34082 90.550877 -37.648105 -1088.9252 -408.17083 0 1376800 -408.17591 -408.17591 87.19676 102.36549 22.241134 136.98366 -408.17591 0 1376900 -408.17626 -408.17626 15.720023 3.541995 22.314448 21.303625 -408.17626 0 1377000 -408.17627 -408.17627 0.44057821 0.80227034 0.013373379 0.5060909 -408.17627 0 1377100 -408.17627 -408.17627 1.3036256 0.91681186 0.98511205 2.0089529 -408.17627 0 1377200 -408.17627 -408.17627 0.032184968 0.036981202 -0.029795525 0.089369227 -408.17627 0 1377300 -408.17627 -408.17627 0.00058359402 0.0024389438 -0.0014980709 0.00080990923 -408.17627 0 1377400 -408.17627 -408.17627 4.1040874e-05 3.5925718e-05 0.00025272217 -0.00016552526 -408.17627 0 1377443 -408.17627 -408.17627 -3.5490428e-06 -2.2574173e-06 -1.6953e-05 8.5632888e-06 -408.17627 0 Loop time of 0.817808 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.170833266 -408.176271219 -408.176271219 Force two-norm initial, final = 0.974564 1.99804e-08 Force max component initial, final = 0.933311 1.45257e-08 Final line search alpha, max atom move = 1 1.45257e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67505 | 0.67505 | 0.67505 | 0.0 | 82.54 Neigh | 0.055131 | 0.055131 | 0.055131 | 0.0 | 6.74 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.89 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06314 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 1377443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377443 -408.26847 -408.26847 -376.70992 75.943261 -29.200536 -1176.8725 -408.26847 0 1377500 -408.27468 -408.27468 36.968738 90.446593 10.47114 9.9884821 -408.27468 0 1377600 -408.27493 -408.27493 -3.2713822 -3.0210176 0.97554053 -7.7686696 -408.27493 0 1377700 -408.27494 -408.27494 -4.4005423 -11.264173 -1.0906571 -0.84679643 -408.27494 0 1377800 -408.27494 -408.27494 -1.6719077 -1.1596373 -2.4820595 -1.3740263 -408.27494 0 1377900 -408.27494 -408.27494 -0.10993366 -0.14160739 -0.15255896 -0.035634637 -408.27494 0 1378000 -408.27494 -408.27494 -0.0015265526 -0.00080944765 0.0015647692 -0.0053349792 -408.27494 0 1378100 -408.27494 -408.27494 -0.00054081288 -0.00059252086 -0.00055625001 -0.00047366778 -408.27494 0 1378193 -408.27494 -408.27494 -8.9792993e-08 3.0239937e-07 4.3579269e-07 -1.007571e-06 -408.27494 0 Loop time of 0.897609 on 1 procs for 750 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 = -408.268468997 -408.274943622 -408.274943622 Force two-norm initial, final = 1.05232 6.57614e-09 Force max component initial, final = 1.00832 1.65371e-09 Final line search alpha, max atom move = 1 1.65371e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73988 | 0.73988 | 0.73988 | 0.0 | 82.43 Neigh | 0.060687 | 0.060687 | 0.060687 | 0.0 | 6.76 Comm | 0.026181 | 0.026181 | 0.026181 | 0.0 | 2.92 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.06994 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378193 -408.37293 -408.37293 -391.79859 53.105551 -3.4860411 -1225.0153 -408.37293 0 1378200 -408.37794 -408.37794 -37.708821 -13.702592 -96.093662 -3.3302095 -408.37794 0 1378300 -408.38007 -408.38007 10.233742 -12.214705 40.666555 2.2493752 -408.38007 0 1378400 -408.38008 -408.38008 2.4848111 -0.4358122 4.6463605 3.2438849 -408.38008 0 1378500 -408.38009 -408.38009 -0.3634446 -3.3416003 2.9465004 -0.6952339 -408.38009 0 1378600 -408.38009 -408.38009 0.22463053 0.44028733 -0.023613192 0.25721745 -408.38009 0 1378700 -408.38009 -408.38009 0.0089842308 0.049267651 -0.014008817 -0.0083061423 -408.38009 0 1378800 -408.38009 -408.38009 0.0058442815 0.019373131 0.045766159 -0.047606446 -408.38009 0 1378900 -408.38009 -408.38009 0.00043319208 0.00040937807 0.00042646029 0.00046373787 -408.38009 0 1379000 -408.38009 -408.38009 -4.2603656e-07 8.9878502e-06 -8.8890948e-06 -1.3768651e-06 -408.38009 0 1379100 -408.38009 -408.38009 -1.0882036e-08 -2.1795764e-08 9.9441611e-09 -2.0794505e-08 -408.38009 0 1379141 -408.38009 -408.38009 9.2138644e-09 9.0769305e-09 1.0647783e-08 7.91688e-09 -408.38009 0 Loop time of 1.07513 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.372932626 -408.380085617 -408.380085617 Force two-norm initial, final = 1.0947 1.50844e-11 Force max component initial, final = 1.04917 9.11597e-12 Final line search alpha, max atom move = 1 9.11597e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9124 | 0.9124 | 0.9124 | 0.0 | 84.86 Neigh | 0.046069 | 0.046069 | 0.046069 | 0.0 | 4.28 Comm | 0.030503 | 0.030503 | 0.030503 | 0.0 | 2.84 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.08 Other | | 0.0851 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379141 -408.48049 -408.48049 -393.4506 13.770474 29.778263 -1223.9005 -408.48049 0 1379200 -408.48761 -408.48761 -116.45991 -36.793006 -186.93806 -125.64867 -408.48761 0 1379300 -408.48777 -408.48777 -3.8768386 -0.78671882 -13.259394 2.4155966 -408.48777 0 1379400 -408.48777 -408.48777 0.08581653 -0.52955289 1.0283641 -0.24136167 -408.48777 0 1379500 -408.48777 -408.48777 -0.0026399622 0.15784844 -0.13760848 -0.028159842 -408.48777 0 1379600 -408.48777 -408.48777 2.8853172e-05 -0.002963113 -0.00065903969 0.0037087122 -408.48777 0 1379700 -408.48777 -408.48777 2.4328646e-08 -1.0527172e-06 1.2158595e-06 -9.0156314e-08 -408.48777 0 1379800 -408.48777 -408.48777 2.1652238e-08 -2.6344713e-09 3.9987476e-09 6.3592438e-08 -408.48777 0 1379851 -408.48777 -408.48777 9.5237356e-08 3.7369971e-07 2.7768909e-07 -3.6567674e-07 -408.48777 0 Loop time of 0.795017 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.480492646 -408.487770184 -408.487770184 Force two-norm initial, final = 1.09401 5.07766e-10 Force max component initial, final = 1.04781 3.19747e-10 Final line search alpha, max atom move = 1 3.19747e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67786 | 0.67786 | 0.67786 | 0.0 | 85.26 Neigh | 0.031863 | 0.031863 | 0.031863 | 0.0 | 4.01 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.06224 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 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 : 1379851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379851 -408.58556 -408.58556 -375.66484 -40.875333 75.633981 -1161.7532 -408.58556 0 1379900 -408.59206 -408.59206 -20.366117 -99.271442 93.123113 -54.950022 -408.59206 0 1380000 -408.59223 -408.59223 0.46004287 0.96446531 0.33593811 0.079725199 -408.59223 0 1380100 -408.59223 -408.59223 -0.1975015 -0.18743531 -0.22978424 -0.17528496 -408.59223 0 1380200 -408.59223 -408.59223 -0.036721967 0.15585953 -0.12821779 -0.13780764 -408.59223 0 1380248 -408.59223 -408.59223 0.00078959941 0.042559983 -0.010157679 -0.030033505 -408.59223 0 Loop time of 0.447466 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.585561693 -408.592234671 -408.592234671 Force two-norm initial, final = 1.04165 4.66278e-05 Force max component initial, final = 0.994235 3.64044e-05 Final line search alpha, max atom move = 1 3.64044e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3707 | 0.3707 | 0.3707 | 0.0 | 82.84 Neigh | 0.029504 | 0.029504 | 0.029504 | 0.0 | 6.59 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 2.91 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03378 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 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 : 1380248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380248 -408.68125 -408.68125 -335.68019 -109.19933 133.667 -1031.5082 -408.68125 0 1380300 -408.68634 -408.68634 1.721786 -73.575227 19.852238 58.888347 -408.68634 0 1380400 -408.68659 -408.68659 -0.8682586 -1.6531583 0.50105491 -1.4526724 -408.68659 0 1380500 -408.68659 -408.68659 -1.802324 -1.3723543 -2.4744305 -1.5601871 -408.68659 0 1380600 -408.68659 -408.68659 0.014220314 -0.023949969 0.003304498 0.063306414 -408.68659 0 1380700 -408.68659 -408.68659 1.8016473e-05 -3.3281806e-05 -0.00015520744 0.00024253867 -408.68659 0 1380800 -408.68659 -408.68659 9.3882713e-08 1.1273881e-06 2.3420798e-06 -3.1878197e-06 -408.68659 0 1380900 -408.68659 -408.68659 1.130311e-08 -3.6731207e-09 3.0881787e-08 6.7006652e-09 -408.68659 0 1380970 -408.68659 -408.68659 -5.095997e-11 1.5622596e-08 6.0476034e-09 -2.182308e-08 -408.68659 0 Loop time of 0.844016 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.681250505 -408.686590081 -408.686590081 Force two-norm initial, final = 0.935152 2.41841e-11 Force max component initial, final = 0.882475 1.86746e-11 Final line search alpha, max atom move = 1 1.86746e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70593 | 0.70593 | 0.70593 | 0.0 | 83.64 Neigh | 0.04674 | 0.04674 | 0.04674 | 0.0 | 5.54 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 2.89 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.08 Other | | 0.06612 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 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 : 1380970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380970 -408.76029 -408.76029 -273.48462 -186.21336 200.62621 -834.8667 -408.76029 0 1381000 -408.76352 -408.76352 11.096394 40.170271 16.870586 -23.751677 -408.76352 0 1381100 -408.76383 -408.76383 -2.5659221 14.977494 -8.411106 -14.264154 -408.76383 0 1381200 -408.76383 -408.76383 0.042194721 -0.099650824 0.16508493 0.061150061 -408.76383 0 1381300 -408.76383 -408.76383 -0.00076434342 -0.47377697 0.33639889 0.13508505 -408.76383 0 1381400 -408.76383 -408.76383 0.01096779 0.011322908 0.012188011 0.0093924508 -408.76383 0 1381500 -408.76383 -408.76383 2.655184e-05 3.8210063e-05 -2.7096992e-06 4.4155156e-05 -408.76383 0 1381523 -408.76383 -408.76383 -6.5097318e-06 3.0742326e-05 6.5939931e-05 -0.00011621145 -408.76383 0 Loop time of 0.613923 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 = -408.760285344 -408.763829994 -408.763829994 Force two-norm initial, final = 0.783832 1.17609e-07 Force max component initial, final = 0.714042 9.94144e-08 Final line search alpha, max atom move = 1 9.94144e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51777 | 0.51777 | 0.51777 | 0.0 | 84.34 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 4.88 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 2.84 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.08 Other | | 0.04814 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381523 -408.8166 -408.8166 -193.39135 -262.95446 269.61991 -586.83951 -408.8166 0 1381600 -408.81835 -408.81835 0.28582845 -2.9456093 16.621738 -12.818643 -408.81835 0 1381700 -408.8184 -408.8184 -0.22335417 -1.2270897 0.75039374 -0.19336659 -408.8184 0 1381800 -408.8184 -408.8184 0.69360899 0.3417506 1.1526823 0.58639409 -408.8184 0 1381900 -408.8184 -408.8184 0.024881007 -0.046555261 0.07619548 0.045002803 -408.8184 0 1382000 -408.8184 -408.8184 0.0043748123 0.0012927679 -0.0033175577 0.015149227 -408.8184 0 1382019 -408.8184 -408.8184 -0.0017638798 -0.00075165548 -0.0032134954 -0.0013264884 -408.8184 0 Loop time of 0.556113 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.816604827 -408.818396848 -408.818396848 Force two-norm initial, final = 0.61695 3.13314e-06 Force max component initial, final = 0.501801 2.74666e-06 Final line search alpha, max atom move = 1 2.74666e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46192 | 0.46192 | 0.46192 | 0.0 | 83.06 Neigh | 0.034822 | 0.034822 | 0.034822 | 0.0 | 6.26 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.89 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.08 Other | | 0.0428 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382019 -408.84609 -408.84609 -97.718244 -315.65897 332.4387 -309.93447 -408.84609 0 1382100 -408.84666 -408.84666 -6.271159 2.4008279 -16.574009 -4.6402954 -408.84666 0 1382200 -408.84666 -408.84666 -0.79338799 -0.93593855 -0.51239264 -0.93183277 -408.84666 0 1382300 -408.84666 -408.84666 -0.11508196 0.062173827 -0.31887321 -0.088546499 -408.84666 0 1382400 -408.84666 -408.84666 -0.01852938 -0.01542564 -0.022176636 -0.017985864 -408.84666 0 1382493 -408.84666 -408.84666 0.00030750058 0.00034951983 0.00027179353 0.00030118837 -408.84666 0 Loop time of 0.535146 on 1 procs for 474 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 = -408.846093315 -408.846663409 -408.846663409 Force two-norm initial, final = 0.480757 4.93054e-07 Force max component initial, final = 0.284224 2.98874e-07 Final line search alpha, max atom move = 1 2.98874e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45008 | 0.45008 | 0.45008 | 0.0 | 84.10 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 5.05 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 2.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04223 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382493 -408.85202 -408.85202 -19.380987 -374.561 374.5196 -58.101558 -408.85202 0 1382500 -408.85213 -408.85213 4.6271027 6.2315461 -6.8754688 14.525231 -408.85213 0 1382600 -408.85214 -408.85214 0.21294045 0.2635754 0.061996089 0.31324987 -408.85214 0 1382700 -408.85214 -408.85214 -0.040541935 -0.0066378012 -0.0011474222 -0.11384058 -408.85214 0 1382722 -408.85214 -408.85214 0.031397312 0.021325596 0.034325958 0.038540383 -408.85214 0 Loop time of 0.244098 on 1 procs for 229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.852016465 -408.852138835 -408.852138835 Force two-norm initial, final = 0.455818 5.06053e-05 Force max component initial, final = 0.320214 3.29489e-05 Final line search alpha, max atom move = 1 3.29489e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21352 | 0.21352 | 0.21352 | 0.0 | 87.47 Neigh | 0.0045917 | 0.0045917 | 0.0045917 | 0.0 | 1.88 Comm | 0.0065281 | 0.0065281 | 0.0065281 | 0.0 | 2.67 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.08 Other | | 0.0192 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 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 : 1382722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382722 -408.83814 -408.83814 50.251546 -396.04651 391.87156 154.92958 -408.83814 0 1382800 -408.83837 -408.83837 -0.22135239 -0.1886917 0.011202553 -0.48656802 -408.83837 0 1382900 -408.83837 -408.83837 0.042785873 0.36630699 -0.30437994 0.066430568 -408.83837 0 1383000 -408.83837 -408.83837 0.0034675097 0.012461511 0.018146374 -0.020205356 -408.83837 0 1383100 -408.83837 -408.83837 -4.2928462e-05 -5.6640577e-05 -5.1577365e-05 -2.0567446e-05 -408.83837 0 1383146 -408.83837 -408.83837 -3.8524388e-07 -9.5851146e-08 -7.187814e-07 -3.410991e-07 -408.83837 0 Loop time of 0.467066 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838138203 -408.838368721 -408.838368721 Force two-norm initial, final = 0.496178 1.40248e-09 Force max component initial, final = 0.338577 6.14307e-10 Final line search alpha, max atom move = 1 6.14307e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40672 | 0.40672 | 0.40672 | 0.0 | 87.08 Neigh | 0.0095339 | 0.0095339 | 0.0095339 | 0.0 | 2.04 Comm | 0.012619 | 0.012619 | 0.012619 | 0.0 | 2.70 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.08 Other | | 0.03773 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 18 Dangerous builds = 9 All done Total wall time: 0:33:56 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 0 0) to (4.42712 2.556 121.044) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90283 5.112 6.26089 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.72008 -407.72008 3761.597 -674.89396 -674.89396 12634.579 -407.72008 0 100 -408.32052 -408.32052 -58.461775 -144.82973 -112.86813 82.31254 -408.32052 0 200 -408.32631 -408.32631 164.09084 222.98832 235.82811 33.456085 -408.32631 0 300 -408.32786 -408.32786 48.877259 14.002488 86.249859 46.379429 -408.32786 0 400 -408.32805 -408.32805 -57.719694 -38.405903 -63.110311 -71.64287 -408.32805 0 469 -408.51573 -408.51573 -163.3545 -723.02444 -407.28511 640.24605 -408.51573 0 Loop time of 0.656823 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.720077965 -408.515725829 -408.515725829 Force two-norm initial, final = 11.9066 1.11618 Force max component initial, final = 10.8013 0.620026 Final line search alpha, max atom move = 7.6906e-09 4.76837e-09 Iterations, force evaluations = 469 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4404 | 0.4404 | 0.4404 | 0.0 | 67.05 Neigh | 0.1497 | 0.1497 | 0.1497 | 0.0 | 22.79 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 3.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04273 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 293 Dangerous builds = 174 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -407.56366 -407.56366 3252.3733 1437.8326 -3376.1342 11695.422 -407.56366 0 500 -408.16641 -408.16641 1188.7752 -864.24953 898.1161 3532.4589 -408.16641 0 600 -408.81102 -408.81102 44.6592 215.26338 238.02576 -319.31154 -408.81102 0 700 -408.84594 -408.84594 -109.72215 -118.02805 -85.28738 -125.85102 -408.84594 0 800 -408.85132 -408.85132 -201.39537 -271.95663 -386.18966 53.960177 -408.85132 0 900 -408.85226 -408.85226 -72.569394 -33.628978 -102.02409 -82.055116 -408.85226 0 1000 -408.85255 -408.85255 -12.324286 -4.3109835 -21.548824 -11.113052 -408.85255 0 1100 -408.85272 -408.85272 -39.330333 -38.228792 -54.923413 -24.838794 -408.85272 0 1200 -408.85278 -408.85278 -19.653076 -91.624546 -3.4156228 36.080942 -408.85278 0 1300 -408.8528 -408.8528 -3.1106401 -6.9422619 -2.4058751 0.016216669 -408.8528 0 1400 -408.85282 -408.85282 0.96829511 1.0812478 0.32743964 1.4961979 -408.85282 0 1500 -408.85283 -408.85283 2.0059554 1.7832169 4.6718802 -0.43723107 -408.85283 0 1600 -408.85283 -408.85283 -0.54374231 -0.42693284 -0.6737557 -0.53053838 -408.85283 0 1700 -408.85283 -408.85283 -0.1741434 -0.39943884 0.10373973 -0.2267311 -408.85283 0 1800 -408.85283 -408.85283 -0.38279534 -1.8986877 0.42889888 0.32140285 -408.85283 0 1900 -408.85283 -408.85283 -0.64181353 -4.0593951 -1.1804146 3.3143692 -408.85283 0 2000 -408.85283 -408.85283 -0.027268391 -0.19602198 0.093061546 0.021155263 -408.85283 0 2100 -408.85283 -408.85283 0.016959818 0.49464182 -0.25068136 -0.19308101 -408.85283 0 2200 -408.85283 -408.85283 0.13708333 0.004867263 -0.044010797 0.45039353 -408.85283 0 2300 -408.85283 -408.85283 -0.00057336148 0.012656668 0.0043404406 -0.018717194 -408.85283 0 2400 -408.85283 -408.85283 0.093821262 0.10965416 0.1289932 0.042816424 -408.85283 0 2500 -408.85283 -408.85283 0.12203388 0.12639461 0.14127225 0.098434764 -408.85283 0 2576 -408.85283 -408.85283 -0.019276971 -0.025559397 -0.034603427 0.0023319102 -408.85283 0 Loop time of 2.41633 on 1 procs for 2107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.563657055 -408.852831225 -408.852831225 Force two-norm initial, final = 11.2895 3.72122e-05 Force max component initial, final = 10.0101 2.96492e-05 Final line search alpha, max atom move = 1 2.96492e-05 Iterations, force evaluations = 2107 4212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 80.97 Neigh | 0.2 | 0.2 | 0.2 | 0.0 | 8.28 Comm | 0.07373 | 0.07373 | 0.07373 | 0.0 | 3.05 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1856 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 390 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576 -408.85255 -408.85255 1.0102992 -62.890078 62.86511 3.0558649 -408.85255 0 2600 -408.85255 -408.85255 -0.035177225 -0.055519699 0.038082993 -0.088094968 -408.85255 0 2700 -408.85255 -408.85255 0.0030839974 0.0032031516 0.0062642157 -0.00021537498 -408.85255 0 2800 -408.85255 -408.85255 0.0010460532 0.0009639699 0.00083471323 0.0013394766 -408.85255 0 2900 -408.85255 -408.85255 -1.0246859e-06 -2.5252867e-06 -1.1043671e-05 1.04949e-05 -408.85255 0 2989 -408.85255 -408.85255 5.1373203e-10 4.5538089e-09 -7.2045742e-09 4.1919614e-09 -408.85255 0 Loop time of 0.62138 on 1 procs for 413 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 = -408.852549184 -408.852552194 -408.852552194 Force two-norm initial, final = 0.0760683 1.47178e-11 Force max component initial, final = 0.0537642 6.15879e-12 Final line search alpha, max atom move = 1 6.15879e-12 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55569 | 0.55569 | 0.55569 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 2.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.05252 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 2989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2989 -408.85173 -408.85173 3.007773 -63.289438 63.387438 8.9253191 -408.85173 0 3000 -408.85173 -408.85173 -3.2401708 -4.1893953 -3.1537357 -2.3773815 -408.85173 0 3100 -408.85173 -408.85173 0.024672036 0.025203313 0.019468109 0.029344687 -408.85173 0 3200 -408.85173 -408.85173 -3.1687286e-05 -9.1796369e-05 8.7610114e-05 -9.0875603e-05 -408.85173 0 3231 -408.85173 -408.85173 -5.7073429e-06 -8.0427029e-05 -2.4736899e-05 8.80419e-05 -408.85173 0 Loop time of 0.240049 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.851727554 -408.851730951 -408.851730951 Force two-norm initial, final = 0.0769939 1.05635e-07 Force max component initial, final = 0.0541894 7.52661e-08 Final line search alpha, max atom move = 1 7.52661e-08 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21358 | 0.21358 | 0.21358 | 0.0 | 88.98 Neigh | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.38 Comm | 0.0063829 | 0.0063829 | 0.0063829 | 0.0 | 2.66 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.09 Other | | 0.0189 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 3231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3231 -408.85039 -408.85039 4.8995625 -63.594551 63.763981 14.529258 -408.85039 0 3300 -408.85039 -408.85039 -0.19205692 -0.19849866 0.73368138 -1.1113535 -408.85039 0 3400 -408.85039 -408.85039 0.080506066 0.027783142 -0.0051952335 0.21893029 -408.85039 0 3499 -408.85039 -408.85039 -0.020245782 -0.038339298 -0.024784209 0.00238616 -408.85039 0 Loop time of 0.274924 on 1 procs for 268 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.850388349 -408.850392419 -408.850392419 Force two-norm initial, final = 0.0780847 4.44366e-05 Force max component initial, final = 0.0545114 3.2778e-05 Final line search alpha, max atom move = 1 3.2778e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24436 | 0.24436 | 0.24436 | 0.0 | 88.88 Neigh | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.34 Comm | 0.0073993 | 0.0073993 | 0.0073993 | 0.0 | 2.69 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.08 Other | | 0.02197 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 3499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3499 -408.84856 -408.84856 6.6801761 -63.819098 64.004197 19.85543 -408.84856 0 3500 -408.84856 -408.84856 -18.125482 -15.855628 -15.952127 -22.568691 -408.84856 0 3600 -408.84856 -408.84856 -0.050413821 -0.43871931 -0.048184585 0.33566244 -408.84856 0 3700 -408.84856 -408.84856 -0.0054970162 0.0076883196 0.094069575 -0.11824894 -408.84856 0 3800 -408.84856 -408.84856 -0.0050389354 0.0097018081 -0.04764401 0.022825396 -408.84856 0 3900 -408.84856 -408.84856 -0.0029241797 -0.00068888866 -0.0005995724 -0.0074840779 -408.84856 0 4000 -408.84856 -408.84856 -7.4894004e-09 -2.9450722e-07 -2.4390272e-07 5.1594173e-07 -408.84856 0 4035 -408.84856 -408.84856 1.1204729e-08 1.2287991e-08 8.7473959e-09 1.2578802e-08 -408.84856 0 Loop time of 0.558438 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.848557778 -408.848562758 -408.848562758 Force two-norm initial, final = 0.0792972 2.79963e-11 Force max component initial, final = 0.0547169 1.07535e-11 Final line search alpha, max atom move = 1 1.07535e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49742 | 0.49742 | 0.49742 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 2.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.08 Other | | 0.04564 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 4035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4035 -408.84626 -408.84626 8.4067493 -63.850161 64.183264 24.887145 -408.84626 0 4100 -408.84627 -408.84627 -0.71386141 -0.51871557 -0.6746176 -0.94825105 -408.84627 0 4200 -408.84627 -408.84627 -0.19035911 -0.36589411 -0.21093594 0.0057527209 -408.84627 0 4300 -408.84627 -408.84627 -0.23946818 -0.30867306 -0.12660598 -0.28312549 -408.84627 0 4400 -408.84627 -408.84627 -0.10969473 -0.0092204981 -0.19583627 -0.12402743 -408.84627 0 4500 -408.84627 -408.84627 0.00010037789 4.5567688e-05 0.00015142353 0.00010414247 -408.84627 0 4600 -408.84627 -408.84627 4.5793099e-07 -2.312837e-08 -5.4246972e-07 1.9393911e-06 -408.84627 0 4700 -408.84627 -408.84627 4.3479535e-09 8.9424853e-09 -1.3471352e-09 5.4485104e-09 -408.84627 0 4721 -408.84627 -408.84627 3.5182989e-09 5.0648958e-09 2.1386173e-09 3.3513835e-09 -408.84627 0 Loop time of 0.742354 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.846263076 -408.846269163 -408.846269163 Force two-norm initial, final = 0.0805548 8.11476e-12 Force max component initial, final = 0.0548703 4.33026e-12 Final line search alpha, max atom move = 1 4.33026e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65948 | 0.65948 | 0.65948 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.69 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.06207 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 4721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4721 -408.84353 -408.84353 10.015352 -63.804484 64.227297 29.623244 -408.84353 0 4800 -408.84354 -408.84354 -0.16729746 0.79277148 0.40351097 -1.6981748 -408.84354 0 4900 -408.84354 -408.84354 -0.022925292 0.29636307 0.069581751 -0.4347207 -408.84354 0 5000 -408.84354 -408.84354 -0.029883319 -0.22528524 -0.094066864 0.22970214 -408.84354 0 5100 -408.84354 -408.84354 -0.012535828 -0.0059928219 -0.019054115 -0.012560545 -408.84354 0 5200 -408.84354 -408.84354 -1.7272288e-07 5.3876851e-06 -5.4311106e-07 -5.3627427e-06 -408.84354 0 5300 -408.84354 -408.84354 -2.950992e-08 -3.6265345e-08 -3.6406511e-08 -1.5857905e-08 -408.84354 0 5353 -408.84354 -408.84354 1.9963411e-09 -2.5602421e-10 3.937028e-09 2.3080194e-09 -408.84354 0 Loop time of 0.681797 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.843532332 -408.843539668 -408.843539668 Force two-norm initial, final = 0.0818344 5.62784e-12 Force max component initial, final = 0.0549083 3.36564e-12 Final line search alpha, max atom move = 1 3.36564e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.57 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.08 Other | | 0.05391 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 5353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5353 -408.84039 -408.84039 11.523718 -63.646383 64.16261 34.054928 -408.84039 0 5400 -408.8404 -408.8404 -2.8932175 -3.8466912 -3.6756621 -1.1572993 -408.8404 0 5500 -408.8404 -408.8404 0.61886395 0.79911825 0.58074833 0.47672526 -408.8404 0 5600 -408.8404 -408.8404 -0.05939451 -0.011856182 0.21593157 -0.38225892 -408.8404 0 5700 -408.8404 -408.8404 -0.12043852 -0.13968705 -0.13801672 -0.083611788 -408.8404 0 5800 -408.8404 -408.8404 2.5926668e-06 -1.7863184e-06 -5.0804186e-07 1.0072361e-05 -408.8404 0 5879 -408.8404 -408.8404 -1.8610452e-08 -1.708129e-07 1.006763e-07 1.4305244e-08 -408.8404 0 Loop time of 0.530239 on 1 procs for 526 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 = -408.840394273 -408.84040296 -408.84040296 Force two-norm initial, final = 0.0830863 1.83414e-10 Force max component initial, final = 0.0548534 1.4604e-10 Final line search alpha, max atom move = 1 1.4604e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47242 | 0.47242 | 0.47242 | 0.0 | 89.10 Neigh | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.17 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 2.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04216 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 5879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5879 -408.83727 -408.83727 10.475005 -67.594963 61.558237 37.461741 -408.83727 0 5900 -408.83728 -408.83728 -0.11046372 -0.25123111 0.18015973 -0.26031977 -408.83728 0 6000 -408.83728 -408.83728 0.057751984 -0.10555691 0.48972796 -0.2109151 -408.83728 0 6100 -408.83728 -408.83728 0.028566764 0.13964956 0.026397589 -0.080346855 -408.83728 0 6200 -408.83728 -408.83728 0.017480107 0.030890373 -0.087877072 0.10942702 -408.83728 0 6300 -408.83728 -408.83728 0.00017940891 -0.00097309807 0.0020096347 -0.00049830995 -408.83728 0 6396 -408.83728 -408.83728 3.466024e-07 3.4143542e-08 6.3601659e-07 3.6964707e-07 -408.83728 0 Loop time of 0.548346 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.837270871 -408.837280807 -408.837280807 Force two-norm initial, final = 0.0850805 7.94996e-10 Force max component initial, final = 0.0577882 5.4372e-10 Final line search alpha, max atom move = 1 5.4372e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48712 | 0.48712 | 0.48712 | 0.0 | 88.83 Neigh | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.17 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 2.68 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.08 Other | | 0.04503 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 6396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6396 -408.83342 -408.83342 14.171095 -63.105476 63.649481 41.969281 -408.83342 0 6400 -408.83342 -408.83342 -17.878909 -32.769464 -20.542284 -0.32497879 -408.83342 0 6500 -408.83343 -408.83343 -0.00085941738 0.24684318 -0.18735794 -0.062063493 -408.83343 0 6600 -408.83343 -408.83343 0.01194281 0.012392544 0.020670666 0.0027652195 -408.83343 0 6700 -408.83343 -408.83343 8.0502543e-07 -0.00012979786 4.7853369e-05 8.4359569e-05 -408.83343 0 6800 -408.83343 -408.83343 1.337851e-08 -4.3105743e-07 -3.4842583e-07 8.1961878e-07 -408.83343 0 6900 -408.83343 -408.83343 -3.8243883e-09 6.5100368e-09 -1.691406e-08 -1.0691415e-09 -408.83343 0 6953 -408.83343 -408.83343 -8.0713982e-10 4.649936e-10 -1.7537378e-09 -1.1326752e-09 -408.83343 0 Loop time of 0.581576 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.833416388 -408.833427913 -408.833427913 Force two-norm initial, final = 0.0853798 3.2664e-12 Force max component initial, final = 0.0544155 1.49926e-12 Final line search alpha, max atom move = 1 1.49926e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51755 | 0.51755 | 0.51755 | 0.0 | 88.99 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.16 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.66 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04703 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 6953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6953 -408.82924 -408.82924 15.367939 -62.63069 63.268876 45.46563 -408.82924 0 7000 -408.82926 -408.82926 3.1053595 3.4085653 3.0054656 2.9020476 -408.82926 0 7100 -408.82926 -408.82926 -0.12816779 -0.70493661 0.17311519 0.14731806 -408.82926 0 7200 -408.82926 -408.82926 0.18769622 0.16215999 0.0046442923 0.39628437 -408.82926 0 7300 -408.82926 -408.82926 0.071755072 0.092008946 0.11981649 0.0034397774 -408.82926 0 7400 -408.82926 -408.82926 0.00043883175 -0.0010698753 -0.0066034035 0.008989774 -408.82926 0 7454 -408.82926 -408.82926 9.8692656e-05 -0.0012329497 0.001101541 0.00042748666 -408.82926 0 Loop time of 0.556812 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.829243271 -408.829256215 -408.829256215 Force two-norm initial, final = 0.086353 1.48378e-06 Force max component initial, final = 0.0540907 1.05416e-06 Final line search alpha, max atom move = 1 1.05416e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49328 | 0.49328 | 0.49328 | 0.0 | 88.59 Neigh | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.17 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 2.71 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Other | | 0.04695 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 7454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7454 -408.82555 -408.82555 11.619867 -66.098857 58.000956 42.957502 -408.82555 0 7500 -408.82557 -408.82557 -0.18694527 0.32004247 -0.051384943 -0.82949333 -408.82557 0 7600 -408.82557 -408.82557 -0.1330002 -0.61918778 -0.23653483 0.45672202 -408.82557 0 7700 -408.82557 -408.82557 0.086533719 -0.088169035 0.05503151 0.29273868 -408.82557 0 7800 -408.82557 -408.82557 -0.02492837 -0.060837227 -0.0025935987 -0.011354283 -408.82557 0 7900 -408.82557 -408.82557 0.00048768745 0.00040850911 0.00046233818 0.00059221504 -408.82557 0 7970 -408.82557 -408.82557 -3.1645402e-05 -3.4875967e-05 -2.9021201e-05 -3.1039038e-05 -408.82557 0 Loop time of 0.552423 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.825554566 -408.825567543 -408.825567543 Force two-norm initial, final = 0.0846489 4.70308e-08 Force max component initial, final = 0.0565108 2.9819e-08 Final line search alpha, max atom move = 1 2.9819e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48965 | 0.48965 | 0.48965 | 0.0 | 88.64 Neigh | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.17 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 2.74 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.09 Other | | 0.04614 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 7970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7970 -408.82084 -408.82084 17.367172 -61.453519 62.136262 51.418774 -408.82084 0 8000 -408.82086 -408.82086 -0.55245326 -0.16648473 -0.41541287 -1.0754622 -408.82086 0 8100 -408.82086 -408.82086 -0.18200417 -0.10491613 -0.28577224 -0.15532415 -408.82086 0 8200 -408.82086 -408.82086 -0.061025475 -0.068581352 0.054391226 -0.1688863 -408.82086 0 8300 -408.82086 -408.82086 -0.0015015575 0.0029372531 -0.004837684 -0.0026042415 -408.82086 0 8400 -408.82086 -408.82086 -4.7674472e-05 0.00048371761 -0.00073126784 0.00010452681 -408.82086 0 8500 -408.82086 -408.82086 2.3889065e-08 1.4001511e-08 3.7589319e-08 2.0076366e-08 -408.82086 0 8552 -408.82086 -408.82086 -2.4792145e-10 -3.3051855e-09 2.0879194e-09 4.7350171e-10 -408.82086 0 Loop time of 0.614801 on 1 procs for 582 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 = -408.820844243 -408.820859839 -408.820859839 Force two-norm initial, final = 0.0878122 4.97661e-12 Force max component initial, final = 0.0531234 2.82597e-12 Final line search alpha, max atom move = 1 2.82597e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54627 | 0.54627 | 0.54627 | 0.0 | 88.85 Neigh | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.20 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 2.70 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.08 Other | | 0.05016 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 8552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -408.8159 -408.8159 18.249953 -60.693436 61.46513 53.978164 -408.8159 0 8600 -408.81592 -408.81592 0.37001062 0.072377989 0.47447799 0.56317588 -408.81592 0 8700 -408.81592 -408.81592 -0.13007241 0.041009113 -0.3496793 -0.081547048 -408.81592 0 8800 -408.81592 -408.81592 -0.0012943322 -0.00086808636 -0.0037506522 0.00073574186 -408.81592 0 8900 -408.81592 -408.81592 -0.0046180657 -0.014431686 -5.8300357e-05 0.00063578962 -408.81592 0 9000 -408.81592 -408.81592 -3.3813969e-07 -4.7754503e-07 -2.0762022e-07 -3.2925381e-07 -408.81592 0 9028 -408.81592 -408.81592 -1.1771025e-08 1.241342e-08 -2.2365042e-08 -2.5361454e-08 -408.81592 0 Loop time of 0.493183 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.815904669 -408.815921471 -408.815921471 Force two-norm initial, final = 0.0883149 5.52107e-11 Force max component initial, final = 0.0525503 2.16827e-11 Final line search alpha, max atom move = 1 2.16827e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4343 | 0.4343 | 0.4343 | 0.0 | 88.06 Neigh | 0.0053186 | 0.0053186 | 0.0053186 | 0.0 | 1.08 Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 2.75 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.0395 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 9028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9028 -408.81076 -408.81076 19.029753 -59.846211 60.704168 56.231303 -408.81076 0 9100 -408.81078 -408.81078 -0.66288594 -1.9347584 1.4311071 -1.4850065 -408.81078 0 9200 -408.81078 -408.81078 0.49431837 0.54049224 0.2663132 0.67614968 -408.81078 0 9300 -408.81078 -408.81078 0.0079374853 0.066705517 -0.032567813 -0.010325248 -408.81078 0 9400 -408.81078 -408.81078 -0.0015888621 0.005252115 -0.00051587255 -0.0095028287 -408.81078 0 9500 -408.81078 -408.81078 -0.0015670251 -0.0013983877 -0.0023390674 -0.00096362024 -408.81078 0 9600 -408.81078 -408.81078 -1.0497763e-05 -2.2782619e-05 -3.3395423e-05 2.4684753e-05 -408.81078 0 9700 -408.81078 -408.81078 -3.3804408e-07 -4.7641118e-07 -1.8367561e-06 1.2990351e-06 -408.81078 0 9784 -408.81078 -408.81078 -3.2108531e-09 -3.8189124e-09 -9.8916382e-09 4.0779914e-09 -408.81078 0 Loop time of 0.778724 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.81076324 -408.810781132 -408.810781132 Force two-norm initial, final = 0.0886377 2.62482e-11 Force max component initial, final = 0.0519004 8.45684e-12 Final line search alpha, max atom move = 1 8.45684e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69079 | 0.69079 | 0.69079 | 0.0 | 88.71 Neigh | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.40 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.72 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06288 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 9784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9784 -408.80545 -408.80545 19.707772 -58.916183 59.856887 58.182613 -408.80545 0 9800 -408.80546 -408.80546 -7.3621787 -12.499341 1.7957303 -11.382926 -408.80546 0 9900 -408.80547 -408.80547 0.090100333 0.53842036 -0.12293851 -0.14518085 -408.80547 0 10000 -408.80547 -408.80547 0.011956165 0.026817075 -0.022959284 0.032010704 -408.80547 0 10073 -408.80547 -408.80547 -0.0016627872 -0.00079716383 -0.0021671712 -0.0020240267 -408.80547 0 Loop time of 0.327349 on 1 procs for 289 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.805448153 -408.805467004 -408.805467004 Force two-norm initial, final = 0.0887736 2.83796e-06 Force max component initial, final = 0.0511767 1.85285e-06 Final line search alpha, max atom move = 1 1.85285e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28763 | 0.28763 | 0.28763 | 0.0 | 87.87 Neigh | 0.0028288 | 0.0028288 | 0.0028288 | 0.0 | 0.86 Comm | 0.0090475 | 0.0090475 | 0.0090475 | 0.0 | 2.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.09 Other | | 0.02749 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 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 : 10073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10073 -408.79999 -408.79999 20.284052 -57.908316 58.924802 59.835669 -408.79999 0 10100 -408.80001 -408.80001 0.23336646 -1.0904595 11.022001 -9.2314426 -408.80001 0 10200 -408.80001 -408.80001 0.71098033 1.6777998 0.34979886 0.10534239 -408.80001 0 10300 -408.80001 -408.80001 0.14720845 0.50697225 -0.15276642 0.087419532 -408.80001 0 10400 -408.80001 -408.80001 0.10580392 0.20856478 -0.0014797504 0.11032674 -408.80001 0 10500 -408.80001 -408.80001 0.00031322787 0.00041699056 0.0014766124 -0.00095391933 -408.80001 0 10600 -408.80001 -408.80001 9.9705388e-05 0.0001152545 0.00014141866 4.2443003e-05 -408.80001 0 10700 -408.80001 -408.80001 1.9847869e-07 3.9375097e-07 1.8832035e-07 1.3364754e-08 -408.80001 0 10800 -408.80001 -408.80001 -4.3672776e-07 -5.6829067e-07 -3.4286704e-07 -3.9902558e-07 -408.80001 0 10827 -408.80001 -408.80001 3.3029429e-08 -2.4678732e-08 -1.5747848e-07 2.812455e-07 -408.80001 0 Loop time of 0.853251 on 1 procs for 754 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 = -408.799986998 -408.800006665 -408.800006665 Force two-norm initial, final = 0.0887163 2.77042e-10 Force max component initial, final = 0.0511593 2.4046e-10 Final line search alpha, max atom move = 1 2.4046e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74807 | 0.74807 | 0.74807 | 0.0 | 87.67 Neigh | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.33 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 4.00 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.08 Other | | 0.06737 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 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 : 10827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10827 -408.79441 -408.79441 20.765515 -56.824431 57.918076 61.2029 -408.79441 0 10900 -408.79443 -408.79443 0.77058195 1.1998923 -2.4287632 3.5406168 -408.79443 0 11000 -408.79443 -408.79443 -0.00046141763 0.0030243667 0.0029910656 -0.0073996852 -408.79443 0 11100 -408.79443 -408.79443 0.00023451623 0.00022303865 0.00014187332 0.00033863672 -408.79443 0 11200 -408.79443 -408.79443 -1.6052779e-07 -2.7058327e-07 -8.820023e-07 6.7100219e-07 -408.79443 0 11280 -408.79443 -408.79443 -3.1294157e-09 -6.3367289e-09 -1.1973683e-08 8.9221653e-09 -408.79443 0 Loop time of 0.468875 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.794406679 -408.794427009 -408.794427009 Force two-norm initial, final = 0.0884682 1.45336e-11 Force max component initial, final = 0.052329 1.02374e-11 Final line search alpha, max atom move = 1 1.02374e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41374 | 0.41374 | 0.41374 | 0.0 | 88.24 Neigh | 0.003809 | 0.003809 | 0.003809 | 0.0 | 0.81 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 2.74 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.08 Other | | 0.03801 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11280 -408.78873 -408.78873 21.149374 -55.671133 56.834034 62.285223 -408.78873 0 11300 -408.78875 -408.78875 -3.2141183 -12.293245 2.6040206 0.046869573 -408.78875 0 11400 -408.78875 -408.78875 -0.56861088 -0.66505872 -0.48676915 -0.55400477 -408.78875 0 11500 -408.78875 -408.78875 -0.21637946 -0.077777996 -0.29638988 -0.27497051 -408.78875 0 11600 -408.78875 -408.78875 -0.092740513 -0.065039137 -0.12648592 -0.086696484 -408.78875 0 11700 -408.78875 -408.78875 -0.0012209905 0.0025671092 -0.003907291 -0.0023227897 -408.78875 0 11800 -408.78875 -408.78875 -0.0023261026 -0.0012854869 -0.0027317898 -0.0029610313 -408.78875 0 11871 -408.78875 -408.78875 4.9592419e-05 0.00013296288 7.6213686e-05 -6.0399306e-05 -408.78875 0 Loop time of 0.628515 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.788733346 -408.788754183 -408.788754183 Force two-norm initial, final = 0.0880235 1.6269e-07 Force max component initial, final = 0.0532552 1.13694e-07 Final line search alpha, max atom move = 1 1.13694e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55663 | 0.55663 | 0.55663 | 0.0 | 88.56 Neigh | 0.0039151 | 0.0039151 | 0.0039151 | 0.0 | 0.62 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 2.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.05052 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11871 -408.78299 -408.78299 21.439905 -54.451558 55.678721 63.092551 -408.78299 0 11900 -408.78301 -408.78301 3.6167419 3.9671663 4.4015857 2.4814736 -408.78301 0 12000 -408.78301 -408.78301 0.013035031 -0.085334205 -0.049491523 0.17393082 -408.78301 0 12072 -408.78301 -408.78301 0.048769367 0.044167194 0.035390662 0.066750245 -408.78301 0 Loop time of 0.204966 on 1 procs for 201 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 = -408.782992339 -408.783013524 -408.783013524 Force two-norm initial, final = 0.0873848 7.49102e-05 Force max component initial, final = 0.0539463 5.70729e-05 Final line search alpha, max atom move = 1 5.70729e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18059 | 0.18059 | 0.18059 | 0.0 | 88.11 Neigh | 0.0028324 | 0.0028324 | 0.0028324 | 0.0 | 1.38 Comm | 0.0054984 | 0.0054984 | 0.0054984 | 0.0 | 2.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.07 Other | | 0.01587 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 12072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12072 -408.77721 -408.77721 21.688167 -53.126181 54.490961 63.699722 -408.77721 0 12100 -408.77723 -408.77723 -0.78466592 -0.38688812 -0.76738403 -1.1997256 -408.77723 0 12200 -408.77723 -408.77723 0.087361275 0.025440048 0.19619577 0.040448003 -408.77723 0 12300 -408.77723 -408.77723 0.061711655 0.032614951 0.042466348 0.11005367 -408.77723 0 12400 -408.77723 -408.77723 0.045379217 0.035337027 0.042986199 0.057814426 -408.77723 0 12500 -408.77723 -408.77723 -0.0043964612 -0.0036144064 -0.0043984715 -0.0051765057 -408.77723 0 12600 -408.77723 -408.77723 7.1926275e-08 1.5688525e-07 -8.8960971e-09 6.778967e-08 -408.77723 0 12629 -408.77723 -408.77723 6.908354e-09 2.9642394e-08 -9.4802713e-09 5.6293917e-10 -408.77723 0 Loop time of 0.60526 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.777208138 -408.777229517 -408.777229517 Force two-norm initial, final = 0.0865865 3.27095e-11 Force max component initial, final = 0.0544663 2.53473e-11 Final line search alpha, max atom move = 1 2.53473e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53347 | 0.53347 | 0.53347 | 0.0 | 88.14 Neigh | 0.0051217 | 0.0051217 | 0.0051217 | 0.0 | 0.85 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 2.72 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.04957 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 12629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12629 -408.7714 -408.7714 21.75093 -51.83068 53.168474 63.914995 -408.7714 0 12700 -408.77142 -408.77142 -1.2770989 -2.8532538 0.5014635 -1.4795063 -408.77142 0 12800 -408.77143 -408.77143 -1.2705787 -0.71202207 -1.4463451 -1.653369 -408.77143 0 12900 -408.77143 -408.77143 -0.31762352 -0.15805264 -0.31985572 -0.4749622 -408.77143 0 13000 -408.77143 -408.77143 0.11004191 0.00968317 0.53778097 -0.21733841 -408.77143 0 13100 -408.77143 -408.77143 -0.0051550658 -0.0076921566 -0.0041940534 -0.0035789875 -408.77143 0 13200 -408.77143 -408.77143 3.564664e-06 -6.3949123e-06 6.0235518e-06 1.1065353e-05 -408.77143 0 13209 -408.77143 -408.77143 4.3085303e-06 4.4905241e-06 -3.2777031e-06 1.171277e-05 -408.77143 0 Loop time of 0.628001 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.771404354 -408.771425758 -408.771425758 Force two-norm initial, final = 0.0855347 2.50026e-08 Force max component initial, final = 0.0546513 1.0015e-08 Final line search alpha, max atom move = 1 1.0015e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5533 | 0.5533 | 0.5533 | 0.0 | 88.10 Neigh | 0.0046589 | 0.0046589 | 0.0046589 | 0.0 | 0.74 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 2.82 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05167 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13209 -408.7656 -408.7656 21.777406 -50.436884 51.821213 63.947888 -408.7656 0 13300 -408.76562 -408.76562 -0.38099948 -1.4791259 0.61508626 -0.27895879 -408.76562 0 13400 -408.76562 -408.76562 0.22851399 0.15686014 0.59468208 -0.066000245 -408.76562 0 13500 -408.76562 -408.76562 -0.0087410476 -0.19132597 0.11886399 0.046238844 -408.76562 0 13600 -408.76562 -408.76562 -0.00081492477 -0.003010167 0.0092212943 -0.0086559016 -408.76562 0 13700 -408.76562 -408.76562 1.5877843e-07 -2.9965976e-06 3.0061437e-06 4.6678921e-07 -408.76562 0 13800 -408.76562 -408.76562 4.8375588e-09 5.5436394e-09 6.1969536e-09 2.7720833e-09 -408.76562 0 Loop time of 0.625698 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.765603641 -408.765624925 -408.765624925 Force two-norm initial, final = 0.0843307 8.23959e-12 Force max component initial, final = 0.0546803 5.29879e-12 Final line search alpha, max atom move = 1 5.29879e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55177 | 0.55177 | 0.55177 | 0.0 | 88.19 Neigh | 0.0050302 | 0.0050302 | 0.0050302 | 0.0 | 0.80 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 2.72 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.05121 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 13800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13800 -408.76098 -408.76098 14.497927 -50.671736 49.648146 44.517372 -408.76098 0 13864 -408.761 -408.761 0.75735668 0.38415897 -0.21208717 2.0999982 -408.761 0 Loop time of 0.088382 on 1 procs for 64 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.76098265 -408.760999706 -408.760999706 Force two-norm initial, final = 0.0735126 0.00234497 Force max component initial, final = 0.0433289 0.00179567 Final line search alpha, max atom move = 0.00195312 3.50716e-06 Iterations, force evaluations = 64 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07497 | 0.07497 | 0.07497 | 0.0 | 84.83 Neigh | 0.0041919 | 0.0041919 | 0.0041919 | 0.0 | 4.74 Comm | 0.0025008 | 0.0025008 | 0.0025008 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.07 Other | | 0.006656 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 13864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13864 -408.75525 -408.75525 22.311858 -47.160188 48.795546 65.300217 -408.75525 0 13900 -408.75527 -408.75527 -3.6117601 -6.022738 -2.6241007 -2.1884418 -408.75527 0 14000 -408.75528 -408.75528 -0.22466791 -0.12709699 -0.16289848 -0.38400826 -408.75528 0 14100 -408.75528 -408.75528 -0.076047776 0.018892162 -0.14055262 -0.10648287 -408.75528 0 14200 -408.75528 -408.75528 -0.028427536 -0.023051174 0.025685475 -0.087916909 -408.75528 0 14300 -408.75528 -408.75528 -0.00076409116 -0.0037739283 0.027100349 -0.025618694 -408.75528 0 14400 -408.75528 -408.75528 -6.0604843e-08 -5.764293e-07 -5.8031058e-07 9.7492535e-07 -408.75528 0 14500 -408.75528 -408.75528 1.0686671e-07 2.056603e-07 9.2678435e-08 2.2261408e-08 -408.75528 0 14504 -408.75528 -408.75528 -1.2180546e-08 -1.3387184e-08 1.7110398e-08 -4.0264853e-08 -408.75528 0 Loop time of 0.674419 on 1 procs for 640 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 = -408.755253499 -408.755276678 -408.755276678 Force two-norm initial, final = 0.0824963 4.11749e-11 Force max component initial, final = 0.0558381 3.44299e-11 Final line search alpha, max atom move = 1 3.44299e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59651 | 0.59651 | 0.59651 | 0.0 | 88.45 Neigh | 0.0048039 | 0.0048039 | 0.0048039 | 0.0 | 0.71 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.70 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.08 Other | | 0.05422 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 14504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14504 -408.7496 -408.7496 21.321801 -45.991952 47.478485 62.478869 -408.7496 0 14600 -408.74962 -408.74962 0.047047032 -0.56818805 0.38642305 0.3229061 -408.74962 0 14700 -408.74962 -408.74962 0.45182115 0.10098245 0.52381427 0.73066671 -408.74962 0 14800 -408.74962 -408.74962 -0.24723151 -0.45295374 -0.020423039 -0.26831774 -408.74962 0 14900 -408.74962 -408.74962 -0.025828346 0.0037054003 -0.057363219 -0.02382722 -408.74962 0 14965 -408.74962 -408.74962 -0.00016993227 -0.00011254551 -0.00011698534 -0.00028026596 -408.74962 0 Loop time of 0.495649 on 1 procs for 461 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 = -408.749598577 -408.749618643 -408.749618643 Force two-norm initial, final = 0.0795893 3.1886e-07 Force max component initial, final = 0.0534265 2.39655e-07 Final line search alpha, max atom move = 1 2.39655e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43453 | 0.43453 | 0.43453 | 0.0 | 87.67 Neigh | 0.0071106 | 0.0071106 | 0.0071106 | 0.0 | 1.43 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.03972 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 14965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14965 -408.74403 -408.74403 21.038723 -44.415748 45.923764 61.608153 -408.74403 0 15000 -408.74404 -408.74404 -2.426372 -3.9040042 -0.081751383 -3.2933604 -408.74404 0 15100 -408.74404 -408.74404 -0.024036289 0.071162866 -0.036537242 -0.10673449 -408.74404 0 15200 -408.74404 -408.74404 -0.023106685 -0.035744244 -0.010363753 -0.023212056 -408.74404 0 15300 -408.74404 -408.74404 -0.00048303534 0.00068219593 0.00033503292 -0.0024663349 -408.74404 0 15400 -408.74404 -408.74404 -4.0503143e-08 -4.4834847e-08 -6.565249e-08 -1.1022091e-08 -408.74404 0 15403 -408.74404 -408.74404 3.6746976e-08 3.9795137e-08 3.4927903e-08 3.5517889e-08 -408.74404 0 Loop time of 0.465958 on 1 procs for 438 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 = -408.744025367 -408.744044789 -408.744044789 Force two-norm initial, final = 0.0776978 9.8565e-11 Force max component initial, final = 0.0526827 3.40317e-11 Final line search alpha, max atom move = 1 3.40317e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40925 | 0.40925 | 0.40925 | 0.0 | 87.83 Neigh | 0.0062416 | 0.0062416 | 0.0062416 | 0.0 | 1.34 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 2.72 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03732 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 15403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15403 -408.73855 -408.73855 20.686655 -42.802139 44.325799 60.536306 -408.73855 0 15500 -408.73857 -408.73857 -0.45342595 -1.0955161 0.24081516 -0.50557688 -408.73857 0 15600 -408.73857 -408.73857 -0.12796795 -0.025452358 -0.27449579 -0.083955696 -408.73857 0 15700 -408.73857 -408.73857 -0.30376041 -0.60937245 0.12051939 -0.42242817 -408.73857 0 15800 -408.73857 -408.73857 -0.015810187 -0.015416782 -0.018400149 -0.01361363 -408.73857 0 15900 -408.73857 -408.73857 0.00079445232 0.00088125044 0.00094258923 0.00055951729 -408.73857 0 16000 -408.73857 -408.73857 -1.2425241e-06 2.4570477e-07 -4.1859885e-06 2.1271143e-07 -408.73857 0 16005 -408.73857 -408.73857 8.1446374e-07 -5.685818e-06 2.7152747e-06 5.4139346e-06 -408.73857 0 Loop time of 0.672315 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.738554378 -408.738573052 -408.738573052 Force two-norm initial, final = 0.0756511 1.08999e-08 Force max component initial, final = 0.051767 4.86243e-09 Final line search alpha, max atom move = 1 4.86243e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59196 | 0.59196 | 0.59196 | 0.0 | 88.05 Neigh | 0.0057957 | 0.0057957 | 0.0057957 | 0.0 | 0.86 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 2.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.0556 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 16005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16005 -408.7332 -408.7332 20.268395 -41.15441 42.687307 59.272289 -408.7332 0 16100 -408.73322 -408.73322 0.53581161 1.4948164 -0.6957387 0.80835712 -408.73322 0 16200 -408.73322 -408.73322 0.15930271 0.25350729 0.17584358 0.048557281 -408.73322 0 16300 -408.73322 -408.73322 0.026260869 0.0027761028 0.017408058 0.058598445 -408.73322 0 16310 -408.73322 -408.73322 0.036153046 0.074392877 0.061454156 -0.027387894 -408.73322 0 Loop time of 0.334325 on 1 procs for 305 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 = -408.733202588 -408.73322042 -408.73322042 Force two-norm initial, final = 0.0734555 9.52842e-05 Force max component initial, final = 0.0506869 6.36205e-05 Final line search alpha, max atom move = 1 6.36205e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29498 | 0.29498 | 0.29498 | 0.0 | 88.23 Neigh | 0.0028563 | 0.0028563 | 0.0028563 | 0.0 | 0.85 Comm | 0.0089638 | 0.0089638 | 0.0089638 | 0.0 | 2.68 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.09 Other | | 0.02719 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 16310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16310 -408.72799 -408.72799 19.82331 -39.400507 41.072366 57.79807 -408.72799 0 16400 -408.728 -408.728 0.001738352 0.035880506 -0.054164426 0.023498976 -408.728 0 16500 -408.728 -408.728 -0.0002902578 -7.539413e-05 -0.0018497022 0.001054323 -408.728 0 16600 -408.728 -408.728 0.00037059743 0.0022955457 -0.0001785298 -0.0010052236 -408.728 0 16657 -408.728 -408.728 -0.00030479046 0.00024404139 0.00089299094 -0.0020514037 -408.728 0 Loop time of 0.379052 on 1 procs for 347 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 = -408.727986088 -408.728002958 -408.728002958 Force two-norm initial, final = 0.0710983 2.09245e-06 Force max component initial, final = 0.049427 1.75427e-06 Final line search alpha, max atom move = 1 1.75427e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3343 | 0.3343 | 0.3343 | 0.0 | 88.19 Neigh | 0.0027869 | 0.0027869 | 0.0027869 | 0.0 | 0.74 Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 2.70 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.08 Other | | 0.03137 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 16657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16657 -408.72292 -408.72292 19.24513 -37.770262 39.301315 56.204337 -408.72292 0 16700 -408.72294 -408.72294 -0.38861976 0.30439628 -2.0471146 0.57685905 -408.72294 0 16800 -408.72294 -408.72294 0.035453081 -0.048194082 0.25121827 -0.096664942 -408.72294 0 16900 -408.72294 -408.72294 0.28888512 0.062736039 0.48698649 0.31693282 -408.72294 0 16919 -408.72294 -408.72294 -0.037515879 0.012909664 -0.033458839 -0.091998462 -408.72294 0 Loop time of 0.284837 on 1 procs for 262 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.72291987 -408.722935797 -408.722935797 Force two-norm initial, final = 0.0686458 9.91483e-05 Force max component initial, final = 0.0480648 7.86741e-05 Final line search alpha, max atom move = 1 7.86741e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24976 | 0.24976 | 0.24976 | 0.0 | 87.68 Neigh | 0.0037708 | 0.0037708 | 0.0037708 | 0.0 | 1.32 Comm | 0.0078816 | 0.0078816 | 0.0078816 | 0.0 | 2.77 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.08 Other | | 0.02316 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 16919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16919 -408.71783 -408.71783 19.779377 -32.863443 37.519825 54.681749 -408.71783 0 17000 -408.71785 -408.71785 -0.35314948 1.6390842 1.2623189 -3.9608515 -408.71785 0 17100 -408.71785 -408.71785 -0.046721426 0.074097571 -0.16453507 -0.049726782 -408.71785 0 17200 -408.71785 -408.71785 -0.0041106103 -0.036661214 0.013409659 0.010919725 -408.71785 0 17300 -408.71785 -408.71785 -6.2173326e-06 -2.8234929e-05 5.7322755e-05 -4.7739824e-05 -408.71785 0 17400 -408.71785 -408.71785 2.8468688e-09 -9.2566945e-09 3.11886e-08 -1.3391299e-08 -408.71785 0 17460 -408.71785 -408.71785 6.6420777e-09 8.6444826e-09 2.4073641e-09 8.8743864e-09 -408.71785 0 Loop time of 0.58196 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.717832523 -408.717847589 -408.717847589 Force two-norm initial, final = 0.0649904 1.17079e-11 Force max component initial, final = 0.0467634 7.58921e-12 Final line search alpha, max atom move = 1 7.58921e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51408 | 0.51408 | 0.51408 | 0.0 | 88.34 Neigh | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 0.65 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 2.73 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.04767 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 17460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17460 -408.71312 -408.71312 17.963366 -34.369636 35.783993 52.47574 -408.71312 0 17500 -408.71313 -408.71313 1.4109967 1.5280025 0.33645625 2.3685315 -408.71313 0 17600 -408.71313 -408.71313 0.026134074 -0.25833055 0.17175624 0.16497653 -408.71313 0 17667 -408.71313 -408.71313 -0.036605034 0.00050195783 -0.057910749 -0.052406312 -408.71313 0 Loop time of 0.246705 on 1 procs for 207 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 = -408.713115339 -408.71312915 -408.71312915 Force two-norm initial, final = 0.0633538 7.47269e-05 Force max component initial, final = 0.0448775 4.95253e-05 Final line search alpha, max atom move = 1 4.95253e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21483 | 0.21483 | 0.21483 | 0.0 | 87.08 Neigh | 0.0038667 | 0.0038667 | 0.0038667 | 0.0 | 1.57 Comm | 0.0068402 | 0.0068402 | 0.0068402 | 0.0 | 2.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.08 Other | | 0.02092 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 17667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17667 -408.70859 -408.70859 17.227757 -32.586934 33.926634 50.343571 -408.70859 0 17700 -408.7086 -408.7086 -2.5877642 1.3686287 -5.6206685 -3.5112529 -408.7086 0 17800 -408.7086 -408.7086 -0.11388709 -0.30166504 0.13411859 -0.17411483 -408.7086 0 17900 -408.7086 -408.7086 -0.030929867 -0.050382296 0.030408538 -0.072815844 -408.7086 0 18000 -408.7086 -408.7086 -0.017015297 0.031893864 -0.039188171 -0.043751582 -408.7086 0 18100 -408.7086 -408.7086 0.00055607114 -0.0054750151 0.0021082381 0.0050349904 -408.7086 0 18200 -408.7086 -408.7086 -1.2523842e-06 -9.6534331e-07 -8.8581722e-07 -1.9059922e-06 -408.7086 0 18254 -408.7086 -408.7086 -1.2777707e-07 -1.1150394e-07 -9.8152247e-08 -1.7367503e-07 -408.7086 0 Loop time of 0.671525 on 1 procs for 587 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 = -408.708588163 -408.708600898 -408.708600898 Force two-norm initial, final = 0.0604633 2.27542e-10 Force max component initial, final = 0.0430546 1.48528e-10 Final line search alpha, max atom move = 1 1.48528e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58277 | 0.58277 | 0.58277 | 0.0 | 86.78 Neigh | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.28 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 4.29 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.08 Other | | 0.05742 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 18254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18254 -408.70426 -408.70426 16.518359 -30.785228 32.159804 48.180502 -408.70426 0 18300 -408.70427 -408.70427 0.2296363 0.62311462 1.0040878 -0.93829347 -408.70427 0 18400 -408.70427 -408.70427 -0.40407908 -0.41007191 -0.65963998 -0.14252536 -408.70427 0 18500 -408.70427 -408.70427 -0.034432605 0.1359938 -0.10241873 -0.13687288 -408.70427 0 18600 -408.70427 -408.70427 -0.006410718 -0.012389725 -0.011966341 0.0051239119 -408.70427 0 18700 -408.70427 -408.70427 0.0013580085 0.001476814 0.0012688591 0.0013283524 -408.70427 0 18800 -408.70427 -408.70427 1.5866424e-06 1.4442282e-06 1.7087188e-06 1.6069803e-06 -408.70427 0 18886 -408.70427 -408.70427 4.1946598e-08 -2.9844273e-08 6.2692072e-08 9.2991994e-08 -408.70427 0 Loop time of 0.651702 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.704262906 -408.704274495 -408.704274495 Force two-norm initial, final = 0.0575776 1.00347e-10 Force max component initial, final = 0.0412053 7.95284e-11 Final line search alpha, max atom move = 1 7.95284e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57928 | 0.57928 | 0.57928 | 0.0 | 88.89 Neigh | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.29 Comm | 0.017543 | 0.017543 | 0.017543 | 0.0 | 2.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.05237 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 18886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18886 -408.70015 -408.70015 15.728652 -28.965614 30.31254 45.839031 -408.70015 0 18900 -408.70016 -408.70016 -0.75663821 2.2107814 -3.0312598 -1.4494361 -408.70016 0 19000 -408.70016 -408.70016 0.82081236 -0.28516302 1.8137059 0.93389416 -408.70016 0 19100 -408.70016 -408.70016 0.56753358 1.0242543 -0.090921543 0.769268 -408.70016 0 19200 -408.70016 -408.70016 0.27312105 0.079550215 0.54279745 0.19701549 -408.70016 0 19300 -408.70016 -408.70016 -0.0022419085 -0.00046748603 -0.00039639477 -0.0058618448 -408.70016 0 19399 -408.70016 -408.70016 2.2130979e-06 5.5856915e-06 -2.4781521e-06 3.5317542e-06 -408.70016 0 Loop time of 0.582347 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.700150319 -408.70016079 -408.70016079 Force two-norm initial, final = 0.054537 1.85653e-08 Force max component initial, final = 0.0392033 4.77727e-09 Final line search alpha, max atom move = 1 4.77727e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51467 | 0.51467 | 0.51467 | 0.0 | 88.38 Neigh | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.42 Comm | 0.015843 | 0.015843 | 0.015843 | 0.0 | 2.72 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.08 Other | | 0.04881 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 19399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19399 -408.69626 -408.69626 14.898131 -27.130249 28.444541 43.380101 -408.69626 0 19400 -408.69626 -408.69626 -21.846031 -32.314418 -14.256505 -18.967171 -408.69626 0 19500 -408.69627 -408.69627 -0.091974022 0.043729639 -0.24145066 -0.07820104 -408.69627 0 19585 -408.69627 -408.69627 -0.0042163323 -0.017880321 0.00047591721 0.0047554066 -408.69627 0 Loop time of 0.188549 on 1 procs for 186 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.696260472 -408.696269834 -408.696269834 Force two-norm initial, final = 0.0514041 1.59656e-05 Force max component initial, final = 0.0371008 1.52926e-05 Final line search alpha, max atom move = 1 1.52926e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16697 | 0.16697 | 0.16697 | 0.0 | 88.55 Neigh | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.99 Comm | 0.0050089 | 0.0050089 | 0.0050089 | 0.0 | 2.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.08 Other | | 0.01451 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 19585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19585 -408.6926 -408.6926 14.025593 -25.298591 26.558255 40.817114 -408.6926 0 19600 -408.69261 -408.69261 8.4102982 13.959311 -5.9500087 17.221592 -408.69261 0 19700 -408.69261 -408.69261 0.0023565784 -0.0030270476 0.025553694 -0.015456911 -408.69261 0 19800 -408.69261 -408.69261 0.0041042687 -0.00073411641 0.0069626357 0.0060842869 -408.69261 0 19806 -408.69261 -408.69261 0.00023410468 4.062332e-05 -0.0024803799 0.0031420706 -408.69261 0 Loop time of 0.232753 on 1 procs for 221 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.692602632 -408.692610906 -408.692610906 Force two-norm initial, final = 0.0481955 3.50287e-06 Force max component initial, final = 0.0349092 2.68726e-06 Final line search alpha, max atom move = 1 2.68726e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20552 | 0.20552 | 0.20552 | 0.0 | 88.30 Neigh | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.89 Comm | 0.0064089 | 0.0064089 | 0.0064089 | 0.0 | 2.75 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.08 Other | | 0.01852 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 19806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19806 -408.68919 -408.68919 13.126791 -23.418566 24.651527 38.147411 -408.68919 0 19900 -408.68919 -408.68919 -0.20936187 -0.16788928 -0.12464454 -0.33555181 -408.68919 0 19969 -408.68919 -408.68919 -0.00060056774 -0.069567554 -0.059459568 0.12722542 -408.68919 0 Loop time of 0.176915 on 1 procs for 163 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 = -408.689185315 -408.689192532 -408.689192532 Force two-norm initial, final = 0.0448888 0.000149666 Force max component initial, final = 0.0326262 0.000108811 Final line search alpha, max atom move = 1 0.000108811 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15499 | 0.15499 | 0.15499 | 0.0 | 87.61 Neigh | 0.0028348 | 0.0028348 | 0.0028348 | 0.0 | 1.60 Comm | 0.0047803 | 0.0047803 | 0.0047803 | 0.0 | 2.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.09 Other | | 0.01414 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 19969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19969 -408.68602 -408.68602 12.190683 -21.615087 22.675648 35.511489 -408.68602 0 20000 -408.68602 -408.68602 -6.9813283 -4.8099649 -9.7771813 -6.3568386 -408.68602 0 20100 -408.68602 -408.68602 -0.14603704 -0.3253774 -0.027901975 -0.084831761 -408.68602 0 20200 -408.68602 -408.68602 -0.040661254 -0.054350908 -0.00037774884 -0.067255106 -408.68602 0 20227 -408.68602 -408.68602 0.02669314 -0.0017005844 0.057152025 0.024627978 -408.68602 0 Loop time of 0.27308 on 1 procs for 258 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 = -408.68601629 -408.686022517 -408.686022517 Force two-norm initial, final = 0.0416026 6.18805e-05 Force max component initial, final = 0.0303721 4.88807e-05 Final line search alpha, max atom move = 1 4.88807e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.241 | 0.241 | 0.241 | 0.0 | 88.25 Neigh | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 1.10 Comm | 0.0072935 | 0.0072935 | 0.0072935 | 0.0 | 2.67 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.09 Other | | 0.0215 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 20227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20227 -408.6831 -408.6831 11.253349 -19.664059 20.859443 32.564663 -408.6831 0 20300 -408.68311 -408.68311 0.33222657 -0.1930201 0.70085925 0.48884057 -408.68311 0 20400 -408.68311 -408.68311 0.10806578 0.088254817 0.21382857 0.02211396 -408.68311 0 20500 -408.68311 -408.68311 0.038435703 0.020530616 0.079883564 0.014892929 -408.68311 0 20569 -408.68311 -408.68311 -0.002690743 -0.0043308834 -0.0026637056 -0.0010776401 -408.68311 0 Loop time of 0.36144 on 1 procs for 342 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 = -408.683102697 -408.683107945 -408.683107945 Force two-norm initial, final = 0.0381179 6.04571e-06 Force max component initial, final = 0.027852 3.70423e-06 Final line search alpha, max atom move = 1 3.70423e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31992 | 0.31992 | 0.31992 | 0.0 | 88.51 Neigh | 0.002444 | 0.002444 | 0.002444 | 0.0 | 0.68 Comm | 0.0097523 | 0.0097523 | 0.0097523 | 0.0 | 2.70 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.08 Other | | 0.02899 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 20569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20569 -408.68045 -408.68045 10.232913 -17.775131 18.854859 29.619012 -408.68045 0 20600 -408.68046 -408.68046 -0.34288105 -0.1458952 -0.38411072 -0.49863722 -408.68046 0 20700 -408.68046 -408.68046 0.13084362 0.23325764 -0.1357075 0.29498071 -408.68046 0 20800 -408.68046 -408.68046 -0.011826796 -0.0636907 -0.30634494 0.33455525 -408.68046 0 20900 -408.68046 -408.68046 0.0083888087 0.071204199 0.066227063 -0.11226484 -408.68046 0 21000 -408.68046 -408.68046 0.00049359778 -0.013160997 -0.00027842163 0.014920212 -408.68046 0 21100 -408.68046 -408.68046 -0.00049364339 -0.00080957643 1.8238134e-05 -0.00068959186 -408.68046 0 21200 -408.68046 -408.68046 1.3695729e-06 -1.7951409e-06 1.2792333e-06 4.6246261e-06 -408.68046 0 21207 -408.68046 -408.68046 -1.5664231e-05 -3.1684694e-05 -1.0813452e-05 -4.4945472e-06 -408.68046 0 Loop time of 0.681457 on 1 procs for 638 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 = -408.680450873 -408.680455216 -408.680455216 Force two-norm initial, final = 0.0345861 2.90245e-08 Force max component initial, final = 0.0253329 2.71003e-08 Final line search alpha, max atom move = 1 2.71003e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60588 | 0.60588 | 0.60588 | 0.0 | 88.91 Neigh | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.14 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 2.68 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.09 Other | | 0.05564 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 21207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21207 -408.67807 -408.67807 9.2208279 -15.871894 16.90215 26.632228 -408.67807 0 21300 -408.67807 -408.67807 -0.2157885 -0.21836848 -0.18867766 -0.24031936 -408.67807 0 21400 -408.67807 -408.67807 0.075630794 0.068436941 0.054218668 0.10423677 -408.67807 0 21500 -408.67807 -408.67807 -0.023166164 -0.027583694 -0.017147187 -0.02476761 -408.67807 0 21600 -408.67807 -408.67807 -3.220176e-05 0.00024523343 -0.00046264491 0.0001208062 -408.67807 0 21700 -408.67807 -408.67807 3.4885619e-09 -1.24305e-08 1.1931346e-08 1.096484e-08 -408.67807 0 21711 -408.67807 -408.67807 -1.0547317e-08 7.3716902e-09 -2.1457907e-08 -1.7555736e-08 -408.67807 0 Loop time of 0.546277 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.678066547 -408.678070059 -408.678070059 Force two-norm initial, final = 0.0310372 3.96246e-11 Force max component initial, final = 0.0227785 1.83529e-11 Final line search alpha, max atom move = 1 1.83529e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48526 | 0.48526 | 0.48526 | 0.0 | 88.83 Neigh | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.17 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 2.70 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.08 Other | | 0.04484 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 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 : 21711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21711 -408.67595 -408.67595 8.1849867 -13.966651 14.937538 23.584073 -408.67595 0 21800 -408.67596 -408.67596 0.22310362 0.81506484 0.12102832 -0.26678232 -408.67596 0 21900 -408.67596 -408.67596 0.023887495 0.039325623 0.018542113 0.013794748 -408.67596 0 22000 -408.67596 -408.67596 0.0049057561 0.0064502243 0.0050844154 0.0031826284 -408.67596 0 22100 -408.67596 -408.67596 6.5526142e-05 0.0011591014 -0.0010802977 0.00011777474 -408.67596 0 22200 -408.67596 -408.67596 -1.488691e-08 -3.9434679e-08 -1.7965295e-08 1.2739245e-08 -408.67596 0 22266 -408.67596 -408.67596 -2.2343884e-10 -3.5082878e-10 -1.3655974e-09 1.0461097e-09 -408.67596 0 Loop time of 0.604148 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.67595479 -408.675957545 -408.675957545 Force two-norm initial, final = 0.027441 2.26704e-12 Force max component initial, final = 0.0201716 1.168e-12 Final line search alpha, max atom move = 1 1.168e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53532 | 0.53532 | 0.53532 | 0.0 | 88.61 Neigh | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.39 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.04959 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 22266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22266 -408.67412 -408.67412 7.1307126 -12.056194 12.965047 20.483285 -408.67412 0 22300 -408.67412 -408.67412 -0.37304082 0.11736794 -1.3268067 0.090316313 -408.67412 0 22400 -408.67412 -408.67412 0.19284878 0.16505803 0.16555842 0.24792989 -408.67412 0 22457 -408.67412 -408.67412 0.0066087967 0.0067153978 0.0087450692 0.0043659232 -408.67412 0 Loop time of 0.189894 on 1 procs for 191 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 = -408.674120028 -408.674122108 -408.674122108 Force two-norm initial, final = 0.0238035 1.4042e-05 Force max component initial, final = 0.0175196 7.47974e-06 Final line search alpha, max atom move = 1 7.47974e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16854 | 0.16854 | 0.16854 | 0.0 | 88.75 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.56 Comm | 0.0050502 | 0.0050502 | 0.0050502 | 0.0 | 2.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.08 Other | | 0.01507 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 22457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22457 -408.67257 -408.67257 6.067216 -10.134737 10.994664 17.341721 -408.67257 0 22500 -408.67257 -408.67257 -0.12449821 -0.27618762 -0.040144741 -0.057162281 -408.67257 0 22600 -408.67257 -408.67257 -0.038324072 -0.035295673 -0.11294627 0.033269732 -408.67257 0 22700 -408.67257 -408.67257 -0.041526672 -0.0090923021 0.021899249 -0.13738696 -408.67257 0 22800 -408.67257 -408.67257 -0.0017797414 -0.0029470867 -0.0043448524 0.0019527148 -408.67257 0 22875 -408.67257 -408.67257 -8.2458135e-06 0.00020541937 -0.0001868385 -4.3318303e-05 -408.67257 0 Loop time of 0.47342 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672566056 -408.672567553 -408.672567553 Force two-norm initial, final = 0.0201344 2.61884e-07 Force max component initial, final = 0.0148326 1.757e-07 Final line search alpha, max atom move = 1 1.757e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41983 | 0.41983 | 0.41983 | 0.0 | 88.68 Neigh | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.20 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 2.65 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03964 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 22875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22875 -408.6713 -408.6713 4.9772433 -8.2230035 9.0011412 14.153592 -408.6713 0 22900 -408.6713 -408.6713 -0.73864357 -0.99291868 -0.28464417 -0.93836787 -408.6713 0 23000 -408.6713 -408.6713 -0.07227768 -0.016774169 -0.1225194 -0.077539466 -408.6713 0 23100 -408.6713 -408.6713 -0.047202946 -0.058226683 -0.15579156 0.0724094 -408.6713 0 23200 -408.6713 -408.6713 -0.017635652 0.017086957 -0.059156453 -0.010837459 -408.6713 0 23244 -408.6713 -408.6713 0.00025496878 0.015111643 0.012136096 -0.026482833 -408.6713 0 Loop time of 0.377495 on 1 procs for 369 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 = -408.671296073 -408.671297071 -408.671297071 Force two-norm initial, final = 0.0164287 2.82387e-05 Force max component initial, final = 0.0121058 2.26512e-05 Final line search alpha, max atom move = 1 2.26512e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 89.02 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.25 Comm | 0.0099556 | 0.0099556 | 0.0099556 | 0.0 | 2.64 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.03015 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 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 : 23244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23244 -408.67108 -408.67108 -0.93144216 -6.4663693 -1.4657466 5.1377894 -408.67108 0 23300 -408.67108 -408.67108 0.12710568 -0.37034509 0.30967503 0.44198711 -408.67108 0 23381 -408.67108 -408.67108 -0.012499406 -0.0078534962 -0.0094981168 -0.020146606 -408.67108 0 Loop time of 0.14172 on 1 procs for 137 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 = -408.671081296 -408.671081633 -408.671081633 Force two-norm initial, final = 0.0076232 2.90381e-05 Force max component initial, final = 0.00553083 1.72318e-05 Final line search alpha, max atom move = 1 1.72318e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12644 | 0.12644 | 0.12644 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037215 | 0.0037215 | 0.0037215 | 0.0 | 2.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.08 Other | | 0.01144 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 23381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23381 -408.67039 -408.67039 2.7603742 -4.382178 4.9927248 7.6705757 -408.67039 0 23400 -408.67039 -408.67039 -0.02705178 0.18580787 -0.047386329 -0.21957688 -408.67039 0 23500 -408.67039 -408.67039 -0.00011393743 -0.0009385087 -0.00023648664 0.00083318305 -408.67039 0 23600 -408.67039 -408.67039 6.9536822e-07 -8.8223227e-06 2.4209958e-05 -1.3301531e-05 -408.67039 0 23700 -408.67039 -408.67039 -9.9774218e-07 -3.6205176e-07 -7.9399074e-07 -1.837184e-06 -408.67039 0 23800 -408.67039 -408.67039 -4.4489093e-09 -1.0130583e-08 -1.6673309e-09 -1.548814e-09 -408.67039 0 23846 -408.67039 -408.67039 -6.4900378e-10 -1.2188993e-09 -1.4497546e-09 7.2164261e-10 -408.67039 0 Loop time of 0.47898 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670389096 -408.670389398 -408.670389398 Force two-norm initial, final = 0.00893063 2.16833e-12 Force max component initial, final = 0.00656081 1.24001e-12 Final line search alpha, max atom move = 1 1.24001e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4273 | 0.4273 | 0.4273 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 2.63 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.03855 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 23846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23846 -408.67038 -408.67038 -0.78665044 -6.8458156 2.9957462 1.4901181 -408.67038 0 23900 -408.67038 -408.67038 0.02345929 0.11203811 0.034016496 -0.075676739 -408.67038 0 24000 -408.67038 -408.67038 -7.3331071e-05 1.6581256e-05 0.00020550164 -0.00044207611 -408.67038 0 24100 -408.67038 -408.67038 -1.8533359e-06 -2.186735e-06 -2.1201092e-06 -1.2531636e-06 -408.67038 0 24200 -408.67038 -408.67038 -1.4353049e-08 -1.8874827e-08 -1.8774181e-08 -5.4101387e-09 -408.67038 0 24209 -408.67038 -408.67038 7.9350688e-09 7.5605936e-09 7.4718912e-09 8.7727215e-09 -408.67038 0 Loop time of 0.393889 on 1 procs for 363 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 = -408.67037737 -408.670377435 -408.670377435 Force two-norm initial, final = 0.00660046 1.4882e-11 Force max component initial, final = 0.00585539 7.5035e-12 Final line search alpha, max atom move = 1 7.5035e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35194 | 0.35194 | 0.35194 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 2.64 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.03115 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 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 : 24209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24209 -408.67028 -408.67028 0.48090771 -0.63000853 0.99690684 1.0758248 -408.67028 0 24300 -408.67028 -408.67028 -0.0016159179 -0.0070238924 0.0006205413 0.0015555972 -408.67028 0 24400 -408.67028 -408.67028 -9.5034532e-07 -6.6668847e-06 1.7486222e-05 -1.3670373e-05 -408.67028 0 24500 -408.67028 -408.67028 -2.8335904e-09 -1.1085984e-08 -2.7619691e-10 2.8614094e-09 -408.67028 0 24569 -408.67028 -408.67028 1.4732408e-09 -2.2473048e-09 3.7397407e-09 2.9272864e-09 -408.67028 0 Loop time of 0.380775 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670277104 -408.670277112 -408.670277112 Force two-norm initial, final = 0.00141226 5.18153e-12 Force max component initial, final = 0.000920178 3.19869e-12 Final line search alpha, max atom move = 1 3.19869e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34092 | 0.34092 | 0.34092 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098519 | 0.0098519 | 0.0098519 | 0.0 | 2.59 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.09 Other | | 0.02962 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24569 -408.67047 -408.67047 -0.6327482 1.291932 -0.99817974 -2.1919968 -408.67047 0 24600 -408.67047 -408.67047 -0.055024359 -0.071647916 -0.089924393 -0.003500768 -408.67047 0 24700 -408.67047 -408.67047 -0.0001052406 -0.0004195028 0.00035557384 -0.00025179283 -408.67047 0 24714 -408.67047 -408.67047 -0.0057715312 -0.0070058859 -0.0035786194 -0.0067300884 -408.67047 0 Loop time of 0.171069 on 1 procs for 145 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 = -408.670468265 -408.670468285 -408.670468285 Force two-norm initial, final = 0.00239275 8.9205e-06 Force max component initial, final = 0.00187487 5.99229e-06 Final line search alpha, max atom move = 1 5.99229e-06 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15187 | 0.15187 | 0.15187 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045426 | 0.0045426 | 0.0045426 | 0.0 | 2.66 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.08 Other | | 0.01448 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 24714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24714 -408.67095 -408.67095 -1.7505295 3.2055782 -2.9956719 -5.4614949 -408.67095 0 24800 -408.67095 -408.67095 -0.0040257562 0.0061323914 -0.012105215 -0.0061044452 -408.67095 0 24900 -408.67095 -408.67095 0.00055569338 -0.00034780073 0.0013129442 0.0007019367 -408.67095 0 24941 -408.67095 -408.67095 0.00052307008 0.0011121274 -8.2220041e-06 0.00046530481 -408.67095 0 Loop time of 0.255574 on 1 procs for 227 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670950487 -408.670950622 -408.670950622 Force two-norm initial, final = 0.00614845 1.10459e-06 Force max component initial, final = 0.00467134 9.51224e-07 Final line search alpha, max atom move = 1 9.51224e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22795 | 0.22795 | 0.22795 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066681 | 0.0066681 | 0.0066681 | 0.0 | 2.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.08 Other | | 0.02072 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 24941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24941 -408.67172 -408.67172 -2.8521485 5.1323001 -4.9837844 -8.7049612 -408.67172 0 25000 -408.67172 -408.67172 -0.16756138 -0.44942877 -0.27454644 0.22129106 -408.67172 0 25100 -408.67172 -408.67172 -0.041999916 -0.2403483 -0.0066272879 0.12097584 -408.67172 0 25200 -408.67172 -408.67172 -0.01287075 -0.021283299 -0.0029141592 -0.014414793 -408.67172 0 25300 -408.67172 -408.67172 -0.0001547334 0.001024152 0.00061196541 -0.0021003176 -408.67172 0 25400 -408.67172 -408.67172 -2.0444152e-07 -3.4975541e-06 2.6482894e-06 2.359402e-07 -408.67172 0 25408 -408.67172 -408.67172 -1.7616611e-05 -2.315896e-05 -2.4143612e-05 -5.5472609e-06 -408.67172 0 Loop time of 0.492565 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.671722854 -408.671723209 -408.671723209 Force two-norm initial, final = 0.00989503 2.97404e-08 Force max component initial, final = 0.00744554 2.06506e-08 Final line search alpha, max atom move = 1 2.06506e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44106 | 0.44106 | 0.44106 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012653 | 0.012653 | 0.012653 | 0.0 | 2.57 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.03837 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 25408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25408 -408.67278 -408.67278 -3.954005 7.0470091 -6.9721584 -11.936866 -408.67278 0 25500 -408.67278 -408.67278 0.19877115 -0.0643655 -0.074622336 0.7353013 -408.67278 0 25600 -408.67278 -408.67278 -0.050955948 -0.088274168 0.039619679 -0.10421335 -408.67278 0 25700 -408.67278 -408.67278 -0.013674472 0.0059090665 -0.027924066 -0.019008418 -408.67278 0 25800 -408.67278 -408.67278 -0.017267635 -0.016736479 -0.015907852 -0.019158575 -408.67278 0 25900 -408.67278 -408.67278 -4.9615474e-06 -3.3625868e-06 -6.1742003e-06 -5.3478551e-06 -408.67278 0 26000 -408.67278 -408.67278 -1.6600979e-09 -1.6415108e-09 -5.9430392e-09 2.6042564e-09 -408.67278 0 26054 -408.67278 -408.67278 -9.470141e-09 -1.2959973e-08 -9.993467e-09 -5.4569831e-09 -408.67278 0 Loop time of 0.673956 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 = -408.67278387 -408.672784545 -408.672784545 Force two-norm initial, final = 0.0136298 1.49881e-11 Force max component initial, final = 0.0102098 1.10848e-11 Final line search alpha, max atom move = 1 1.10848e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60184 | 0.60184 | 0.60184 | 0.0 | 89.30 Neigh | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.32 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 2.59 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.05183 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26054 -408.67413 -408.67413 -5.0462504 8.9593172 -8.9560895 -15.141979 -408.67413 0 26100 -408.67413 -408.67413 -0.43873174 0.13661055 -0.70669619 -0.74610958 -408.67413 0 26200 -408.67413 -408.67413 0.040949203 -0.10030191 0.024215104 0.19893442 -408.67413 0 26300 -408.67413 -408.67413 0.0099683733 -0.021556131 0.06742042 -0.015959169 -408.67413 0 26400 -408.67413 -408.67413 -0.0056267114 0.010246041 -0.0081942413 -0.018931934 -408.67413 0 26500 -408.67413 -408.67413 0.00013286952 0.00013245366 0.00012703465 0.00013912024 -408.67413 0 26600 -408.67413 -408.67413 2.9013228e-11 4.6218559e-08 -2.0248077e-08 -2.5883442e-08 -408.67413 0 26659 -408.67413 -408.67413 -2.8612036e-09 -3.7048347e-09 -3.0766657e-09 -1.8021104e-09 -408.67413 0 Loop time of 0.642645 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.674131446 -408.674132541 -408.674132541 Force two-norm initial, final = 0.0173437 5.64091e-12 Force max component initial, final = 0.0129512 3.16877e-12 Final line search alpha, max atom move = 1 3.16877e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57273 | 0.57273 | 0.57273 | 0.0 | 89.12 Neigh | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.30 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.59 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.08 Other | | 0.05075 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26659 -408.67576 -408.67576 -6.1269272 10.867297 -10.934516 -18.313563 -408.67576 0 26700 -408.67576 -408.67576 2.2441177 4.2065863 1.0611725 1.4645944 -408.67576 0 26800 -408.67576 -408.67576 0.001779939 -0.088714658 0.11980653 -0.025752058 -408.67576 0 26900 -408.67576 -408.67576 -0.0065505718 0.043689778 -0.068210593 0.0048690994 -408.67576 0 27000 -408.67576 -408.67576 0.001948646 -0.00090478788 0.0072738203 -0.00052309455 -408.67576 0 27100 -408.67576 -408.67576 6.6299392e-08 4.6727503e-07 1.4284738e-07 -4.1122423e-07 -408.67576 0 27200 -408.67576 -408.67576 -7.4501882e-10 -4.832933e-09 -1.0381841e-08 1.2979717e-08 -408.67576 0 27226 -408.67576 -408.67576 -6.3724552e-10 -5.9065027e-10 2.3141749e-09 -3.6352612e-09 -408.67576 0 Loop time of 0.607475 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675762899 -408.67576451 -408.67576451 Force two-norm initial, final = 0.0210309 5.26528e-12 Force max component initial, final = 0.0156638 3.1093e-12 Final line search alpha, max atom move = 1 3.1093e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5419 | 0.5419 | 0.5419 | 0.0 | 89.21 Neigh | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.31 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 2.61 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.04725 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27226 -408.67767 -408.67767 -7.1935724 12.770099 -12.906346 -21.44447 -408.67767 0 27300 -408.67768 -408.67768 -0.19556507 -0.70929509 -0.79782499 0.92042487 -408.67768 0 27400 -408.67768 -408.67768 -0.012781453 0.088587439 -0.15654525 0.029613449 -408.67768 0 27500 -408.67768 -408.67768 -0.016145287 0.015515397 -0.044241928 -0.01970933 -408.67768 0 27600 -408.67768 -408.67768 0.0011741532 0.0031332906 -0.00086344612 0.0012526152 -408.67768 0 27700 -408.67768 -408.67768 2.4890346e-07 -6.7482954e-07 -3.9834614e-07 1.8198861e-06 -408.67768 0 27800 -408.67768 -408.67768 4.4648029e-10 1.5101684e-08 -7.6689965e-09 -6.0932462e-09 -408.67768 0 27885 -408.67768 -408.67768 -1.7143538e-09 2.3570214e-09 -2.0656901e-09 -5.4343927e-09 -408.67768 0 Loop time of 0.697858 on 1 procs for 659 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 = -408.677674941 -408.677677159 -408.677677159 Force two-norm initial, final = 0.0246856 7.11745e-12 Force max component initial, final = 0.0183417 4.64811e-12 Final line search alpha, max atom move = 1 4.64811e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62265 | 0.62265 | 0.62265 | 0.0 | 89.22 Neigh | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.27 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 2.60 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.0545 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27885 -408.67986 -408.67986 -8.2435501 14.666923 -14.87029 -24.527284 -408.67986 0 27900 -408.67987 -408.67987 -3.4028624 -0.51807367 -5.6496736 -4.04084 -408.67987 0 28000 -408.67987 -408.67987 0.26422651 0.45477053 0.21274421 0.12516479 -408.67987 0 28100 -408.67987 -408.67987 -0.036156614 0.10461264 -0.12644071 -0.086641768 -408.67987 0 28200 -408.67987 -408.67987 -0.027425749 0.0027629288 0.0077342183 -0.092774395 -408.67987 0 28300 -408.67987 -408.67987 0.002800047 0.0025542548 0.0030577642 0.0027881219 -408.67987 0 28400 -408.67987 -408.67987 1.2241643e-07 1.2530247e-07 1.1002795e-07 1.3191886e-07 -408.67987 0 28500 -408.67987 -408.67987 1.1742011e-08 1.2461564e-08 1.3613931e-08 9.1505371e-09 -408.67987 0 28522 -408.67987 -408.67987 -2.834456e-08 -3.4112335e-08 -2.751499e-08 -2.3406357e-08 -408.67987 0 Loop time of 0.674174 on 1 procs for 637 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 = -408.679863669 -408.679866579 -408.679866579 Force two-norm initial, final = 0.0283018 4.2993e-11 Force max component initial, final = 0.0209783 2.91759e-11 Final line search alpha, max atom move = 1 2.91759e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.601 | 0.601 | 0.601 | 0.0 | 89.15 Neigh | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 0.29 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 2.60 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.05306 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28522 -408.68232 -408.68232 -9.274363 16.556814 -16.825232 -27.554671 -408.68232 0 28600 -408.68233 -408.68233 0.010613521 -0.24998541 0.42651821 -0.14469223 -408.68233 0 28700 -408.68233 -408.68233 -0.02579373 -0.033681692 -0.022656211 -0.021043286 -408.68233 0 28800 -408.68233 -408.68233 -0.0041726324 -0.013782749 0.0082936999 -0.0070288487 -408.68233 0 28900 -408.68233 -408.68233 -1.9078088e-05 0.00016593959 -0.00018585474 -3.7319114e-05 -408.68233 0 28957 -408.68233 -408.68233 3.3665932e-08 -5.4676619e-08 1.2435576e-07 3.1318653e-08 -408.68233 0 Loop time of 0.485156 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.682324549 -408.682328233 -408.682328233 Force two-norm initial, final = 0.0318737 1.3624e-09 Force max component initial, final = 0.0235675 3.62692e-10 Final line search alpha, max atom move = 1 3.62692e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43062 | 0.43062 | 0.43062 | 0.0 | 88.76 Neigh | 0.0028138 | 0.0028138 | 0.0028138 | 0.0 | 0.58 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.63 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.08 Other | | 0.03853 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28957 -408.68505 -408.68505 -10.283376 18.438806 -18.769809 -30.519126 -408.68505 0 29000 -408.68506 -408.68506 1.0397991 1.7573941 0.66017629 0.70182699 -408.68506 0 29100 -408.68506 -408.68506 -0.019632508 0.06820693 -0.2078811 0.080776647 -408.68506 0 29200 -408.68506 -408.68506 -0.00011076376 5.7892993e-06 0.00012646014 -0.00046454072 -408.68506 0 29300 -408.68506 -408.68506 0.00026426087 0.00034979924 0.00016293323 0.00028005016 -408.68506 0 29400 -408.68506 -408.68506 -3.3890201e-08 -3.2502437e-08 -3.4971605e-08 -3.4196561e-08 -408.68506 0 29426 -408.68506 -408.68506 3.6601909e-09 5.4107786e-09 5.7433681e-09 -1.7357386e-10 -408.68506 0 Loop time of 0.518437 on 1 procs for 469 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 = -408.685052409 -408.685056941 -408.685056941 Force two-norm initial, final = 0.0353955 9.97526e-12 Force max component initial, final = 0.0261028 4.91226e-12 Final line search alpha, max atom move = 1 4.91226e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46129 | 0.46129 | 0.46129 | 0.0 | 88.98 Neigh | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.37 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 2.61 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.04114 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29426 -408.68804 -408.68804 -11.267938 20.311887 -20.702706 -33.412995 -408.68804 0 29500 -408.68805 -408.68805 -0.36917675 -0.10122075 -1.5923787 0.58606916 -408.68805 0 29600 -408.68805 -408.68805 -0.005486643 -0.0059330976 -0.0085662296 -0.0019606017 -408.68805 0 29700 -408.68805 -408.68805 -0.00044798771 -0.0017904801 0.00033097409 0.0001155429 -408.68805 0 29800 -408.68805 -408.68805 -8.6618148e-07 6.7808889e-05 -7.5340351e-05 4.9329175e-06 -408.68805 0 29887 -408.68805 -408.68805 5.4906786e-09 5.8844418e-09 1.5916644e-09 8.9959294e-09 -408.68805 0 Loop time of 0.505851 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.688041419 -408.688046865 -408.688046865 Force two-norm initial, final = 0.038861 1.1839e-11 Force max component initial, final = 0.0285777 7.69415e-12 Final line search alpha, max atom move = 1 7.69415e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44888 | 0.44888 | 0.44888 | 0.0 | 88.74 Neigh | 0.0034311 | 0.0034311 | 0.0034311 | 0.0 | 0.68 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 2.62 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.03973 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29887 -408.69129 -408.69129 -12.225387 22.174956 -22.62258 -36.228536 -408.69129 0 29900 -408.69129 -408.69129 12.566284 11.646044 18.382213 7.6705953 -408.69129 0 30000 -408.69129 -408.69129 0.051502348 -0.25830899 -0.47982462 0.89264066 -408.69129 0 30100 -408.69129 -408.69129 0.092708671 0.093429908 0.16379637 0.020899733 -408.69129 0 30200 -408.69129 -408.69129 0.00076937385 0.005322697 -0.0035363852 0.00052180974 -408.69129 0 30300 -408.69129 -408.69129 -6.293204e-09 3.8649987e-08 5.4691259e-08 -1.1222086e-07 -408.69129 0 30367 -408.69129 -408.69129 4.2622882e-09 3.7029255e-09 1.627367e-09 7.4565721e-09 -408.69129 0 Loop time of 0.532747 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.691285072 -408.691291491 -408.691291491 Force two-norm initial, final = 0.0422642 7.95409e-12 Force max component initial, final = 0.0309855 6.3775e-12 Final line search alpha, max atom move = 1 6.3775e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4728 | 0.4728 | 0.4728 | 0.0 | 88.75 Neigh | 0.0033052 | 0.0033052 | 0.0033052 | 0.0 | 0.62 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 2.66 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.08 Other | | 0.04194 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30367 -408.69478 -408.69478 -13.15296 24.026844 -24.527875 -38.957849 -408.69478 0 30400 -408.69478 -408.69478 -1.7949512 -2.6923846 -2.2448023 -0.4476668 -408.69478 0 30500 -408.69478 -408.69478 -0.20436756 -0.027312495 -0.42532083 -0.16046935 -408.69478 0 30600 -408.69478 -408.69478 -0.053704947 -0.042959705 -0.049430877 -0.068724259 -408.69478 0 30700 -408.69478 -408.69478 -0.032256701 -0.084344934 0.02093871 -0.033363878 -408.69478 0 30800 -408.69478 -408.69478 0.00088507984 0.0012115483 0.00051105272 0.00093263852 -408.69478 0 30900 -408.69478 -408.69478 3.7742045e-07 4.5181879e-06 1.0490356e-06 -4.4349622e-06 -408.69478 0 31000 -408.69478 -408.69478 3.8398856e-09 -2.3943448e-09 1.8834702e-08 -4.9207e-09 -408.69478 0 31054 -408.69478 -408.69478 3.6909816e-09 7.7029402e-09 7.3667054e-09 -3.9967009e-09 -408.69478 0 Loop time of 0.73725 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.694776171 -408.694783613 -408.694783613 Force two-norm initial, final = 0.0455989 1.20054e-11 Force max component initial, final = 0.0333195 6.5879e-12 Final line search alpha, max atom move = 1 6.5879e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65569 | 0.65569 | 0.65569 | 0.0 | 88.94 Neigh | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 0.58 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 2.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.05716 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31054 -408.69851 -408.69851 -14.047973 25.866239 -26.41712 -41.593039 -408.69851 0 31100 -408.69851 -408.69851 -0.86500433 -1.8151159 -0.75759093 -0.02230615 -408.69851 0 31200 -408.69852 -408.69852 -0.016771356 -0.55614434 -0.16624376 0.67207403 -408.69852 0 31300 -408.69852 -408.69852 0.0058724056 0.0095130221 -0.08934003 0.097444224 -408.69852 0 31400 -408.69852 -408.69852 0.011409802 0.013867958 -0.00043816073 0.020799609 -408.69852 0 31500 -408.69852 -408.69852 -1.5362088e-08 3.2787005e-07 -2.7550065e-07 -9.8455663e-08 -408.69852 0 31598 -408.69852 -408.69852 5.4164042e-10 4.1221246e-10 3.4510715e-10 8.6760163e-10 -408.69852 0 Loop time of 0.618993 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.698506805 -408.69851531 -408.69851531 Force two-norm initial, final = 0.0488588 1.63991e-12 Force max component initial, final = 0.035573 7.42034e-13 Final line search alpha, max atom move = 1 7.42034e-13 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54803 | 0.54803 | 0.54803 | 0.0 | 88.54 Neigh | 0.0040717 | 0.0040717 | 0.0040717 | 0.0 | 0.66 Comm | 0.0168 | 0.0168 | 0.0168 | 0.0 | 2.71 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.08 Other | | 0.04947 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31598 -408.70247 -408.70247 -14.907593 27.691841 -28.288666 -44.125954 -408.70247 0 31600 -408.70247 -408.70247 -5.1918998 -7.3825776 -8.2948443 0.10172254 -408.70247 0 31700 -408.70248 -408.70248 0.25022167 1.4770053 -0.41604277 -0.31029748 -408.70248 0 31800 -408.70248 -408.70248 0.020925093 0.032515233 -0.046571112 0.076831158 -408.70248 0 31900 -408.70248 -408.70248 0.013342461 -0.032116289 0.017442219 0.054701452 -408.70248 0 32000 -408.70248 -408.70248 -0.0041771454 0.0060641715 -0.013080843 -0.0055147648 -408.70248 0 32019 -408.70248 -408.70248 0.0012286117 0.0012266885 0.0010557416 0.0014034051 -408.70248 0 Loop time of 0.470093 on 1 procs for 421 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 = -408.702468331 -408.702477929 -408.702477929 Force two-norm initial, final = 0.0520376 2.14586e-06 Force max component initial, final = 0.0377388 1.20028e-06 Final line search alpha, max atom move = 1 1.20028e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41689 | 0.41689 | 0.41689 | 0.0 | 88.68 Neigh | 0.0031548 | 0.0031548 | 0.0031548 | 0.0 | 0.67 Comm | 0.012278 | 0.012278 | 0.012278 | 0.0 | 2.61 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.08 Other | | 0.03727 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32019 -408.70665 -408.70665 -15.727775 29.503337 -30.139748 -46.546915 -408.70665 0 32100 -408.70666 -408.70666 -0.22659651 -0.40398434 -0.3215217 0.045716498 -408.70666 0 32200 -408.70666 -408.70666 -0.036752696 -0.014699585 -0.043455645 -0.052102857 -408.70666 0 32300 -408.70666 -408.70666 -0.019366259 -0.016423343 -0.022261447 -0.019413987 -408.70666 0 32400 -408.70666 -408.70666 0.00026562555 0.00059420307 0.00051285274 -0.00031017915 -408.70666 0 32433 -408.70666 -408.70666 0.002140902 0.0014798438 0.0022435696 0.0026992925 -408.70666 0 Loop time of 0.464021 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.706651351 -408.706662062 -408.706662062 Force two-norm initial, final = 0.055128 3.26634e-06 Force max component initial, final = 0.0398089 2.30858e-06 Final line search alpha, max atom move = 1 2.30858e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41144 | 0.41144 | 0.41144 | 0.0 | 88.67 Neigh | 0.0028772 | 0.0028772 | 0.0028772 | 0.0 | 0.62 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 2.65 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.08 Other | | 0.03696 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25204 ave 25204 max 25204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25204 Ave neighs/atom = 217.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32433 -408.71105 -408.71105 -16.507056 31.296995 -31.969391 -48.848772 -408.71105 0 32500 -408.71106 -408.71106 -1.4451767 -1.3383911 -3.7640286 0.76688953 -408.71106 0 32600 -408.71106 -408.71106 -0.5034107 -0.60718712 -1.0600087 0.15696372 -408.71106 0 32700 -408.71106 -408.71106 -0.23531716 0.21442893 -0.30505657 -0.61532384 -408.71106 0 32800 -408.71106 -408.71106 0.349169 0.28263776 0.26751621 0.49735304 -408.71106 0 32900 -408.71106 -408.71106 -0.00012550366 0.00016484722 -7.4916489e-05 -0.00046644171 -408.71106 0 33000 -408.71106 -408.71106 6.439446e-06 1.9807287e-05 -1.2516656e-05 1.2027708e-05 -408.71106 0 33100 -408.71106 -408.71106 -1.4987588e-06 5.9181803e-06 -8.4149175e-06 -1.9995391e-06 -408.71106 0 33141 -408.71106 -408.71106 -3.766266e-08 -5.4886766e-08 -7.6793503e-08 1.869229e-08 -408.71106 0 Loop time of 0.787491 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.711045689 -408.711057521 -408.711057521 Force two-norm initial, final = 0.0581238 3.03478e-10 Force max component initial, final = 0.0417771 7.76534e-11 Final line search alpha, max atom move = 1 7.76534e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69959 | 0.69959 | 0.69959 | 0.0 | 88.84 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.45 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 2.63 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.06284 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33141 -408.71564 -408.71564 -17.245191 33.07036 -33.779218 -51.026715 -408.71564 0 33200 -408.71565 -408.71565 -2.0743455 -0.42342315 -1.4073504 -4.3922628 -408.71565 0 33300 -408.71565 -408.71565 -0.36638911 0.24883414 -1.1913817 -0.15661981 -408.71565 0 33400 -408.71565 -408.71565 -0.1434004 -0.19738014 0.19221302 -0.42503409 -408.71565 0 33500 -408.71565 -408.71565 -0.081208928 -0.10630229 -0.10413815 -0.033186345 -408.71565 0 33600 -408.71565 -408.71565 3.7881354e-05 2.9499807e-05 2.8970274e-05 5.5173982e-05 -408.71565 0 33700 -408.71565 -408.71565 2.2165325e-05 2.6488921e-05 2.9409813e-05 1.059724e-05 -408.71565 0 33797 -408.71565 -408.71565 -7.3140906e-09 -3.6613452e-08 4.3384183e-08 -2.8713002e-08 -408.71565 0 Loop time of 0.726734 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.715640372 -408.715653322 -408.715653322 Force two-norm initial, final = 0.0610217 6.99272e-11 Force max component initial, final = 0.0436392 3.71032e-11 Final line search alpha, max atom move = 1 3.71032e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64581 | 0.64581 | 0.64581 | 0.0 | 88.86 Neigh | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.44 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 2.62 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.08 Other | | 0.05802 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33797 -408.72042 -408.72042 -17.934031 34.824853 -35.56157 -53.065376 -408.72042 0 33800 -408.72043 -408.72043 6.681729 -13.429381 22.986338 10.48823 -408.72043 0 33900 -408.72044 -408.72044 -0.078203636 -0.020204468 0.32726648 -0.54167292 -408.72044 0 34000 -408.72044 -408.72044 0.29475899 0.24562558 0.16374321 0.47490817 -408.72044 0 34100 -408.72044 -408.72044 -0.021163091 0.041962311 0.055001252 -0.16045284 -408.72044 0 34200 -408.72044 -408.72044 -0.016429251 -0.022822191 -0.028378631 0.0019130701 -408.72044 0 34300 -408.72044 -408.72044 -2.9814875e-07 5.9496052e-06 8.9622833e-06 -1.5806335e-05 -408.72044 0 34400 -408.72044 -408.72044 1.0476387e-07 2.1633852e-07 1.5535499e-08 8.2417585e-08 -408.72044 0 34500 -408.72044 -408.72044 4.5998634e-10 1.2692024e-09 2.4406557e-09 -2.3298991e-09 -408.72044 0 34509 -408.72044 -408.72044 -3.9712096e-10 -1.3088618e-09 -4.0724149e-10 5.2474043e-10 -408.72044 0 Loop time of 0.787693 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.720423606 -408.720437655 -408.720437655 Force two-norm initial, final = 0.0638099 1.98866e-12 Force max component initial, final = 0.0453821 1.1193e-12 Final line search alpha, max atom move = 1 1.1193e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69914 | 0.69914 | 0.69914 | 0.0 | 88.76 Neigh | 0.0048563 | 0.0048563 | 0.0048563 | 0.0 | 0.62 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 2.62 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.08 Other | | 0.06228 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 34509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34509 -408.72558 -408.72558 -19.777763 33.298827 -37.311613 -55.320504 -408.72558 0 34600 -408.72559 -408.72559 4.705543 5.2371135 2.3228618 6.5566535 -408.72559 0 34700 -408.72559 -408.72559 0.3095376 0.42457 0.17589348 0.32814933 -408.72559 0 34800 -408.72559 -408.72559 -0.05454025 0.12796924 -0.30053045 0.0089404616 -408.72559 0 34900 -408.72559 -408.72559 -0.00039397102 -0.0026903408 0.0044918634 -0.0029834357 -408.72559 0 34981 -408.72559 -408.72559 2.519677e-05 -6.8348104e-05 -0.00021533982 0.00035927824 -408.72559 0 Loop time of 0.526671 on 1 procs for 472 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 = -408.725575508 -408.725590744 -408.725590744 Force two-norm initial, final = 0.0654645 4.28769e-07 Force max component initial, final = 0.04731 3.07258e-07 Final line search alpha, max atom move = 1 3.07258e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46247 | 0.46247 | 0.46247 | 0.0 | 87.81 Neigh | 0.0084209 | 0.0084209 | 0.0084209 | 0.0 | 1.60 Comm | 0.014002 | 0.014002 | 0.014002 | 0.0 | 2.66 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.08 Other | | 0.04127 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 34981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34981 -408.7307 -408.7307 -19.197373 38.162328 -39.043303 -56.711145 -408.7307 0 35000 -408.73072 -408.73072 3.3379565 -3.1660882 -2.2007423 15.3807 -408.73072 0 35100 -408.73072 -408.73072 -1.2673218 -2.2257856 -2.2308776 0.65469768 -408.73072 0 35200 -408.73072 -408.73072 -0.19190659 -0.41521778 -0.38263931 0.22213732 -408.73072 0 35300 -408.73072 -408.73072 -0.11812638 -0.085761612 -0.29244572 0.023828184 -408.73072 0 35400 -408.73072 -408.73072 0.0032469376 0.0022338872 0.0018279115 0.005679014 -408.73072 0 35500 -408.73072 -408.73072 6.9848941e-07 8.9338773e-06 -9.063369e-06 2.2249598e-06 -408.73072 0 35600 -408.73072 -408.73072 5.2194518e-08 4.1735708e-08 6.6062873e-08 4.8784973e-08 -408.73072 0 35649 -408.73072 -408.73072 1.0827904e-08 1.4913131e-08 -3.6912168e-09 2.1261799e-08 -408.73072 0 Loop time of 0.721824 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 = -408.730703914 -408.73072007 -408.73072007 Force two-norm initial, final = 0.0690044 2.4182e-11 Force max component initial, final = 0.0484986 1.8183e-11 Final line search alpha, max atom move = 1 1.8183e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64054 | 0.64054 | 0.64054 | 0.0 | 88.74 Neigh | 0.0053251 | 0.0053251 | 0.0053251 | 0.0 | 0.74 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 2.63 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.08 Other | | 0.05622 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35649 -408.73598 -408.73598 -19.726821 39.842438 -40.73642 -58.286481 -408.73598 0 35700 -408.736 -408.736 -1.03845 0.2653582 -1.7048236 -1.6758846 -408.736 0 35800 -408.736 -408.736 -0.0061737764 -0.020245226 -0.010995524 0.01271942 -408.736 0 35900 -408.736 -408.736 0.0017199676 0.0016437585 0.0020220031 0.0014941411 -408.736 0 35937 -408.736 -408.736 -6.1939752e-06 -0.00048471767 0.0012477585 -0.00078162274 -408.736 0 Loop time of 0.303574 on 1 procs for 288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.735980459 -408.73599759 -408.73599759 Force two-norm initial, final = 0.071428 1.41834e-06 Force max component initial, final = 0.049845 1.06706e-06 Final line search alpha, max atom move = 1 1.06706e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26717 | 0.26717 | 0.26717 | 0.0 | 88.01 Neigh | 0.0051455 | 0.0051455 | 0.0051455 | 0.0 | 1.69 Comm | 0.0080216 | 0.0080216 | 0.0080216 | 0.0 | 2.64 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.08 Other | | 0.02292 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 35937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35937 -408.74139 -408.74139 -20.197415 41.491017 -42.393913 -59.689349 -408.74139 0 36000 -408.74141 -408.74141 -0.24618236 -0.0055718111 -0.16143176 -0.57154351 -408.74141 0 36100 -408.74141 -408.74141 0.0016343637 0.15785913 -0.25573998 0.10278394 -408.74141 0 36200 -408.74141 -408.74141 -0.094335639 -0.13491735 -0.098616433 -0.04947314 -408.74141 0 36212 -408.74141 -408.74141 0.0091170892 0.00281795 -0.015844443 0.040377761 -408.74141 0 Loop time of 0.29649 on 1 procs for 275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.741389962 -408.741408 -408.741408 Force two-norm initial, final = 0.0737155 4.71017e-05 Force max component initial, final = 0.051044 3.453e-05 Final line search alpha, max atom move = 1 3.453e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26001 | 0.26001 | 0.26001 | 0.0 | 87.69 Neigh | 0.0057399 | 0.0057399 | 0.0057399 | 0.0 | 1.94 Comm | 0.0078831 | 0.0078831 | 0.0078831 | 0.0 | 2.66 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.08 Other | | 0.02257 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 36212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36212 -408.74692 -408.74692 -20.596222 43.111709 -44.032573 -60.867801 -408.74692 0 36300 -408.74693 -408.74693 -0.26358077 -3.2342909 1.718433 0.72511565 -408.74693 0 36400 -408.74694 -408.74694 -0.10316117 0.46908469 -0.39680799 -0.38176021 -408.74694 0 36500 -408.74694 -408.74694 0.10278755 -0.18677127 0.1725635 0.32257044 -408.74694 0 36600 -408.74694 -408.74694 0.017270932 0.014332929 0.019129215 0.018350653 -408.74694 0 36700 -408.74694 -408.74694 -0.0005528577 0.0011530105 -0.0018531021 -0.00095848157 -408.74694 0 36800 -408.74694 -408.74694 0.00011345298 6.0936907e-05 0.00015849453 0.0001209275 -408.74694 0 36900 -408.74694 -408.74694 -1.2657931e-07 -5.7207692e-07 -7.291777e-07 9.2151669e-07 -408.74694 0 37000 -408.74694 -408.74694 -8.4803991e-09 -5.9917172e-09 -1.0100523e-08 -9.3489574e-09 -408.74694 0 37028 -408.74694 -408.74694 -2.3395854e-09 -4.5340613e-09 -1.2784304e-09 -1.2062647e-09 -408.74694 0 Loop time of 0.872874 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.746916204 -408.746935076 -408.746935076 Force two-norm initial, final = 0.0758452 6.94996e-12 Force max component initial, final = 0.0520509 3.87708e-12 Final line search alpha, max atom move = 1 3.87708e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77698 | 0.77698 | 0.77698 | 0.0 | 89.01 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 0.49 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.61 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.068 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37028 -408.75254 -408.75254 -20.947357 44.692156 -45.598425 -61.935802 -408.75254 0 37100 -408.75256 -408.75256 -0.17806485 0.07062728 -0.20564209 -0.39917974 -408.75256 0 37172 -408.75256 -408.75256 0.03769682 0.033760886 0.037161375 0.042168199 -408.75256 0 Loop time of 0.168327 on 1 procs for 144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.752542057 -408.752561652 -408.752561652 Force two-norm initial, final = 0.0778589 6.64936e-05 Force max component initial, final = 0.0529634 3.606e-05 Final line search alpha, max atom move = 1 3.606e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14511 | 0.14511 | 0.14511 | 0.0 | 86.21 Neigh | 0.005095 | 0.005095 | 0.005095 | 0.0 | 3.03 Comm | 0.0046225 | 0.0046225 | 0.0046225 | 0.0 | 2.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.07 Other | | 0.01336 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 37172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37172 -408.75825 -408.75825 -21.18256 46.27226 -47.100199 -62.719742 -408.75825 0 37200 -408.75827 -408.75827 -0.27172608 2.7355136 -5.9208358 2.3701439 -408.75827 0 37300 -408.75827 -408.75827 -0.80028976 0.71183437 -2.9543622 -0.15834142 -408.75827 0 37400 -408.75827 -408.75827 -0.20759691 -0.15638384 0.21847436 -0.68488125 -408.75827 0 37500 -408.75827 -408.75827 -0.21777495 -0.51346481 0.056018213 -0.19587825 -408.75827 0 37600 -408.75827 -408.75827 -0.00064055799 -6.7010177e-05 -0.0005393764 -0.0013152874 -408.75827 0 37700 -408.75827 -408.75827 -7.9711825e-05 -2.3273349e-06 0.00088337627 -0.0011201844 -408.75827 0 37760 -408.75827 -408.75827 -3.681211e-05 -4.2911484e-05 -3.9981281e-05 -2.7543565e-05 -408.75827 0 Loop time of 0.649112 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.758249413 -408.758269623 -408.758269623 Force two-norm initial, final = 0.0796783 5.58364e-08 Force max component initial, final = 0.0536329 3.66924e-08 Final line search alpha, max atom move = 1 3.66924e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57716 | 0.57716 | 0.57716 | 0.0 | 88.92 Neigh | 0.002908 | 0.002908 | 0.002908 | 0.0 | 0.45 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 2.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.05152 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37760 -408.76402 -408.76402 -21.42079 47.744473 -48.630257 -63.376587 -408.76402 0 37800 -408.76404 -408.76404 5.5309414 7.657483 4.0864469 4.8488942 -408.76404 0 37900 -408.76404 -408.76404 1.998505 2.7427571 1.2348623 2.0178957 -408.76404 0 38000 -408.76404 -408.76404 0.37761785 0.026064403 0.86908525 0.23770388 -408.76404 0 38100 -408.76404 -408.76404 -0.12065708 -0.31762589 -0.2123394 0.16799406 -408.76404 0 38200 -408.76404 -408.76404 -0.0002619827 -0.0019713147 -8.6530993e-05 0.0012718976 -408.76404 0 38229 -408.76404 -408.76404 0.00017953737 0.00020747727 0.00019777069 0.00013336416 -408.76404 0 Loop time of 0.490703 on 1 procs for 469 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.76401918 -408.764039913 -408.764039913 Force two-norm initial, final = 0.0813815 4.17094e-07 Force max component initial, final = 0.0541938 1.77405e-07 Final line search alpha, max atom move = 1 1.77405e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43691 | 0.43691 | 0.43691 | 0.0 | 89.04 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.59 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 2.60 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.0376 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38229 -408.76983 -408.76983 -21.545637 49.207753 -50.074052 -63.770612 -408.76983 0 38300 -408.76985 -408.76985 0.036677457 0.0940701 0.069999236 -0.054036964 -408.76985 0 38400 -408.76985 -408.76985 0.0098798271 -0.042270594 0.041463017 0.030447058 -408.76985 0 38500 -408.76985 -408.76985 0.00068925801 -0.0030243953 -0.0026763651 0.0077685345 -408.76985 0 38600 -408.76985 -408.76985 3.4915688e-08 1.5802603e-07 5.7496304e-06 -5.8029094e-06 -408.76985 0 38700 -408.76985 -408.76985 -5.5355049e-09 -1.8853358e-09 -4.0507949e-09 -1.0670384e-08 -408.76985 0 38756 -408.76985 -408.76985 6.4246955e-09 6.8546667e-11 1.1062305e-08 8.1432347e-09 -408.76985 0 Loop time of 0.606378 on 1 procs for 527 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 = -408.76983138 -408.769852494 -408.769852494 Force two-norm initial, final = 0.0828945 1.37072e-11 Force max component initial, final = 0.0545298 9.45942e-12 Final line search alpha, max atom move = 1 9.45942e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54219 | 0.54219 | 0.54219 | 0.0 | 89.41 Neigh | 0.0038242 | 0.0038242 | 0.0038242 | 0.0 | 0.63 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 2.49 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.04475 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38756 -408.77567 -408.77567 -21.59221 50.624146 -51.466075 -63.934701 -408.77567 0 38800 -408.77569 -408.77569 4.1073305 5.6110484 2.7679409 3.9430023 -408.77569 0 38900 -408.77569 -408.77569 2.3123379 1.6083801 2.0569161 3.2717174 -408.77569 0 39000 -408.77569 -408.77569 0.96399897 0.21655387 1.2687192 1.4067238 -408.77569 0 39100 -408.77569 -408.77569 0.56448642 0.49333608 0.48806915 0.71205403 -408.77569 0 39200 -408.77569 -408.77569 -0.02986489 -0.17100816 -0.17126932 0.25268281 -408.77569 0 39300 -408.77569 -408.77569 -0.021543351 -0.04609612 -0.012536705 -0.0059972264 -408.77569 0 39400 -408.77569 -408.77569 -0.0024765515 -0.0024913161 0.00013101785 -0.0050693563 -408.77569 0 39500 -408.77569 -408.77569 -2.5649709e-05 -2.170679e-05 -3.1097387e-05 -2.4144949e-05 -408.77569 0 39600 -408.77569 -408.77569 -1.1647585e-10 -3.4493746e-09 5.6201208e-09 -2.5201738e-09 -408.77569 0 39646 -408.77569 -408.77569 -3.0817688e-09 8.167926e-10 -6.5029435e-09 -3.5591557e-09 -408.77569 0 Loop time of 0.967488 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.77566502 -408.775686377 -408.775686377 Force two-norm initial, final = 0.0842343 9.34728e-12 Force max component initial, final = 0.0546693 5.56061e-12 Final line search alpha, max atom move = 1 5.56061e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86116 | 0.86116 | 0.86116 | 0.0 | 89.01 Neigh | 0.0038152 | 0.0038152 | 0.0038152 | 0.0 | 0.39 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 2.63 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.07612 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 39646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39646 -408.7815 -408.7815 -21.55696 51.990956 -52.802462 -63.859375 -408.7815 0 39700 -408.78152 -408.78152 0.028318967 -0.78092624 0.54068636 0.32519677 -408.78152 0 39800 -408.78152 -408.78152 0.021550116 0.04251067 0.099502198 -0.07736252 -408.78152 0 39900 -408.78152 -408.78152 0.0015595321 0.0054868065 0.00065955 -0.0014677603 -408.78152 0 40000 -408.78152 -408.78152 -3.2923225e-05 -3.9426779e-05 -3.0077292e-05 -2.9265604e-05 -408.78152 0 40073 -408.78152 -408.78152 -1.0872974e-07 1.8350629e-07 -3.1335577e-07 -1.9633974e-07 -408.78152 0 Loop time of 0.476725 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.781498166 -408.781519622 -408.781519622 Force two-norm initial, final = 0.0853959 7.86307e-10 Force max component initial, final = 0.054604 2.67944e-10 Final line search alpha, max atom move = 0.5 1.33972e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42314 | 0.42314 | 0.42314 | 0.0 | 88.76 Neigh | 0.00248 | 0.00248 | 0.00248 | 0.0 | 0.52 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 2.65 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.08 Other | | 0.03801 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40073 -408.78731 -408.78731 -21.436987 53.304386 -54.079894 -63.535454 -408.78731 0 40100 -408.78733 -408.78733 2.7048395 1.2593479 -2.3510092 9.2061799 -408.78733 0 40200 -408.78733 -408.78733 -0.55448481 0.16837883 -0.79898221 -1.0328511 -408.78733 0 40300 -408.78733 -408.78733 -0.20623618 -0.43598553 -0.17156976 -0.011153263 -408.78733 0 40400 -408.78733 -408.78733 -0.10034715 0.065571371 -0.13684828 -0.22976455 -408.78733 0 40500 -408.78733 -408.78733 -1.8003671e-05 -0.00052450345 0.00072816733 -0.00025767489 -408.78733 0 40600 -408.78733 -408.78733 -8.2067884e-08 -2.9356686e-08 -8.1260226e-08 -1.3558674e-07 -408.78733 0 40647 -408.78733 -408.78733 8.4671281e-09 -3.1313504e-09 2.9582813e-09 2.5574453e-08 -408.78733 0 Loop time of 0.625576 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.787307946 -408.787329347 -408.787329347 Force two-norm initial, final = 0.0863746 2.70767e-11 Force max component initial, final = 0.0543261 2.18678e-11 Final line search alpha, max atom move = 1 2.18678e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55625 | 0.55625 | 0.55625 | 0.0 | 88.92 Neigh | 0.0031574 | 0.0031574 | 0.0031574 | 0.0 | 0.50 Comm | 0.016478 | 0.016478 | 0.016478 | 0.0 | 2.63 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.08 Other | | 0.04908 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40647 -408.79307 -408.79307 -21.229515 54.56076 -55.295042 -62.954264 -408.79307 0 40700 -408.79309 -408.79309 -1.5344278 -2.2095725 0.187117 -2.5808279 -408.79309 0 40800 -408.79309 -408.79309 -0.56782854 -0.51873261 -1.0940803 -0.090672718 -408.79309 0 40900 -408.79309 -408.79309 -0.39284737 -0.54878291 -0.7836081 0.1538489 -408.79309 0 41000 -408.79309 -408.79309 0.097312481 -0.61724582 1.1534121 -0.24422881 -408.79309 0 41100 -408.79309 -408.79309 0.011211828 0.0041560043 0.0075107095 0.021968771 -408.79309 0 41150 -408.79309 -408.79309 0.00062441237 0.00039827668 0.0011783667 0.00029659371 -408.79309 0 Loop time of 0.538836 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.793070566 -408.793091756 -408.793091756 Force two-norm initial, final = 0.0871668 1.17183e-06 Force max component initial, final = 0.0538283 1.00757e-06 Final line search alpha, max atom move = 1 1.00757e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47809 | 0.47809 | 0.47809 | 0.0 | 88.73 Neigh | 0.004087 | 0.004087 | 0.004087 | 0.0 | 0.76 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 2.63 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04189 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 41150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41150 -408.79876 -408.79876 -20.930954 55.756738 -56.442949 -62.106649 -408.79876 0 41200 -408.79878 -408.79878 0.23354173 0.95660536 0.17709871 -0.43307888 -408.79878 0 41300 -408.79878 -408.79878 -0.0086025823 -0.20953659 0.073494854 0.11023398 -408.79878 0 41400 -408.79878 -408.79878 -1.2661386e-05 -0.00015000929 0.00031389635 -0.00020187122 -408.79878 0 41500 -408.79878 -408.79878 -1.16524e-06 -1.7467195e-05 1.4812507e-05 -8.4103193e-07 -408.79878 0 41600 -408.79878 -408.79878 2.1017268e-09 -3.5599541e-09 6.2390855e-09 3.626049e-09 -408.79878 0 41635 -408.79878 -408.79878 4.9448337e-09 7.0025985e-09 -2.4217798e-09 1.0253682e-08 -408.79878 0 Loop time of 0.522304 on 1 procs for 485 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 = -408.798761345 -408.798782163 -408.798782163 Force two-norm initial, final = 0.0877688 1.10712e-11 Force max component initial, final = 0.0531027 8.7673e-12 Final line search alpha, max atom move = 1 8.7673e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46135 | 0.46135 | 0.46135 | 0.0 | 88.33 Neigh | 0.0061846 | 0.0061846 | 0.0061846 | 0.0 | 1.18 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 2.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.08 Other | | 0.04041 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 41635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41635 -408.80435 -408.80435 -20.540627 56.887135 -57.523602 -60.985414 -408.80435 0 41700 -408.80437 -408.80437 -2.6336713 -1.2548865 -1.9773814 -4.6687458 -408.80437 0 41800 -408.80438 -408.80438 -0.28696534 -0.56883827 -0.18357863 -0.10847911 -408.80438 0 41900 -408.80438 -408.80438 -0.21953787 -0.0028476602 -0.32211622 -0.33364974 -408.80438 0 42000 -408.80438 -408.80438 -0.061654751 -0.0539963 -0.047357479 -0.083610475 -408.80438 0 42100 -408.80438 -408.80438 0.00022273236 9.2465171e-05 0.00026835699 0.00030737492 -408.80438 0 42176 -408.80438 -408.80438 -6.1224112e-08 9.483582e-07 -1.5950605e-06 4.6302996e-07 -408.80438 0 Loop time of 0.598937 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.804354743 -408.804375032 -408.804375032 Force two-norm initial, final = 0.0881805 2.35927e-09 Force max component initial, final = 0.0521433 1.36383e-09 Final line search alpha, max atom move = 1 1.36383e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52845 | 0.52845 | 0.52845 | 0.0 | 88.23 Neigh | 0.0064096 | 0.0064096 | 0.0064096 | 0.0 | 1.07 Comm | 0.015873 | 0.015873 | 0.015873 | 0.0 | 2.65 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.0476 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 42176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42176 -408.80982 -408.80982 -20.054352 57.949238 -58.529999 -59.582295 -408.80982 0 42200 -408.80984 -408.80984 3.9135892 6.2451653 -4.6206989 10.116301 -408.80984 0 42300 -408.80984 -408.80984 -0.067860167 -0.12547694 0.0099835376 -0.088087103 -408.80984 0 42400 -408.80984 -408.80984 -0.085480602 -0.31711329 0.11298563 -0.052314145 -408.80984 0 42500 -408.80984 -408.80984 -0.0022592362 -0.0065927305 -0.0042235992 0.0040386211 -408.80984 0 42568 -408.80984 -408.80984 -0.00063517738 0.00012698007 -0.0018377105 -0.00019480176 -408.80984 0 Loop time of 0.433819 on 1 procs for 392 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 = -408.809824423 -408.809844025 -408.809844025 Force two-norm initial, final = 0.0884 1.60722e-06 Force max component initial, final = 0.0509428 1.57128e-06 Final line search alpha, max atom move = 1 1.57128e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38282 | 0.38282 | 0.38282 | 0.0 | 88.24 Neigh | 0.0048122 | 0.0048122 | 0.0048122 | 0.0 | 1.11 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 2.65 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.08 Other | | 0.03427 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 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 : 42568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42568 -408.81514 -408.81514 -19.471065 58.938681 -59.461398 -57.890477 -408.81514 0 42600 -408.81516 -408.81516 1.1601727 1.2416669 0.99941494 1.2394363 -408.81516 0 42700 -408.81516 -408.81516 -0.37070722 -0.040475303 -0.50796221 -0.56368413 -408.81516 0 42800 -408.81516 -408.81516 -0.091265604 -0.14211522 0.26378174 -0.39546333 -408.81516 0 42900 -408.81516 -408.81516 -0.079679903 -0.13063459 -0.074538417 -0.033866703 -408.81516 0 43000 -408.81516 -408.81516 -6.0798113e-06 -4.7138067e-05 -1.5280021e-05 4.4178654e-05 -408.81516 0 43100 -408.81516 -408.81516 2.3014296e-06 1.0811236e-06 3.4636707e-06 2.3594944e-06 -408.81516 0 43191 -408.81516 -408.81516 -1.9507315e-08 -2.3563325e-08 -1.7408939e-08 -1.754968e-08 -408.81516 0 Loop time of 0.664458 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.815143294 -408.815162059 -408.815162059 Force two-norm initial, final = 0.0884298 3.30561e-11 Force max component initial, final = 0.0508387 2.01449e-11 Final line search alpha, max atom move = 1 2.01449e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59089 | 0.59089 | 0.59089 | 0.0 | 88.93 Neigh | 0.0040083 | 0.0040083 | 0.0040083 | 0.0 | 0.60 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 2.62 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.05154 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 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 : 43191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43191 -408.82028 -408.82028 -18.786831 59.850954 -60.308625 -55.902821 -408.82028 0 43200 -408.8203 -408.8203 3.699925 3.8222055 8.7775303 -1.4999607 -408.8203 0 43300 -408.8203 -408.8203 -0.30747036 -0.30494912 -0.53287335 -0.084588617 -408.8203 0 43400 -408.8203 -408.8203 0.012772584 0.11270878 -0.10265133 0.028260296 -408.8203 0 43464 -408.8203 -408.8203 -0.0016002809 -0.062627068 0.036370024 0.021456201 -408.8203 0 Loop time of 0.305907 on 1 procs for 273 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 = -408.820283589 -408.820301375 -408.820301375 Force two-norm initial, final = 0.0882694 7.23879e-05 Force max component initial, final = 0.0515623 5.35408e-05 Final line search alpha, max atom move = 1 5.35408e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26764 | 0.26764 | 0.26764 | 0.0 | 87.49 Neigh | 0.0057552 | 0.0057552 | 0.0057552 | 0.0 | 1.88 Comm | 0.0082238 | 0.0082238 | 0.0082238 | 0.0 | 2.69 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.09 Other | | 0.02397 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 43464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43464 -408.82522 -408.82522 -18.003527 60.620287 -61.037763 -53.593105 -408.82522 0 43500 -408.82523 -408.82523 -5.3393996 3.2754422 -17.569301 -1.7243397 -408.82523 0 43600 -408.82523 -408.82523 0.27175101 0.63166173 0.35360886 -0.17001756 -408.82523 0 43700 -408.82523 -408.82523 0.13378511 0.032657476 0.2944208 0.074277047 -408.82523 0 43800 -408.82523 -408.82523 0.026845889 0.068113197 0.020388419 -0.0079639483 -408.82523 0 43900 -408.82523 -408.82523 4.0749749e-06 3.5608441e-05 -2.4646065e-05 1.2625489e-06 -408.82523 0 43963 -408.82523 -408.82523 -1.8732232e-08 8.7675398e-07 -9.8959682e-07 5.6646141e-08 -408.82523 0 Loop time of 0.548978 on 1 procs for 499 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 = -408.825216986 -408.825233622 -408.825233622 Force two-norm initial, final = 0.087868 1.14697e-09 Force max component initial, final = 0.052185 8.46094e-10 Final line search alpha, max atom move = 1 8.46094e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48668 | 0.48668 | 0.48668 | 0.0 | 88.65 Neigh | 0.0041416 | 0.0041416 | 0.0041416 | 0.0 | 0.75 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 2.63 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.08 Other | | 0.04314 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 43963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43963 -408.82991 -408.82991 -17.114111 61.428742 -61.75124 -51.019837 -408.82991 0 44000 -408.82993 -408.82993 0.19942134 1.7257748 -0.70502546 -0.4224853 -408.82993 0 44100 -408.82993 -408.82993 0.13229193 0.028255215 0.18976488 0.17885569 -408.82993 0 44200 -408.82993 -408.82993 0.2973746 0.5520618 -0.19999932 0.54006133 -408.82993 0 44300 -408.82993 -408.82993 0.22606685 0.33901696 -0.077397319 0.41658092 -408.82993 0 44400 -408.82993 -408.82993 -0.00071644735 0.010365834 -0.047162963 0.034647787 -408.82993 0 44500 -408.82993 -408.82993 -5.8152062e-06 -2.6363719e-05 -0.00027341415 0.00028233225 -408.82993 0 44600 -408.82993 -408.82993 -1.6292218e-06 -1.9681516e-06 -2.0406357e-06 -8.7887819e-07 -408.82993 0 44700 -408.82993 -408.82993 1.135879e-07 8.3525019e-08 -8.1691307e-08 3.3892998e-07 -408.82993 0 44720 -408.82993 -408.82993 -3.0646605e-08 -1.3977232e-07 -3.9080616e-08 8.691312e-08 -408.82993 0 Loop time of 0.814352 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.829914489 -408.829929945 -408.829929945 Force two-norm initial, final = 0.087409 1.47573e-10 Force max component initial, final = 0.0527943 1.1949e-10 Final line search alpha, max atom move = 1 1.1949e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72546 | 0.72546 | 0.72546 | 0.0 | 89.08 Neigh | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.43 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 2.60 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.06345 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44720 -408.83435 -408.83435 -16.122636 62.085828 -62.337946 -48.115789 -408.83435 0 44800 -408.83436 -408.83436 -0.32379642 -0.4338814 1.9763432 -2.5138511 -408.83436 0 44900 -408.83436 -408.83436 0.49604443 0.21543999 0.50364662 0.76904669 -408.83436 0 45000 -408.83436 -408.83436 0.020933156 0.059469588 -0.088412079 0.091741959 -408.83436 0 45100 -408.83436 -408.83436 -0.0013696536 -0.0056922149 0.0016525661 -6.9312161e-05 -408.83436 0 45200 -408.83436 -408.83436 -8.4232772e-05 -0.0001206493 -9.5169769e-05 -3.6879242e-05 -408.83436 0 45300 -408.83436 -408.83436 -1.0418214e-06 -1.4852705e-06 -4.138749e-07 -1.2263188e-06 -408.83436 0 45372 -408.83436 -408.83436 -2.8440369e-08 -2.9453268e-08 -3.2317676e-08 -2.3550162e-08 -408.83436 0 Loop time of 0.687386 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.834346954 -408.834361097 -408.834361097 Force two-norm initial, final = 0.0867254 4.27101e-11 Force max component initial, final = 0.0532953 2.76306e-11 Final line search alpha, max atom move = 1 2.76306e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6131 | 0.6131 | 0.6131 | 0.0 | 89.19 Neigh | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.31 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.05359 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45372 -408.83848 -408.83848 -15.026629 62.649796 -62.830538 -44.899146 -408.83848 0 45400 -408.8385 -408.8385 -0.62521652 5.0607929 -2.5370644 -4.399378 -408.8385 0 45500 -408.8385 -408.8385 0.026011147 -0.36191298 0.01075317 0.42919325 -408.8385 0 45546 -408.8385 -408.8385 0.026616177 0.04807901 -0.045392179 0.0771617 -408.8385 0 Loop time of 0.200755 on 1 procs for 174 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 = -408.83848479 -408.838497551 -408.838497551 Force two-norm initial, final = 0.0858898 9.1149e-05 Force max component initial, final = 0.0537158 6.59687e-05 Final line search alpha, max atom move = 1 6.59687e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17573 | 0.17573 | 0.17573 | 0.0 | 87.54 Neigh | 0.0037234 | 0.0037234 | 0.0037234 | 0.0 | 1.85 Comm | 0.0053513 | 0.0053513 | 0.0053513 | 0.0 | 2.67 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.08 Other | | 0.01576 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 45546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45546 -408.84307 -408.84307 -18.636639 56.449328 -65.386917 -46.972328 -408.84307 0 45600 -408.84308 -408.84308 2.3653596 2.76651 2.5468685 1.7827003 -408.84308 0 45700 -408.84308 -408.84308 -0.18205524 -0.15834796 -0.079949712 -0.30786804 -408.84308 0 45800 -408.84308 -408.84308 -0.029417333 0.031574172 -0.085588384 -0.034237786 -408.84308 0 45900 -408.84308 -408.84308 -0.016263674 -0.014344058 -0.0094845552 -0.024962408 -408.84308 0 46000 -408.84308 -408.84308 1.1566736e-06 3.3029638e-06 -3.1761108e-07 4.8466807e-07 -408.84308 0 46073 -408.84308 -408.84308 -4.9453866e-07 -2.799034e-07 -5.3945483e-07 -6.6425774e-07 -408.84308 0 Loop time of 0.571437 on 1 procs for 527 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 = -408.84307133 -408.84308375 -408.84308375 Force two-norm initial, final = 0.0848734 7.72009e-10 Force max component initial, final = 0.0559007 5.67894e-10 Final line search alpha, max atom move = 1 5.67894e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5086 | 0.5086 | 0.5086 | 0.0 | 89.00 Neigh | 0.0028589 | 0.0028589 | 0.0028589 | 0.0 | 0.50 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.57 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04469 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46073 -408.84617 -408.84617 -10.245132 67.486492 -61.238382 -36.983506 -408.84617 0 46100 -408.84618 -408.84618 0.68082873 0.55473208 1.9142537 -0.42649958 -408.84618 0 46200 -408.84618 -408.84618 -0.076695757 -0.1284097 0.049952401 -0.15162997 -408.84618 0 46300 -408.84618 -408.84618 0.1360675 0.029489732 0.20913429 0.16957849 -408.84618 0 46400 -408.84618 -408.84618 -0.0058553126 -0.023677228 -0.0049152376 0.011026528 -408.84618 0 46500 -408.84618 -408.84618 -0.00011719541 -0.00050676026 0.00023827189 -8.3097844e-05 -408.84618 0 46531 -408.84618 -408.84618 -4.9688523e-06 -2.4847032e-05 2.5868211e-05 -1.5927735e-05 -408.84618 0 Loop time of 0.486152 on 1 procs for 458 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 = -408.846170532 -408.846180311 -408.846180311 Force two-norm initial, final = 0.0846767 4.06797e-08 Force max component initial, final = 0.0576949 2.21159e-08 Final line search alpha, max atom move = 1 2.21159e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43303 | 0.43303 | 0.43303 | 0.0 | 89.07 Neigh | 0.0024073 | 0.0024073 | 0.0024073 | 0.0 | 0.50 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 2.57 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.08 Other | | 0.03772 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46531 -408.84928 -408.84928 -11.284583 63.538484 -63.852099 -33.540135 -408.84928 0 46600 -408.84928 -408.84928 0.14112585 0.22998809 0.13088275 0.062506703 -408.84928 0 46700 -408.84928 -408.84928 -0.00016356278 0.0025922553 -0.00012513368 -0.0029578099 -408.84928 0 46800 -408.84928 -408.84928 5.7998376e-06 5.9363569e-06 1.9896076e-05 -8.4329205e-06 -408.84928 0 46900 -408.84928 -408.84928 -5.3353543e-09 -8.9106134e-09 -1.6911592e-08 9.8161423e-09 -408.84928 0 46952 -408.84928 -408.84928 -1.747777e-10 5.1372537e-10 2.3747091e-09 -3.4127676e-09 -408.84928 0 Loop time of 0.443386 on 1 procs for 421 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.849276442 -408.849284971 -408.849284971 Force two-norm initial, final = 0.0826793 5.42305e-12 Force max component initial, final = 0.0545874 2.91762e-12 Final line search alpha, max atom move = 1 2.91762e-12 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39597 | 0.39597 | 0.39597 | 0.0 | 89.31 Neigh | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.21 Comm | 0.01137 | 0.01137 | 0.01137 | 0.0 | 2.56 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.08 Other | | 0.03467 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 46952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46952 -408.85197 -408.85197 -9.7738701 63.692995 -63.940826 -29.073779 -408.85197 0 47000 -408.85198 -408.85198 1.1317997 5.1929846 -1.1463605 -0.65122493 -408.85198 0 47100 -408.85198 -408.85198 -0.013226164 -0.065370261 0.048218237 -0.022526468 -408.85198 0 47112 -408.85198 -408.85198 -0.092220673 -0.061170478 -0.14498219 -0.070509352 -408.85198 0 Loop time of 0.17055 on 1 procs for 160 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 = -408.85196979 -408.851976974 -408.851976974 Force two-norm initial, final = 0.0814456 0.00014786 Force max component initial, final = 0.0546628 0.00012395 Final line search alpha, max atom move = 1 0.00012395 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15258 | 0.15258 | 0.15258 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044591 | 0.0044591 | 0.0044591 | 0.0 | 2.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.08 Other | | 0.01333 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 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 : 47112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47112 -408.85422 -408.85422 -8.2545094 63.675426 -64.067673 -24.371281 -408.85422 0 47200 -408.85423 -408.85423 -0.11279593 -0.30933393 -0.24688545 0.21783159 -408.85423 0 47300 -408.85423 -408.85423 0.12344002 0.19653174 0.13654741 0.037240897 -408.85423 0 47400 -408.85423 -408.85423 -0.027167861 0.052124027 -0.060791962 -0.072835648 -408.85423 0 47500 -408.85423 -408.85423 0.00014713994 0.00014322355 5.7488923e-05 0.00024070733 -408.85423 0 47549 -408.85423 -408.85423 -5.691407e-05 -0.00011527894 -8.9818304e-05 3.4355033e-05 -408.85423 0 Loop time of 0.456449 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.854221648 -408.854227606 -408.854227606 Force two-norm initial, final = 0.080256 1.58835e-07 Force max component initial, final = 0.0547709 9.85446e-08 Final line search alpha, max atom move = 1 9.85446e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40764 | 0.40764 | 0.40764 | 0.0 | 89.31 Neigh | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.21 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 2.66 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.08 Other | | 0.03527 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47549 -408.856 -408.856 -6.4524495 63.667268 -63.797086 -19.22753 -408.856 0 47600 -408.85601 -408.85601 -0.20723154 -0.10628795 -0.18158789 -0.33381879 -408.85601 0 47700 -408.85601 -408.85601 -0.013908044 -0.023255504 -0.019345119 0.0008764909 -408.85601 0 47800 -408.85601 -408.85601 -0.0016756343 -0.0011460429 -0.0027995802 -0.0010812798 -408.85601 0 47900 -408.85601 -408.85601 0.00026671034 0.00020108072 0.00032004864 0.00027900166 -408.85601 0 47999 -408.85601 -408.85601 5.1886882e-09 1.2737318e-08 -5.9720881e-09 8.800835e-09 -408.85601 0 Loop time of 0.471813 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 = -408.85600397 -408.856008831 -408.856008831 Force two-norm initial, final = 0.0789596 1.69192e-11 Force max component initial, final = 0.0545393 1.08883e-11 Final line search alpha, max atom move = 1 1.08883e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42181 | 0.42181 | 0.42181 | 0.0 | 89.40 Neigh | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.20 Comm | 0.01209 | 0.01209 | 0.01209 | 0.0 | 2.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.03654 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47999 -408.85729 -408.85729 -4.6469389 63.482379 -63.561963 -13.861233 -408.85729 0 48000 -408.85729 -408.85729 11.398822 14.665124 5.9208124 13.610529 -408.85729 0 48100 -408.85729 -408.85729 0.017275706 0.055615957 0.16029245 -0.16408128 -408.85729 0 48200 -408.85729 -408.85729 -0.013979932 -0.010277319 -0.043577005 0.011914528 -408.85729 0 48300 -408.85729 -408.85729 0.0012466472 0.0010599507 0.0015331139 0.0011468771 -408.85729 0 48400 -408.85729 -408.85729 -6.1707947e-07 -3.9857338e-06 5.6382599e-06 -3.5037645e-06 -408.85729 0 48500 -408.85729 -408.85729 4.5197741e-09 -2.9268268e-09 1.0882467e-08 5.6036819e-09 -408.85729 0 48512 -408.85729 -408.85729 5.6981702e-09 2.406139e-09 5.3496552e-09 9.3387163e-09 -408.85729 0 Loop time of 0.54369 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.85728951 -408.857293483 -408.857293483 Force two-norm initial, final = 0.0777981 1.03696e-11 Force max component initial, final = 0.054338 7.98354e-12 Final line search alpha, max atom move = 1 7.98354e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 89.30 Neigh | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.17 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 2.59 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.08 Other | | 0.04264 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48512 -408.85805 -408.85805 -2.7494569 63.180049 -63.217112 -8.211308 -408.85805 0 48600 -408.85806 -408.85806 0.0040270948 0.00513002 0.011406889 -0.0044556248 -408.85806 0 48700 -408.85806 -408.85806 0.0045168683 0.0031252927 0.0048804512 0.0055448609 -408.85806 0 48800 -408.85806 -408.85806 7.7672542e-05 2.0099408e-05 0.00021579266 -2.8744459e-06 -408.85806 0 48833 -408.85806 -408.85806 -0.00030647023 -0.00065158017 -0.0009647217 0.00069689119 -408.85806 0 Loop time of 0.333529 on 1 procs for 321 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 = -408.858052135 -408.858055465 -408.858055465 Force two-norm initial, final = 0.0767604 1.17042e-06 Force max component initial, final = 0.054043 8.24764e-07 Final line search alpha, max atom move = 1 8.24764e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29903 | 0.29903 | 0.29903 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085757 | 0.0085757 | 0.0085757 | 0.0 | 2.57 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.08 Other | | 0.0256 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 48833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48833 -408.85827 -408.85827 -0.76463075 62.758255 -62.763521 -2.2886262 -408.85827 0 48900 -408.85827 -408.85827 0.001088079 -0.0043379063 0.0052696832 0.0023324603 -408.85827 0 49000 -408.85827 -408.85827 -0.00016521858 -0.0013654516 0.00027055877 0.00059923704 -408.85827 0 49100 -408.85827 -408.85827 -3.195912e-05 -4.1809203e-05 -2.3097569e-05 -3.0970587e-05 -408.85827 0 49200 -408.85827 -408.85827 -7.9682807e-08 8.2837473e-08 1.4649085e-06 -1.7867944e-06 -408.85827 0 49300 -408.85827 -408.85827 6.8840645e-09 -2.5736319e-09 2.439174e-08 -1.1659149e-09 -408.85827 0 49376 -408.85827 -408.85827 -1.49796e-09 -1.2704587e-09 1.4898162e-09 -4.7132375e-09 -408.85827 0 Loop time of 0.573764 on 1 procs for 543 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 = -408.858266967 -408.858269948 -408.858269948 Force two-norm initial, final = 0.0759044 4.84165e-12 Force max component initial, final = 0.0536551 4.02925e-12 Final line search alpha, max atom move = 1 4.02925e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5136 | 0.5136 | 0.5136 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 2.57 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.08 Other | | 0.04486 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 49376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49376 -408.85799 -408.85799 1.032701 -62.851754 62.880848 3.069009 -408.85799 0 49400 -408.85799 -408.85799 -0.055963658 -0.076404289 0.024649473 -0.11613616 -408.85799 0 49500 -408.85799 -408.85799 -0.0077438462 -0.0047482207 -0.0048836365 -0.013599682 -408.85799 0 Loop time of 0.133282 on 1 procs for 124 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 = -408.857986476 -408.857989486 -408.857989486 Force two-norm initial, final = 0.0760539 1.31597e-05 Force max component initial, final = 0.0537554 1.16261e-05 Final line search alpha, max atom move = 1 1.16261e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11939 | 0.11939 | 0.11939 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034461 | 0.0034461 | 0.0034461 | 0.0 | 2.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.08 Other | | 0.01033 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 49500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49500 -408.85716 -408.85716 3.0029184 -63.292537 63.360627 8.9406654 -408.85716 0 49600 -408.85717 -408.85717 4.0385611e-05 -0.0088030872 0.0045119771 0.0044122669 -408.85717 0 49700 -408.85717 -408.85717 0.00020838925 -0.0010247901 -0.00014888292 0.0017988408 -408.85717 0 49719 -408.85717 -408.85717 -5.0500058e-05 1.0610039e-05 4.7490438e-05 -0.00020960065 -408.85717 0 Loop time of 0.233226 on 1 procs for 219 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 = -408.857162137 -408.857165535 -408.857165535 Force two-norm initial, final = 0.0769799 3.77893e-07 Force max component initial, final = 0.0541656 1.79183e-07 Final line search alpha, max atom move = 1 1.79183e-07 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20762 | 0.20762 | 0.20762 | 0.0 | 89.02 Neigh | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.40 Comm | 0.0061271 | 0.0061271 | 0.0061271 | 0.0 | 2.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.07 Other | | 0.01834 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 49719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49719 -408.85582 -408.85582 4.902051 -63.60385 63.73895 14.571052 -408.85582 0 49800 -408.85582 -408.85582 0.31255157 0.29687311 -0.054279647 0.69506125 -408.85582 0 49900 -408.85582 -408.85582 -0.17962831 -0.11612972 -0.12010864 -0.30264658 -408.85582 0 50000 -408.85582 -408.85582 0.010985338 0.0036583744 0.011621326 0.017676313 -408.85582 0 50034 -408.85582 -408.85582 0.0009761584 0.0010777375 0.010401408 -0.0085506707 -408.85582 0 Loop time of 0.345236 on 1 procs for 315 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 = -408.855818982 -408.855823056 -408.855823056 Force two-norm initial, final = 0.0780802 1.47332e-05 Force max component initial, final = 0.0544891 8.89151e-06 Final line search alpha, max atom move = 1 8.89151e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30736 | 0.30736 | 0.30736 | 0.0 | 89.03 Neigh | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.28 Comm | 0.0089905 | 0.0089905 | 0.0089905 | 0.0 | 2.60 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.08 Other | | 0.02757 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 50034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50034 -408.85398 -408.85398 6.7034567 -63.799959 64.010955 19.899374 -408.85398 0 50100 -408.85399 -408.85399 0.16089832 0.78698742 -0.58191788 0.27762542 -408.85399 0 50200 -408.85399 -408.85399 0.00028581666 0.0041301694 -0.001029328 -0.0022433915 -408.85399 0 50300 -408.85399 -408.85399 0.00027374545 -0.00015850002 0.0010166117 -3.6875383e-05 -408.85399 0 50400 -408.85399 -408.85399 1.6489032e-08 2.1018746e-07 5.7977963e-08 -2.1869832e-07 -408.85399 0 50472 -408.85399 -408.85399 -2.6859801e-09 1.3801555e-08 2.2822958e-08 -4.4682454e-08 -408.85399 0 Loop time of 0.456652 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 = -408.853983261 -408.853988249 -408.853988249 Force two-norm initial, final = 0.0792977 5.1542e-11 Force max component initial, final = 0.0547219 3.81981e-11 Final line search alpha, max atom move = 1 3.81981e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4088 | 0.4088 | 0.4088 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 2.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.03563 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 50472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50472 -408.85168 -408.85168 8.4082834 -63.881188 64.151467 24.954571 -408.85168 0 50500 -408.85169 -408.85169 -0.0079138107 0.67264113 -0.51513271 -0.18124985 -408.85169 0 50600 -408.85169 -408.85169 -0.30784928 -0.43316466 -0.3406189 -0.14976428 -408.85169 0 50700 -408.85169 -408.85169 -0.072269023 -0.045112538 -0.038513581 -0.13318095 -408.85169 0 50800 -408.85169 -408.85169 -0.032129491 -0.014774506 -0.0069249761 -0.074688991 -408.85169 0 50900 -408.85169 -408.85169 -0.00026693281 -0.00022228314 -0.00050896036 -6.9554929e-05 -408.85169 0 50933 -408.85169 -408.85169 3.432456e-07 -1.1729581e-06 2.1830869e-07 1.9843862e-06 -408.85169 0 Loop time of 0.494545 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.851682254 -408.851688353 -408.851688353 Force two-norm initial, final = 0.0805695 4.64817e-09 Force max component initial, final = 0.0548423 1.69641e-09 Final line search alpha, max atom move = 1 1.69641e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44245 | 0.44245 | 0.44245 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 2.58 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.08 Other | | 0.03883 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50933 -408.84894 -408.84894 10.016157 -63.846099 64.191939 29.702632 -408.84894 0 51000 -408.84895 -408.84895 0.18977291 0.59351842 0.19967278 -0.22387246 -408.84895 0 51100 -408.84895 -408.84895 0.17774833 0.041793583 0.18908814 0.30236328 -408.84895 0 51200 -408.84895 -408.84895 0.13477525 0.30518575 0.039204234 0.059935771 -408.84895 0 51300 -408.84895 -408.84895 0.003842308 0.0095749382 0.0086501576 -0.0066981717 -408.84895 0 51400 -408.84895 -408.84895 5.5261332e-06 6.8412378e-06 4.5118126e-06 5.2253491e-06 -408.84895 0 51500 -408.84895 -408.84895 -7.2266785e-09 -1.0428941e-08 -1.7631612e-08 6.3805179e-09 -408.84895 0 51514 -408.84895 -408.84895 1.0511907e-09 5.0722001e-09 -2.1522114e-10 -1.7034069e-09 -408.84895 0 Loop time of 0.648641 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.8489441 -408.848951454 -408.848951454 Force two-norm initial, final = 0.0818593 5.63755e-12 Force max component initial, final = 0.0548772 4.33647e-12 Final line search alpha, max atom move = 1 4.33647e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57876 | 0.57876 | 0.57876 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 2.60 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.08 Other | | 0.05234 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51514 -408.8458 -408.8458 11.523751 -63.698363 64.123632 34.145983 -408.8458 0 51600 -408.84581 -408.84581 0.020976012 0.056726693 -1.0027076 1.008909 -408.84581 0 51700 -408.84581 -408.84581 0.53643727 0.38417435 0.37888959 0.84624788 -408.84581 0 51800 -408.84581 -408.84581 -0.2245089 -0.20864985 -0.12420885 -0.340668 -408.84581 0 51900 -408.84581 -408.84581 0.0014209464 0.070627474 -0.035720567 -0.030644068 -408.84581 0 52000 -408.84581 -408.84581 2.526965e-07 -5.5343879e-06 -8.2844669e-06 1.4576944e-05 -408.84581 0 52100 -408.84581 -408.84581 -9.6947041e-08 -7.4784208e-08 -1.3436746e-07 -8.1689454e-08 -408.84581 0 52146 -408.84581 -408.84581 -2.0473894e-10 -2.7510543e-09 -3.7465055e-10 2.511488e-09 -408.84581 0 Loop time of 0.731069 on 1 procs for 632 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 = -408.845797578 -408.845806289 -408.845806289 Force two-norm initial, final = 0.0831216 4.16044e-12 Force max component initial, final = 0.0548192 2.35203e-12 Final line search alpha, max atom move = 1 2.35203e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65285 | 0.65285 | 0.65285 | 0.0 | 89.30 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.13 Comm | 0.018638 | 0.018638 | 0.018638 | 0.0 | 2.55 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.05792 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52146 -408.84266 -408.84266 10.475555 -67.655421 61.515903 37.566182 -408.84266 0 52200 -408.84267 -408.84267 -0.88529763 -0.46769975 0.28467025 -2.4728634 -408.84267 0 52300 -408.84267 -408.84267 -0.044366925 0.0054534278 -0.064826389 -0.073727813 -408.84267 0 52382 -408.84267 -408.84267 -0.0040243562 -0.0053868741 -0.0015330436 -0.0051531508 -408.84267 0 Loop time of 0.285178 on 1 procs for 236 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 = -408.842664769 -408.842674734 -408.842674734 Force two-norm initial, final = 0.0851281 6.53209e-06 Force max component initial, final = 0.057839 4.60558e-06 Final line search alpha, max atom move = 1 4.60558e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25369 | 0.25369 | 0.25369 | 0.0 | 88.96 Neigh | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.33 Comm | 0.0076489 | 0.0076489 | 0.0076489 | 0.0 | 2.68 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.08 Other | | 0.02264 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 52382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52382 -408.83842 -408.83842 16.519602 -59.89972 64.627584 44.830943 -408.83842 0 52400 -408.83844 -408.83844 -4.8702652 -5.2529419 -7.2278351 -2.1300187 -408.83844 0 52500 -408.83844 -408.83844 -0.024771695 0.02742669 -0.071975339 -0.029766436 -408.83844 0 52600 -408.83844 -408.83844 0.0035839087 -0.0039611265 0.014618462 9.4390265e-05 -408.83844 0 52700 -408.83844 -408.83844 0.0026998242 0.0018232164 0.0034019082 0.0028743481 -408.83844 0 52800 -408.83844 -408.83844 -2.8862658e-07 3.1913202e-07 -9.0734921e-07 -2.7766254e-07 -408.83844 0 52822 -408.83844 -408.83844 -1.4396898e-07 -3.025792e-07 -2.9885932e-07 1.6953159e-07 -408.83844 0 Loop time of 0.506931 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.838424268 -408.838436322 -408.838436322 Force two-norm initial, final = 0.0853222 4.04139e-10 Force max component initial, final = 0.0552509 2.58696e-10 Final line search alpha, max atom move = 1 2.58696e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45114 | 0.45114 | 0.45114 | 0.0 | 89.00 Neigh | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.19 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 2.59 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.08 Other | | 0.04122 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 52822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52822 -408.83425 -408.83425 15.311076 -62.764488 63.183105 45.514612 -408.83425 0 52900 -408.83426 -408.83426 -2.1739747 -2.8507051 -3.1030112 -0.56820768 -408.83426 0 53000 -408.83426 -408.83426 -0.28752142 -0.30970853 0.22148683 -0.77434255 -408.83426 0 53100 -408.83426 -408.83426 -0.0061982109 0.030627788 -0.017005793 -0.032216627 -408.83426 0 53200 -408.83426 -408.83426 -0.00012089215 0.00095387717 -0.0011919343 -0.00012461939 -408.83426 0 53299 -408.83426 -408.83426 7.8145896e-10 9.1014251e-10 4.3532496e-10 9.9890941e-10 -408.83426 0 Loop time of 0.550963 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.834249881 -408.834262851 -408.834262851 Force two-norm initial, final = 0.0863984 9.27034e-12 Force max component initial, final = 0.0540166 2.6274e-12 Final line search alpha, max atom move = 1 2.6274e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49022 | 0.49022 | 0.49022 | 0.0 | 88.98 Neigh | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.17 Comm | 0.014326 | 0.014326 | 0.014326 | 0.0 | 2.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04493 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 53299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53299 -408.83017 -408.83017 13.981649 -64.220949 60.304148 45.861749 -408.83017 0 53300 -408.83017 -408.83017 -31.704493 -36.204309 -21.49061 -37.418562 -408.83017 0 53400 -408.83019 -408.83019 0.01330233 -0.17475074 0.097555526 0.1171022 -408.83019 0 53500 -408.83019 -408.83019 -5.9161154e-05 0.00058139114 0.00035743041 -0.001116305 -408.83019 0 53600 -408.83019 -408.83019 -0.00056882713 -0.00089994195 -0.0011903934 0.00038385393 -408.83019 0 53700 -408.83019 -408.83019 2.5849037e-08 -9.6676142e-07 -5.0103553e-07 1.5453441e-06 -408.83019 0 53772 -408.83019 -408.83019 -1.7534499e-08 -6.0322606e-08 1.6386504e-08 -8.6673939e-09 -408.83019 0 Loop time of 0.556346 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.830171788 -408.830185455 -408.830185455 Force two-norm initial, final = 0.0859069 5.70749e-11 Force max component initial, final = 0.0549045 5.15752e-11 Final line search alpha, max atom move = 1 5.15752e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49466 | 0.49466 | 0.49466 | 0.0 | 88.91 Neigh | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.24 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 2.61 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.08 Other | | 0.04528 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 53772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53772 -408.82545 -408.82545 17.350038 -61.571592 62.082313 51.539393 -408.82545 0 53800 -408.82547 -408.82547 1.426311 0.96466737 1.8290305 1.4852352 -408.82547 0 53900 -408.82547 -408.82547 -0.019445317 -0.03026821 -0.02365443 -0.0044133098 -408.82547 0 54000 -408.82547 -408.82547 -0.00012932459 -3.0142703e-05 -7.2933891e-05 -0.00028489717 -408.82547 0 54062 -408.82547 -408.82547 -5.4989015e-07 -2.0888915e-06 -1.8805643e-07 6.2727746e-07 -408.82547 0 Loop time of 0.344607 on 1 procs for 290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.825451822 -408.825467466 -408.825467466 Force two-norm initial, final = 0.0878991 1.03245e-08 Force max component initial, final = 0.0530766 2.62351e-09 Final line search alpha, max atom move = 1 2.62351e-09 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30337 | 0.30337 | 0.30337 | 0.0 | 88.03 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 1.05 Comm | 0.0092492 | 0.0092492 | 0.0092492 | 0.0 | 2.68 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.08 Other | | 0.02803 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54062 -408.8205 -408.8205 18.232711 -60.819697 61.408615 54.109216 -408.8205 0 54100 -408.82052 -408.82052 -2.8823606 4.3284979 -5.7805865 -7.1949931 -408.82052 0 54200 -408.82052 -408.82052 -0.37365294 -0.14014391 -0.43751256 -0.54330236 -408.82052 0 54300 -408.82052 -408.82052 -0.053002579 -0.44820952 0.040560935 0.24864085 -408.82052 0 54400 -408.82052 -408.82052 0.027614749 -0.066150788 0.014773514 0.13422152 -408.82052 0 54500 -408.82052 -408.82052 -0.00040716437 -0.00041660497 -0.00043894202 -0.00036594613 -408.82052 0 54600 -408.82052 -408.82052 -1.8446645e-06 -1.3998976e-06 -3.6976862e-06 -4.3640978e-07 -408.82052 0 54681 -408.82052 -408.82052 -3.3598757e-09 -1.3175618e-08 -2.295449e-09 5.3914401e-09 -408.82052 0 Loop time of 0.696629 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.820501014 -408.820517869 -408.820517869 Force two-norm initial, final = 0.0884113 1.24203e-11 Force max component initial, final = 0.0525013 1.12653e-11 Final line search alpha, max atom move = 1 1.12653e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6184 | 0.6184 | 0.6184 | 0.0 | 88.77 Neigh | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 0.59 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 2.62 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.08 Other | | 0.05518 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 54681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54681 -408.81535 -408.81535 19.01233 -59.980383 60.645047 56.372325 -408.81535 0 54700 -408.81536 -408.81536 2.1899147 3.2771908 1.1408533 2.1517 -408.81536 0 54800 -408.81537 -408.81537 0.044473597 0.057706812 0.017947953 0.057766025 -408.81537 0 54900 -408.81537 -408.81537 0.00021707469 -0.00072303848 0.00026013074 0.0011141318 -408.81537 0 55000 -408.81537 -408.81537 1.8128698e-05 2.0192605e-05 2.7463962e-05 6.7295266e-06 -408.81537 0 55100 -408.81537 -408.81537 6.168252e-08 -6.9579903e-08 1.4489535e-07 1.0973212e-07 -408.81537 0 55200 -408.81537 -408.81537 -4.9344922e-09 -3.2476973e-09 -1.4131362e-08 2.5755827e-09 -408.81537 0 55221 -408.81537 -408.81537 -1.522501e-09 4.886663e-09 -2.1438867e-09 -7.3102795e-09 -408.81537 0 Loop time of 0.655269 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.815347462 -408.815365412 -408.815365412 Force two-norm initial, final = 0.0887433 7.84706e-12 Force max component initial, final = 0.0518492 6.24992e-12 Final line search alpha, max atom move = 1 6.24992e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58033 | 0.58033 | 0.58033 | 0.0 | 88.56 Neigh | 0.0028541 | 0.0028541 | 0.0028541 | 0.0 | 0.44 Comm | 0.017117 | 0.017117 | 0.017117 | 0.0 | 2.61 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.08 Other | | 0.05431 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55221 -408.81002 -408.81002 19.690032 -59.058043 59.795102 58.333036 -408.81002 0 55300 -408.81004 -408.81004 -1.0928331 0.010545538 -1.2524826 -2.0365623 -408.81004 0 55400 -408.81004 -408.81004 -0.10928337 0.035368578 -0.075887209 -0.28733147 -408.81004 0 55500 -408.81004 -408.81004 -0.042354217 0.04864394 -0.12590534 -0.049801254 -408.81004 0 55600 -408.81004 -408.81004 -0.004816923 -0.0048923857 -0.0050455809 -0.0045128025 -408.81004 0 55700 -408.81004 -408.81004 -1.2957392e-07 1.7604304e-07 2.6058574e-07 -8.2535052e-07 -408.81004 0 55800 -408.81004 -408.81004 -1.1414053e-08 -9.5602672e-09 -1.1035708e-08 -1.3646185e-08 -408.81004 0 55858 -408.81004 -408.81004 -1.1449873e-08 -7.4153078e-09 -2.1066293e-08 -5.8680178e-09 -408.81004 0 Loop time of 0.755066 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.810019417 -408.810038332 -408.810038332 Force two-norm initial, final = 0.088888 2.01638e-11 Force max component initial, final = 0.0511232 1.80107e-11 Final line search alpha, max atom move = 1 1.80107e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66905 | 0.66905 | 0.66905 | 0.0 | 88.61 Neigh | 0.0033834 | 0.0033834 | 0.0033834 | 0.0 | 0.45 Comm | 0.019919 | 0.019919 | 0.019919 | 0.0 | 2.64 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.06196 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 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 : 55858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55858 -408.80454 -408.80454 20.267606 -58.056801 58.862503 59.997114 -408.80454 0 55900 -408.80456 -408.80456 0.34369086 0.21586504 0.12139829 0.69380924 -408.80456 0 56000 -408.80456 -408.80456 -0.34198152 -0.09365496 -0.3402875 -0.59200211 -408.80456 0 56100 -408.80456 -408.80456 -0.15297719 0.013937348 0.1628596 -0.63572852 -408.80456 0 56200 -408.80456 -408.80456 -0.026179323 0.017873151 -0.1151443 0.018733182 -408.80456 0 56300 -408.80456 -408.80456 -0.0017042603 -0.012948162 -0.019486907 0.027322288 -408.80456 0 56400 -408.80456 -408.80456 5.1567372e-05 -0.00021311954 -0.00013338943 0.00050121109 -408.80456 0 56500 -408.80456 -408.80456 8.08764e-05 0.0001282842 0.00012913947 -1.4794471e-05 -408.80456 0 56600 -408.80456 -408.80456 8.8723447e-07 3.5158461e-07 -8.1247692e-07 3.1225957e-06 -408.80456 0 56612 -408.80456 -408.80456 -3.4779655e-08 -1.202009e-07 1.9272991e-08 -3.4110574e-09 -408.80456 0 Loop time of 0.886364 on 1 procs for 754 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.804544525 -408.804564261 -408.804564261 Force two-norm initial, final = 0.0888407 1.24315e-10 Force max component initial, final = 0.0512967 1.02777e-10 Final line search alpha, max atom move = 1 1.02777e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78497 | 0.78497 | 0.78497 | 0.0 | 88.56 Neigh | 0.0051382 | 0.0051382 | 0.0051382 | 0.0 | 0.58 Comm | 0.02321 | 0.02321 | 0.02321 | 0.0 | 2.62 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.07212 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 56612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56612 -408.79895 -408.79895 20.746978 -56.980889 57.850937 61.370886 -408.79895 0 56700 -408.79897 -408.79897 0.96210803 0.57755222 2.7930692 -0.4842973 -408.79897 0 56800 -408.79897 -408.79897 0.051823323 -0.015826632 0.22845161 -0.057155007 -408.79897 0 56889 -408.79897 -408.79897 0.00019255033 0.0014790365 -0.00043251655 -0.00046886899 -408.79897 0 Loop time of 0.335911 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 = -408.798949742 -408.798970146 -408.798970146 Force two-norm initial, final = 0.0885989 1.91134e-06 Force max component initial, final = 0.052472 1.26466e-06 Final line search alpha, max atom move = 1 1.26466e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29417 | 0.29417 | 0.29417 | 0.0 | 87.57 Neigh | 0.0047762 | 0.0047762 | 0.0047762 | 0.0 | 1.42 Comm | 0.0091267 | 0.0091267 | 0.0091267 | 0.0 | 2.72 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.09 Other | | 0.02751 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56889 -408.79326 -408.79326 21.130509 -55.833056 56.763768 62.460816 -408.79326 0 56900 -408.79328 -408.79328 -12.508018 -26.477894 -11.778553 0.73239218 -408.79328 0 57000 -408.79328 -408.79328 -0.094663848 -0.10412864 -0.10501462 -0.074848282 -408.79328 0 57100 -408.79328 -408.79328 -2.3680017e-05 -2.443379e-05 -3.851589e-05 -8.0903719e-06 -408.79328 0 57200 -408.79328 -408.79328 1.2312253e-06 1.2201649e-06 1.9420774e-06 5.3143355e-07 -408.79328 0 57300 -408.79328 -408.79328 -5.1242078e-10 5.060018e-09 7.9406594e-09 -1.453794e-08 -408.79328 0 57400 -408.79328 -408.79328 -1.8227191e-08 -1.4553262e-08 -1.7347178e-08 -2.2781133e-08 -408.79328 0 57423 -408.79328 -408.79328 -1.8940463e-09 -1.6265897e-09 -1.73927e-09 -2.3162791e-09 -408.79328 0 Loop time of 0.62518 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.793261271 -408.793282186 -408.793282186 Force two-norm initial, final = 0.0881608 3.39295e-12 Force max component initial, final = 0.0534047 1.98041e-12 Final line search alpha, max atom move = 1 1.98041e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55352 | 0.55352 | 0.55352 | 0.0 | 88.54 Neigh | 0.0037653 | 0.0037653 | 0.0037653 | 0.0 | 0.60 Comm | 0.016459 | 0.016459 | 0.016459 | 0.0 | 2.63 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.08 Other | | 0.05084 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57423 -408.7875 -408.7875 21.420122 -54.62175 55.606024 63.276093 -408.7875 0 57500 -408.78753 -408.78753 1.2015653 0.89751668 0.88350715 1.823672 -408.78753 0 57600 -408.78753 -408.78753 0.96746787 1.1350499 1.2979169 0.46943678 -408.78753 0 57700 -408.78753 -408.78753 0.22993951 0.11172618 0.22705586 0.35103649 -408.78753 0 57800 -408.78753 -408.78753 0.074740405 0.06752147 0.084406567 0.072293178 -408.78753 0 57900 -408.78753 -408.78753 0.0054853544 0.005591786 0.0051588435 0.0057054338 -408.78753 0 58000 -408.78753 -408.78753 3.9062331e-05 -5.354222e-05 1.0237688e-05 0.00016049152 -408.78753 0 58054 -408.78753 -408.78753 7.2758179e-06 6.2143896e-06 9.4742768e-06 6.1387874e-06 -408.78753 0 Loop time of 0.873507 on 1 procs for 631 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 = -408.787504506 -408.787525772 -408.787525772 Force two-norm initial, final = 0.0875303 1.49306e-08 Force max component initial, final = 0.0541026 8.10059e-09 Final line search alpha, max atom move = 1 8.10059e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77529 | 0.77529 | 0.77529 | 0.0 | 88.76 Neigh | 0.0045297 | 0.0045297 | 0.0045297 | 0.0 | 0.52 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 2.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.07067 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 58054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58054 -408.7817 -408.7817 21.618994 -53.346736 54.380178 63.823539 -408.7817 0 58100 -408.78172 -408.78172 0.87043957 -0.6951545 1.9181633 1.38831 -408.78172 0 58200 -408.78173 -408.78173 0.00060380557 0.0028396158 -0.0092831778 0.0082549787 -408.78173 0 58300 -408.78173 -408.78173 4.4250785e-05 4.1475973e-05 5.847276e-05 3.2803621e-05 -408.78173 0 58348 -408.78173 -408.78173 9.5582065e-06 2.1365825e-05 -1.4544623e-05 2.1853417e-05 -408.78173 0 Loop time of 0.598446 on 1 procs for 294 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 = -408.781703982 -408.781725437 -408.781725437 Force two-norm initial, final = 0.0867065 2.95838e-08 Force max component initial, final = 0.0545715 1.86852e-08 Final line search alpha, max atom move = 1 1.86852e-08 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52831 | 0.52831 | 0.52831 | 0.0 | 88.28 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 2.43 Comm | 0.01028 | 0.01028 | 0.01028 | 0.0 | 1.72 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.05 Other | | 0.04491 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 58348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58348 -408.77588 -408.77588 21.729787 -52.013278 53.090393 64.112246 -408.77588 0 58400 -408.7759 -408.7759 -0.52466365 -0.029755912 -0.65012017 -0.89411486 -408.7759 0 58500 -408.7759 -408.7759 -0.31270211 -0.59027511 0.10214388 -0.4499751 -408.7759 0 58600 -408.7759 -408.7759 -0.1467145 -0.6432591 0.13276037 0.070355222 -408.7759 0 58700 -408.7759 -408.7759 -0.031556467 -0.035669288 -0.097187682 0.038187568 -408.7759 0 58800 -408.7759 -408.7759 -0.00021558269 -0.00013007953 0.0011173896 -0.0016340581 -408.7759 0 58900 -408.7759 -408.7759 -5.9936447e-06 -1.2754929e-05 4.3112632e-06 -9.537268e-06 -408.7759 0 59000 -408.7759 -408.7759 1.3406376e-08 2.6190908e-08 2.4737431e-09 1.1554476e-08 -408.7759 0 59037 -408.7759 -408.7759 -3.0036416e-09 -2.2730755e-09 -2.7545509e-09 -3.9832984e-09 -408.7759 0 Loop time of 1.17975 on 1 procs for 689 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 = -408.775883339 -408.775904829 -408.775904829 Force two-norm initial, final = 0.0856933 7.67846e-12 Force max component initial, final = 0.0548193 3.40587e-12 Final line search alpha, max atom move = 1 3.40587e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 87.75 Neigh | 0.0048728 | 0.0048728 | 0.0048728 | 0.0 | 0.41 Comm | 0.045104 | 0.045104 | 0.045104 | 0.0 | 3.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.07 Other | | 0.09364 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59037 -408.77007 -408.77007 21.755406 -50.625417 51.740406 64.15123 -408.77007 0 59100 -408.77009 -408.77009 -4.7051209 -6.1298224 -2.4252998 -5.5602406 -408.77009 0 59200 -408.77009 -408.77009 0.0055661991 0.013746353 0.011349401 -0.0083971564 -408.77009 0 59300 -408.77009 -408.77009 -0.00030846809 -0.00078324183 -0.00073223576 0.00059007331 -408.77009 0 59400 -408.77009 -408.77009 -7.6994823e-06 0.00011188543 -0.00017655155 4.156767e-05 -408.77009 0 59439 -408.77009 -408.77009 4.6249153e-09 -2.7229351e-07 8.711943e-09 2.7745632e-07 -408.77009 0 Loop time of 0.511024 on 1 procs for 402 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 = -408.7700653 -408.770086671 -408.770086671 Force two-norm initial, final = 0.0844952 3.36137e-10 Force max component initial, final = 0.0548535 2.37239e-10 Final line search alpha, max atom move = 1 2.37239e-10 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45155 | 0.45155 | 0.45155 | 0.0 | 88.36 Neigh | 0.004319 | 0.004319 | 0.004319 | 0.0 | 0.85 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 2.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.08 Other | | 0.04118 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 59439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59439 -408.76466 -408.76466 19.289845 -49.74679 50.077196 57.539128 -408.76466 0 59500 -408.76468 -408.76468 2.1636455 1.2402144 3.069853 2.1808691 -408.76468 0 59521 -408.76468 -408.76468 -2.1676027 -3.334709 -1.2025614 -1.9655375 -408.76468 0 Loop time of 0.179973 on 1 procs for 82 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.764656896 -408.764676663 -408.764676663 Force two-norm initial, final = 0.0796893 0.00349734 Force max component initial, final = 0.0492005 0.0028516 Final line search alpha, max atom move = 0.000976562 2.78477e-06 Iterations, force evaluations = 82 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15189 | 0.15189 | 0.15189 | 0.0 | 84.40 Neigh | 0.016056 | 0.016056 | 0.016056 | 0.0 | 8.92 Comm | 0.0030596 | 0.0030596 | 0.0030596 | 0.0 | 1.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.05 Other | | 0.008857 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 59521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59521 -408.75891 -408.75891 19.383183 -51.04221 47.680212 61.511547 -408.75891 0 59600 -408.75893 -408.75893 -1.9802755 -2.8012896 -2.4004641 -0.7390726 -408.75893 0 59700 -408.75893 -408.75893 -0.33858871 -0.78017584 0.0085745199 -0.2441648 -408.75893 0 59800 -408.75893 -408.75893 -0.24058453 0.046268105 -0.18175201 -0.58626969 -408.75893 0 59900 -408.75893 -408.75893 0.041950978 0.04875533 0.033928584 0.043169019 -408.75893 0 60000 -408.75893 -408.75893 -1.3663182e-05 1.1120359e-05 8.3298673e-07 -5.2942891e-05 -408.75893 0 60100 -408.75893 -408.75893 -4.6498192e-07 -6.4756552e-07 -2.860469e-07 -4.6133334e-07 -408.75893 0 60198 -408.75893 -408.75893 -2.6731981e-09 -2.9860737e-09 1.1896057e-09 -6.2231262e-09 -408.75893 0 Loop time of 0.981662 on 1 procs for 677 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 = -408.758909565 -408.758930319 -408.758930319 Force two-norm initial, final = 0.0814295 8.14058e-12 Force max component initial, final = 0.0525981 5.32126e-12 Final line search alpha, max atom move = 1 5.32126e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87758 | 0.87758 | 0.87758 | 0.0 | 89.40 Neigh | 0.0054593 | 0.0054593 | 0.0054593 | 0.0 | 0.56 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 2.39 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.08 Other | | 0.07422 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 60198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60198 -408.75323 -408.75323 21.333588 -46.179518 47.372417 62.807866 -408.75323 0 60200 -408.75323 -408.75323 -1.6943051 5.2947005 2.1170767 -12.494692 -408.75323 0 60300 -408.75325 -408.75325 -0.19168567 -0.12218567 -0.46156367 0.0086923217 -408.75325 0 60400 -408.75325 -408.75325 -0.0001209278 -9.7414621e-05 -0.00019008796 -7.5280812e-05 -408.75325 0 60500 -408.75325 -408.75325 -2.9198084e-06 -1.5241928e-05 1.2569734e-05 -6.0872313e-06 -408.75325 0 60600 -408.75325 -408.75325 3.0094291e-09 -2.2848912e-09 6.8095206e-09 4.5036577e-09 -408.75325 0 60627 -408.75325 -408.75325 -1.893555e-09 -2.6538468e-09 -5.4836347e-10 -2.4784546e-09 -408.75325 0 Loop time of 0.622478 on 1 procs for 429 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 = -408.753228712 -408.753248882 -408.753248882 Force two-norm initial, final = 0.0798166 5.68484e-12 Force max component initial, final = 0.0537073 2.26945e-12 Final line search alpha, max atom move = 1 2.26945e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53103 | 0.53103 | 0.53103 | 0.0 | 85.31 Neigh | 0.0041203 | 0.0041203 | 0.0041203 | 0.0 | 0.66 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 2.32 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.07 Other | | 0.07234 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60627 -408.74763 -408.74763 21.04961 -44.608866 45.815748 61.941949 -408.74763 0 60700 -408.74765 -408.74765 3.69509 5.7963951 1.7700703 3.5188048 -408.74765 0 60800 -408.74765 -408.74765 0.018771221 0.022376108 0.014017033 0.019920521 -408.74765 0 60900 -408.74765 -408.74765 1.4848154e-05 2.8250457e-05 9.6467041e-06 6.647301e-06 -408.74765 0 61000 -408.74765 -408.74765 -1.4650528e-07 -1.583758e-07 -1.2524226e-07 -1.5589777e-07 -408.74765 0 61027 -408.74765 -408.74765 -2.3639172e-08 -1.2631527e-08 -3.6418132e-08 -2.1867856e-08 -408.74765 0 Loop time of 0.537249 on 1 procs for 400 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 = -408.747631791 -408.747651317 -408.747651317 Force two-norm initial, final = 0.077931 3.86944e-11 Force max component initial, final = 0.0529677 3.11415e-11 Final line search alpha, max atom move = 1 3.11415e-11 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46268 | 0.46268 | 0.46268 | 0.0 | 86.12 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 2.68 Comm | 0.02311 | 0.02311 | 0.02311 | 0.0 | 4.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.07 Other | | 0.03659 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61027 -408.74214 -408.74214 20.696272 -43.000821 44.215663 60.873973 -408.74214 0 61100 -408.74216 -408.74216 -1.0481815 -1.5082403 -2.8200143 1.18371 -408.74216 0 61200 -408.74216 -408.74216 -0.25287821 0.11491788 -0.43141261 -0.44213992 -408.74216 0 61300 -408.74216 -408.74216 -0.13499189 -0.32216187 -0.093447118 0.010633325 -408.74216 0 61400 -408.74216 -408.74216 0.00035415624 -0.0021045583 -0.002330941 0.005497968 -408.74216 0 61500 -408.74216 -408.74216 3.2383234e-05 3.1829129e-05 2.4155742e-05 4.1164831e-05 -408.74216 0 61600 -408.74216 -408.74216 -9.6740684e-09 -1.0981514e-08 -9.7005654e-09 -8.340126e-09 -408.74216 0 61667 -408.74216 -408.74216 1.7591379e-08 2.1630994e-08 9.0836351e-09 2.2059508e-08 -408.74216 0 Loop time of 0.752234 on 1 procs for 640 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 = -408.742136815 -408.742155591 -408.742155591 Force two-norm initial, final = 0.0758894 2.81616e-11 Force max component initial, final = 0.0520553 1.88635e-11 Final line search alpha, max atom move = 1 1.88635e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66589 | 0.66589 | 0.66589 | 0.0 | 88.52 Neigh | 0.0057769 | 0.0057769 | 0.0057769 | 0.0 | 0.77 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 2.63 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.06006 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 61667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61667 -408.73676 -408.73676 20.276902 -41.35832 42.575233 59.613793 -408.73676 0 61700 -408.73678 -408.73678 1.614882 3.0350507 2.5242617 -0.71466632 -408.73678 0 61800 -408.73678 -408.73678 -0.016782267 -0.026581993 -0.0089591303 -0.014805677 -408.73678 0 61900 -408.73678 -408.73678 -4.6930052e-05 3.9060261e-05 -0.00015948194 -2.0368482e-05 -408.73678 0 61993 -408.73678 -408.73678 9.1838746e-09 8.1494563e-09 8.8657006e-09 1.0536467e-08 -408.73678 0 Loop time of 0.384678 on 1 procs for 326 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 = -408.736760792 -408.736778727 -408.736778727 Force two-norm initial, final = 0.0736987 1.57831e-11 Force max component initial, final = 0.0509785 9.01008e-12 Final line search alpha, max atom move = 1 9.01008e-12 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33946 | 0.33946 | 0.33946 | 0.0 | 88.25 Neigh | 0.0038083 | 0.0038083 | 0.0038083 | 0.0 | 0.99 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 2.63 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.08 Other | | 0.03093 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 61993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61993 -408.73152 -408.73152 19.794666 -39.684206 40.897317 58.170886 -408.73152 0 62000 -408.73153 -408.73153 4.9334983 4.2539293 7.6237557 2.9228099 -408.73153 0 62100 -408.73154 -408.73154 0.75857931 0.69973161 0.41286019 1.1631461 -408.73154 0 62200 -408.73154 -408.73154 9.0859301e-05 5.9282506e-05 0.0001105321 0.0001027633 -408.73154 0 62300 -408.73154 -408.73154 2.453908e-06 -5.1949296e-07 5.5390932e-06 2.3421238e-06 -408.73154 0 62376 -408.73154 -408.73154 4.9401565e-09 8.254355e-09 4.5446017e-09 2.0215129e-09 -408.73154 0 Loop time of 0.430719 on 1 procs for 383 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 = -408.731519795 -408.731536809 -408.731536809 Force two-norm initial, final = 0.0713657 1.02636e-11 Force max component initial, final = 0.0497453 7.05913e-12 Final line search alpha, max atom move = 1 7.05913e-12 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3815 | 0.3815 | 0.3815 | 0.0 | 88.57 Neigh | 0.0037758 | 0.0037758 | 0.0037758 | 0.0 | 0.88 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.62 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.08 Other | | 0.03374 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 62376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62376 -408.72643 -408.72643 19.251577 -37.984548 39.184682 56.554596 -408.72643 0 62400 -408.72644 -408.72644 1.9559859 10.516767 -5.1850737 0.53626426 -408.72644 0 62500 -408.72644 -408.72644 0.16795938 0.12461342 0.46451857 -0.085253862 -408.72644 0 62600 -408.72645 -408.72645 0.025725199 -0.0022121101 -0.409876 0.48926371 -408.72645 0 62700 -408.72645 -408.72645 -0.0039225838 -0.0056026008 -0.0046530108 -0.00151214 -408.72645 0 62707 -408.72645 -408.72645 0.0038532222 0.0024733641 0.0019292447 0.0071570577 -408.72645 0 Loop time of 0.378908 on 1 procs for 331 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 = -408.726428979 -408.726445006 -408.726445006 Force two-norm initial, final = 0.0688988 8.03657e-06 Force max component initial, final = 0.0483639 6.12043e-06 Final line search alpha, max atom move = 1 6.12043e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3342 | 0.3342 | 0.3342 | 0.0 | 88.20 Neigh | 0.00441 | 0.00441 | 0.00441 | 0.0 | 1.16 Comm | 0.010601 | 0.010601 | 0.010601 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.08 Other | | 0.02932 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 62707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62707 -408.72132 -408.72132 19.82579 -33.091482 37.43731 55.131541 -408.72132 0 62800 -408.72133 -408.72133 -0.49411513 0.015502734 -0.93852613 -0.55932199 -408.72133 0 62900 -408.72133 -408.72133 -0.055015124 -0.090955072 -0.022102218 -0.051988081 -408.72133 0 63000 -408.72133 -408.72133 -0.00093910397 -0.0020212795 -0.000563257 -0.00023277546 -408.72133 0 63100 -408.72133 -408.72133 -2.7042448e-08 -6.9900422e-06 3.2575707e-06 3.6513441e-06 -408.72133 0 63177 -408.72133 -408.72133 -9.742404e-09 -1.1793965e-08 4.5315732e-10 -1.7886404e-08 -408.72133 0 Loop time of 0.534658 on 1 procs for 470 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 = -408.721316901 -408.721332 -408.721332 Force two-norm initial, final = 0.0653224 1.88357e-11 Force max component initial, final = 0.0471476 1.5296e-11 Final line search alpha, max atom move = 1 1.5296e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47205 | 0.47205 | 0.47205 | 0.0 | 88.29 Neigh | 0.0057442 | 0.0057442 | 0.0057442 | 0.0 | 1.07 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 2.61 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.04238 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 63177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63177 -408.71657 -408.71657 17.967354 -34.592336 35.664873 52.829524 -408.71657 0 63200 -408.71659 -408.71659 -2.1104127 -0.75594999 -5.2800715 -0.29521652 -408.71659 0 63300 -408.71659 -408.71659 0.3277357 -0.052765128 0.45426794 0.58170428 -408.71659 0 63400 -408.71659 -408.71659 0.071499338 0.11448071 0.014242202 0.085775105 -408.71659 0 63500 -408.71659 -408.71659 0.19272595 0.022038184 0.41597277 0.14016689 -408.71659 0 63600 -408.71659 -408.71659 9.9286966e-05 0.00013524643 0.00012921585 3.339862e-05 -408.71659 0 63700 -408.71659 -408.71659 1.1064221e-07 -1.607389e-07 3.9881974e-07 9.3845781e-08 -408.71659 0 63775 -408.71659 -408.71659 3.8518146e-09 1.5154475e-09 4.9204374e-09 5.119559e-09 -408.71659 0 Loop time of 0.662078 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.716574708 -408.716588611 -408.716588611 Force two-norm initial, final = 0.0636132 8.45512e-12 Force max component initial, final = 0.0451796 4.37818e-12 Final line search alpha, max atom move = 1 4.37818e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59055 | 0.59055 | 0.59055 | 0.0 | 89.20 Neigh | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.29 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 2.60 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.08 Other | | 0.05176 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63775 -408.71202 -408.71202 17.267144 -32.814091 33.863649 50.751875 -408.71202 0 63800 -408.71203 -408.71203 -5.5577649 -7.7593744 -4.8204133 -4.0935069 -408.71203 0 63900 -408.71204 -408.71204 -0.69641185 -1.7710381 0.41633485 -0.73453235 -408.71204 0 64000 -408.71204 -408.71204 0.0010292591 0.0011118665 0.0015571899 0.00041872092 -408.71204 0 64100 -408.71204 -408.71204 1.3851108e-05 -3.6472459e-06 2.9708169e-05 1.54924e-05 -408.71204 0 64200 -408.71204 -408.71204 4.3556109e-08 4.5256022e-08 4.6518641e-08 3.8893665e-08 -408.71204 0 64211 -408.71204 -408.71204 -1.3112105e-08 -2.2091895e-09 -1.4676212e-08 -2.2450914e-08 -408.71204 0 Loop time of 0.493161 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.712022495 -408.712035291 -408.712035291 Force two-norm initial, final = 0.0607815 2.43219e-11 Force max component initial, final = 0.0434034 1.92e-11 Final line search alpha, max atom move = 1 1.92e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43953 | 0.43953 | 0.43953 | 0.0 | 89.12 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.20 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 2.61 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.08 Other | | 0.03932 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 64211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64211 -408.70767 -408.70767 16.520101 -31.016073 32.037624 48.53875 -408.70767 0 64300 -408.70768 -408.70768 -0.97050604 -0.8128191 -1.9195673 -0.17913168 -408.70768 0 64400 -408.70768 -408.70768 0.084106066 0.091015553 0.091564943 0.069737703 -408.70768 0 64500 -408.70768 -408.70768 0.010858306 0.011630634 0.014102615 0.0068416695 -408.70768 0 64540 -408.70768 -408.70768 0.0057607394 0.0046262951 0.010749498 0.0019064248 -408.70768 0 Loop time of 0.380353 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.707672052 -408.707683727 -408.707683727 Force two-norm initial, final = 0.0578432 1.59468e-05 Force max component initial, final = 0.0415113 9.19316e-06 Final line search alpha, max atom move = 1 9.19316e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33703 | 0.33703 | 0.33703 | 0.0 | 88.61 Neigh | 0.0022829 | 0.0022829 | 0.0022829 | 0.0 | 0.60 Comm | 0.0099833 | 0.0099833 | 0.0099833 | 0.0 | 2.62 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.03068 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64540 -408.70353 -408.70353 15.735071 -29.195658 30.199756 46.201116 -408.70353 0 64600 -408.70354 -408.70354 -0.37607674 1.9719496 -0.39668294 -2.7034969 -408.70354 0 64700 -408.70354 -408.70354 1.2889689e-06 4.6404613e-05 1.5198282e-05 -5.7735988e-05 -408.70354 0 64770 -408.70354 -408.70354 -2.0444534e-06 -2.3408858e-06 -1.6091334e-06 -2.183341e-06 -408.70354 0 Loop time of 0.255282 on 1 procs for 230 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 = -408.703534228 -408.703544787 -408.703544787 Force two-norm initial, final = 0.0548088 3.41878e-09 Force max component initial, final = 0.0395126 2.00207e-09 Final line search alpha, max atom move = 1 2.00207e-09 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22642 | 0.22642 | 0.22642 | 0.0 | 88.70 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.85 Comm | 0.0066319 | 0.0066319 | 0.0066319 | 0.0 | 2.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.07 Other | | 0.01984 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64770 -408.69962 -408.69962 14.897667 -27.36844 28.319636 43.741805 -408.69962 0 64800 -408.69963 -408.69963 -1.7539625 -2.9222807 1.005525 -3.3451319 -408.69963 0 64900 -408.69963 -408.69963 0.0012647034 0.013129795 -0.014603572 0.0052678869 -408.69963 0 65000 -408.69963 -408.69963 1.5698685e-07 8.8758681e-07 2.4864943e-08 -4.414912e-07 -408.69963 0 65085 -408.69963 -408.69963 1.451778e-08 2.4099945e-08 3.6451344e-08 -1.6997951e-08 -408.69963 0 Loop time of 0.360486 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.699619105 -408.699628543 -408.699628543 Force two-norm initial, final = 0.0516748 4.11768e-11 Force max component initial, final = 0.0374098 3.11746e-11 Final line search alpha, max atom move = 1 3.11746e-11 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31979 | 0.31979 | 0.31979 | 0.0 | 88.71 Neigh | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 0.63 Comm | 0.0095518 | 0.0095518 | 0.0095518 | 0.0 | 2.65 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.08 Other | | 0.02853 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65085 -408.69594 -408.69594 14.028262 -25.522277 26.431638 41.175425 -408.69594 0 65100 -408.69594 -408.69594 9.7154113 14.855989 2.3415106 11.948734 -408.69594 0 65200 -408.69594 -408.69594 -0.12859898 -0.19818855 -0.14079218 -0.046816219 -408.69594 0 65300 -408.69594 -408.69594 -0.058140899 -0.007748685 -0.073458507 -0.093215505 -408.69594 0 65400 -408.69594 -408.69594 -0.061267441 -0.036864085 -0.15573017 0.0087919345 -408.69594 0 65500 -408.69594 -408.69594 1.8637756e-05 1.6447395e-05 1.7175114e-05 2.2290758e-05 -408.69594 0 65600 -408.69594 -408.69594 -1.8247543e-07 -1.5610676e-07 -1.8316127e-07 -2.0815827e-07 -408.69594 0 65602 -408.69594 -408.69594 5.4930337e-09 -3.6950002e-09 2.7448848e-08 -7.2747464e-09 -408.69594 0 Loop time of 0.597586 on 1 procs for 517 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 = -408.695935948 -408.695944295 -408.695944295 Force two-norm initial, final = 0.0484584 3.15988e-11 Force max component initial, final = 0.0352153 2.34756e-11 Final line search alpha, max atom move = 1 2.34756e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53085 | 0.53085 | 0.53085 | 0.0 | 88.83 Neigh | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 0.40 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 2.64 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.08 Other | | 0.04802 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65602 -408.69249 -408.69249 13.123931 -23.663336 24.526695 38.508433 -408.69249 0 65700 -408.6925 -408.6925 -0.0013663938 0.06908052 0.072777466 -0.14595717 -408.6925 0 65800 -408.6925 -408.6925 -0.0078063329 -0.011539556 -0.00617391 -0.0057055326 -408.6925 0 65900 -408.6925 -408.6925 0.00011638048 -0.00010947224 -3.0667209e-05 0.00048928089 -408.6925 0 66000 -408.6925 -408.6925 -1.1822205e-06 -1.1697855e-06 -1.2060272e-06 -1.1708488e-06 -408.6925 0 66095 -408.6925 -408.6925 1.2813637e-08 6.9229567e-09 1.1363749e-08 2.0154206e-08 -408.6925 0 Loop time of 0.569412 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.692493302 -408.692500589 -408.692500589 Force two-norm initial, final = 0.0451627 2.09184e-11 Force max component initial, final = 0.0329347 1.72369e-11 Final line search alpha, max atom move = 1 1.72369e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5062 | 0.5062 | 0.5062 | 0.0 | 88.90 Neigh | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.34 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 2.60 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.08 Other | | 0.04597 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66095 -408.6893 -408.6893 12.187533 -21.793086 22.606575 35.749109 -408.6893 0 66100 -408.6893 -408.6893 -26.712673 -36.176171 -24.819378 -19.142468 -408.6893 0 66200 -408.68931 -408.68931 -0.49041778 -0.16040175 -1.0854123 -0.22543928 -408.68931 0 66300 -408.68931 -408.68931 -0.46015046 -1.068707 -0.20655221 -0.10519213 -408.68931 0 66400 -408.68931 -408.68931 -0.2127966 0.13217563 -0.30008908 -0.47047636 -408.68931 0 66500 -408.68931 -408.68931 -0.00080373571 -0.0017441382 -0.0021931851 0.0015261162 -408.68931 0 66600 -408.68931 -408.68931 1.06767e-05 1.1362173e-05 1.2746223e-05 7.921705e-06 -408.68931 0 66700 -408.68931 -408.68931 -3.6174708e-10 1.2835104e-09 -1.6690409e-09 -6.9971072e-10 -408.68931 0 66702 -408.68931 -408.68931 -1.4620591e-08 -2.6353853e-08 -5.2364317e-09 -1.2271487e-08 -408.68931 0 Loop time of 0.713162 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.689298972 -408.689305241 -408.689305241 Force two-norm initial, final = 0.0417943 2.5407e-11 Force max component initial, final = 0.0305751 2.25402e-11 Final line search alpha, max atom move = 1 2.25402e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63287 | 0.63287 | 0.63287 | 0.0 | 88.74 Neigh | 0.0028334 | 0.0028334 | 0.0028334 | 0.0 | 0.40 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 2.61 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05814 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 66702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66702 -408.68636 -408.68636 11.221923 -19.912837 20.672897 32.905709 -408.68636 0 66800 -408.68637 -408.68637 0.055249153 0.49620615 -0.66317251 0.33271382 -408.68637 0 66900 -408.68637 -408.68637 -0.14431227 -0.14366031 0.25697251 -0.54624901 -408.68637 0 67000 -408.68637 -408.68637 -0.0069410101 0.0029344454 -0.067009527 0.043252051 -408.68637 0 67100 -408.68637 -408.68637 -0.026486945 -0.025496922 -0.032606717 -0.021357196 -408.68637 0 67200 -408.68637 -408.68637 -1.6617691e-06 2.023204e-05 -6.793772e-06 -1.8423576e-05 -408.68637 0 67300 -408.68637 -408.68637 3.1008007e-10 6.6885304e-08 -6.6568724e-09 -5.9298192e-08 -408.68637 0 67314 -408.68637 -408.68637 -2.7167292e-08 -1.103657e-08 -1.6963286e-08 -5.3502021e-08 -408.68637 0 Loop time of 0.722484 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.686360056 -408.686365359 -408.686365359 Force two-norm initial, final = 0.0383596 5.76924e-11 Force max component initial, final = 0.0281435 4.57587e-11 Final line search alpha, max atom move = 1 4.57587e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64055 | 0.64055 | 0.64055 | 0.0 | 88.66 Neigh | 0.0030003 | 0.0030003 | 0.0030003 | 0.0 | 0.42 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.63 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.05922 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 67314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67314 -408.68368 -408.68368 10.229857 -18.023898 18.727241 29.986229 -408.68368 0 67400 -408.68369 -408.68369 -0.028769535 -0.35306635 0.040629534 0.22612821 -408.68369 0 67500 -408.68369 -408.68369 0.11672041 0.10893752 0.09286554 0.14835817 -408.68369 0 67600 -408.68369 -408.68369 -0.011816608 0.0049325905 -0.040036011 -0.00034640434 -408.68369 0 67700 -408.68369 -408.68369 -2.0809474e-07 8.7670193e-07 -2.3296343e-06 8.2864813e-07 -408.68369 0 67800 -408.68369 -408.68369 2.5479175e-09 3.0070093e-09 -4.5665982e-09 9.2033413e-09 -408.68369 0 67838 -408.68369 -408.68369 5.4363503e-09 4.4442707e-09 8.6179172e-09 3.246863e-09 -408.68369 0 Loop time of 0.592829 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.683682961 -408.683687357 -408.683687357 Force two-norm initial, final = 0.0348651 1.28083e-11 Force max component initial, final = 0.0256467 7.37076e-12 Final line search alpha, max atom move = 1 7.37076e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52567 | 0.52567 | 0.52567 | 0.0 | 88.67 Neigh | 0.0035331 | 0.0035331 | 0.0035331 | 0.0 | 0.60 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 2.60 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.08 Other | | 0.04767 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 67838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67838 -408.68127 -408.68127 9.2140934 -16.127361 16.771056 26.998586 -408.68127 0 67900 -408.68128 -408.68128 -0.66816187 -0.58975333 -1.1166002 -0.29813208 -408.68128 0 68000 -408.68128 -408.68128 -0.092052307 0.18536239 -0.23161397 -0.22990533 -408.68128 0 68100 -408.68128 -408.68128 -0.044219028 0.14589313 -0.059016158 -0.21953406 -408.68128 0 68200 -408.68128 -408.68128 -0.003050208 0.0038166449 -0.0093218164 -0.0036454524 -408.68128 0 68300 -408.68128 -408.68128 -9.3250264e-06 -1.0472733e-06 -2.2337854e-05 -4.5899513e-06 -408.68128 0 68400 -408.68128 -408.68128 -7.6803377e-08 -3.468836e-09 -1.6538685e-07 -6.1554442e-08 -408.68128 0 68500 -408.68128 -408.68128 3.5934795e-08 2.8874324e-08 3.7444193e-08 4.1485869e-08 -408.68128 0 68526 -408.68128 -408.68128 9.9645887e-10 3.7728249e-09 -2.4083863e-09 1.624938e-09 -408.68128 0 Loop time of 0.827967 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 = -408.681273422 -408.681276981 -408.681276981 Force two-norm initial, final = 0.031317 4.85701e-12 Force max component initial, final = 0.0230916 3.22693e-12 Final line search alpha, max atom move = 1 3.22693e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7375 | 0.7375 | 0.7375 | 0.0 | 89.07 Neigh | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.11 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 2.59 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.06722 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25214 ave 25214 max 25214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25214 Ave neighs/atom = 217.362 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 : 68526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68526 -408.67914 -408.67914 8.1772673 -14.224376 14.80571 23.950468 -408.67914 0 68600 -408.67914 -408.67914 0.055539094 0.015515794 0.044968788 0.1061327 -408.67914 0 68700 -408.67914 -408.67914 0.003071586 0.005923111 0.011283489 -0.007991842 -408.67914 0 68739 -408.67914 -408.67914 -0.0031602705 -0.0047154639 -0.0049373764 0.0001720286 -408.67914 0 Loop time of 0.261253 on 1 procs for 213 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 = -408.67913652 -408.679139316 -408.679139316 Force two-norm initial, final = 0.0277214 9.19625e-06 Force max component initial, final = 0.0204848 4.22292e-06 Final line search alpha, max atom move = 1 4.22292e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23056 | 0.23056 | 0.23056 | 0.0 | 88.25 Neigh | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.71 Comm | 0.0069144 | 0.0069144 | 0.0069144 | 0.0 | 2.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.08 Other | | 0.02167 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68739 -408.67728 -408.67728 7.1188766 -12.320654 12.827627 20.849657 -408.67728 0 68800 -408.67728 -408.67728 1.1656312 1.3062935 1.7616644 0.42893581 -408.67728 0 68900 -408.67728 -408.67728 0.20387571 0.16906393 0.088993031 0.35357016 -408.67728 0 68985 -408.67728 -408.67728 -0.088534869 -0.057794472 0.016968768 -0.2247789 -408.67728 0 Loop time of 0.269019 on 1 procs for 246 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.677276698 -408.677278811 -408.677278811 Force two-norm initial, final = 0.0240845 0.000214445 Force max component initial, final = 0.0178328 0.000192253 Final line search alpha, max atom move = 1 0.000192253 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23955 | 0.23955 | 0.23955 | 0.0 | 89.05 Neigh | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.37 Comm | 0.0069966 | 0.0069966 | 0.0069966 | 0.0 | 2.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.08 Other | | 0.02123 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68985 -408.6757 -408.6757 5.962466 -10.460839 10.869845 17.478392 -408.6757 0 69000 -408.6757 -408.6757 -0.53945823 -0.30882403 -0.78464293 -0.52490773 -408.6757 0 69100 -408.6757 -408.6757 -0.27841088 -0.049003929 -0.80416249 0.017933782 -408.6757 0 69200 -408.6757 -408.6757 -0.21895945 -0.069691724 -0.31355317 -0.27363345 -408.6757 0 69300 -408.6757 -408.6757 -0.058290342 -0.0027490817 -0.11663802 -0.055483927 -408.6757 0 69400 -408.6757 -408.6757 0.00017779274 4.2542618e-06 0.00050467695 2.4447017e-05 -408.6757 0 69500 -408.6757 -408.6757 7.7491164e-07 3.1976544e-07 7.2961219e-07 1.2753573e-06 -408.6757 0 69567 -408.6757 -408.6757 3.2331923e-08 4.3926365e-08 2.927106e-08 2.3798343e-08 -408.6757 0 Loop time of 0.674801 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675697763 -408.675699288 -408.675699288 Force two-norm initial, final = 0.0202989 5.08077e-11 Force max component initial, final = 0.0149494 3.7571e-11 Final line search alpha, max atom move = 1 3.7571e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60107 | 0.60107 | 0.60107 | 0.0 | 89.07 Neigh | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.13 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 2.58 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.05474 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69567 -408.6744 -408.6744 4.9667543 -8.4865015 8.8678501 14.518914 -408.6744 0 69600 -408.6744 -408.6744 0.03045713 -0.074871534 0.00074819064 0.16549473 -408.6744 0 69700 -408.6744 -408.6744 0.0015605284 0.017256893 -0.020207129 0.0076318208 -408.6744 0 69800 -408.6744 -408.6744 0.003168729 0.0058967136 -0.00097385927 0.0045833327 -408.6744 0 69831 -408.6744 -408.6744 0.00078600145 -2.8281341e-05 0.0015324207 0.000853865 -408.6744 0 Loop time of 0.310983 on 1 procs for 264 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 = -408.674402928 -408.67440395 -408.67440395 Force two-norm initial, final = 0.0167096 1.94335e-06 Force max component initial, final = 0.0124182 1.3107e-06 Final line search alpha, max atom move = 1 1.3107e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27657 | 0.27657 | 0.27657 | 0.0 | 88.93 Neigh | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.30 Comm | 0.0080159 | 0.0080159 | 0.0080159 | 0.0 | 2.58 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.08 Other | | 0.02516 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69831 -408.67378 -408.67378 1.4652643 -6.6567795 2.6351738 8.4173985 -408.67378 0 69900 -408.67378 -408.67378 -0.021665761 0.2260088 0.18860408 -0.47961016 -408.67378 0 70000 -408.67378 -408.67378 0.027659667 0.022386456 0.021559139 0.039033406 -408.67378 0 70100 -408.67378 -408.67378 0.00057398348 -0.0039150947 0.0012699118 0.0043671333 -408.67378 0 70200 -408.67378 -408.67378 -1.6542637e-07 1.4484862e-05 -1.3351573e-05 -1.6295676e-06 -408.67378 0 70300 -408.67378 -408.67378 1.1569823e-08 3.4337074e-08 6.3948395e-08 -6.3576e-08 -408.67378 0 70350 -408.67378 -408.67378 -6.3337678e-10 -6.316317e-10 -1.8859705e-09 6.1747188e-10 -408.67378 0 Loop time of 0.576514 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.673779154 -408.673779625 -408.673779625 Force two-norm initial, final = 0.009858 2.65834e-12 Force max component initial, final = 0.00719952 1.6131e-12 Final line search alpha, max atom move = 1 1.6131e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51522 | 0.51522 | 0.51522 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 2.57 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.08 Other | | 0.04594 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 70350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70350 -408.67306 -408.67306 2.764409 -4.6432335 4.8768228 8.0596377 -408.67306 0 70400 -408.67306 -408.67306 0.16934806 0.11431409 -0.3421198 0.73584989 -408.67306 0 70500 -408.67306 -408.67306 0.014122889 0.034229361 -0.014545716 0.022685023 -408.67306 0 70511 -408.67306 -408.67306 -0.034170864 -0.04457193 -0.045737982 -0.012202681 -408.67306 0 Loop time of 0.201224 on 1 procs for 161 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 = -408.673061021 -408.673061334 -408.673061334 Force two-norm initial, final = 0.00923085 5.58399e-05 Force max component initial, final = 0.00689353 3.91204e-05 Final line search alpha, max atom move = 1 3.91204e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17887 | 0.17887 | 0.17887 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052505 | 0.0052505 | 0.0052505 | 0.0 | 2.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.09 Other | | 0.01688 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 70511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70511 -408.67264 -408.67264 1.5948156 -4.5771492 2.8265146 6.5350814 -408.67264 0 70520 -408.67264 -408.67264 2.2344541 1.9278005 3.0060161 1.7695457 -408.67264 0 Loop time of 0.022717 on 1 procs for 9 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.672636263 -408.672636342 -408.672636342 Force two-norm initial, final = 0.00733671 0.00345076 Force max component initial, final = 0.00558957 0.00257109 Final line search alpha, max atom move = 0.000976562 2.51083e-06 Iterations, force evaluations = 9 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020401 | 0.020401 | 0.020401 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.001702 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 70520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70520 -408.67232 -408.67232 3.9201826 1.4665411 3.8813756 6.4126312 -408.67232 0 70600 -408.67232 -408.67232 -0.028252639 -0.11296747 -0.026022085 0.054231641 -408.67232 0 70700 -408.67232 -408.67232 -0.0043603326 -0.0067687592 -0.0034664614 -0.0028457772 -408.67232 0 70800 -408.67232 -408.67232 -0.00039164941 8.6901057e-05 -0.0013662506 0.00010440136 -408.67232 0 70807 -408.67232 -408.67232 6.0368283e-05 -5.1398282e-05 3.4274859e-05 0.00019822827 -408.67232 0 Loop time of 0.330001 on 1 procs for 287 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 = -408.672317227 -408.672317417 -408.672317417 Force two-norm initial, final = 0.00661943 2.25312e-07 Force max component initial, final = 0.00548483 1.69548e-07 Final line search alpha, max atom move = 1 1.69548e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29421 | 0.29421 | 0.29421 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085564 | 0.0085564 | 0.0085564 | 0.0 | 2.59 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.08 Other | | 0.0269 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 70807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70807 -408.67287 -408.67287 -3.0408726 0.3009064 -1.1050677 -8.3184566 -408.67287 0 70900 -408.67287 -408.67287 0.028559596 0.001470135 0.069145847 0.015062805 -408.67287 0 71000 -408.67287 -408.67287 0.011183469 0.0069200835 -0.0081991434 0.034829466 -408.67287 0 71100 -408.67287 -408.67287 0.0010528132 0.00033165451 0.00087768775 0.0019490972 -408.67287 0 71200 -408.67287 -408.67287 6.0460548e-06 5.9107657e-06 6.0963947e-06 6.1310039e-06 -408.67287 0 71300 -408.67287 -408.67287 9.1466566e-09 6.7135985e-09 1.0611805e-08 1.0114566e-08 -408.67287 0 71344 -408.67287 -408.67287 4.1573791e-09 2.6097335e-09 2.5020982e-09 7.3603055e-09 -408.67287 0 Loop time of 0.622339 on 1 procs for 537 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 = -408.67286713 -408.672867246 -408.672867246 Force two-norm initial, final = 0.00722237 7.666e-12 Force max component initial, final = 0.00711494 6.29542e-12 Final line search alpha, max atom move = 1 6.29542e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55459 | 0.55459 | 0.55459 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016239 | 0.016239 | 0.016239 | 0.0 | 2.61 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.05088 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 71344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71344 -408.67314 -408.67314 -0.58818967 5.1300791 -3.1098856 -3.7847625 -408.67314 0 71400 -408.67314 -408.67314 -0.1651365 -0.19507933 -0.09937797 -0.20095221 -408.67314 0 71419 -408.67314 -408.67314 0.011779528 0.019994383 -0.039540417 0.054884617 -408.67314 0 Loop time of 0.0878811 on 1 procs for 75 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.673138535 -408.673138638 -408.673138638 Force two-norm initial, final = 0.00619818 6.76218e-05 Force max component initial, final = 0.00438785 4.69438e-05 Final line search alpha, max atom move = 1 4.69438e-05 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078359 | 0.078359 | 0.078359 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 2.60 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.08 Other | | 0.007151 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 71419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71419 -408.67351 -408.67351 -0.49524086 4.9738395 -0.90605973 -5.5535024 -408.67351 0 71500 -408.67351 -408.67351 -0.14122223 -0.16635812 -0.29867433 0.041365765 -408.67351 0 71600 -408.67351 -408.67351 -0.068394131 -0.11439682 -0.089201843 -0.0015837318 -408.67351 0 71700 -408.67351 -408.67351 -0.042099431 0.012220118 -0.071166834 -0.067351576 -408.67351 0 71750 -408.67351 -408.67351 -0.012693892 -0.027779674 -0.013174513 0.0028725099 -408.67351 0 Loop time of 0.369384 on 1 procs for 331 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 = -408.673509761 -408.673510002 -408.673510002 Force two-norm initial, final = 0.00674208 3.494e-05 Force max component initial, final = 0.00475 2.37603e-05 Final line search alpha, max atom move = 1 2.37603e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32988 | 0.32988 | 0.32988 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095799 | 0.0095799 | 0.0095799 | 0.0 | 2.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.08 Other | | 0.02958 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 71750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71750 -408.67455 -408.67455 -4.0295986 6.7553636 -7.117892 -11.726267 -408.67455 0 71800 -408.67456 -408.67456 -0.19510771 0.73071504 -1.0676293 -0.24840884 -408.67456 0 71900 -408.67456 -408.67456 -0.039724114 -0.4331105 0.14748697 0.16645118 -408.67456 0 72000 -408.67456 -408.67456 -0.0094312415 0.011987745 -0.0022837876 -0.037997682 -408.67456 0 72081 -408.67456 -408.67456 0.0015223971 0.0040319897 0.0040219445 -0.0034867428 -408.67456 0 Loop time of 0.385233 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.674554809 -408.674555474 -408.674555474 Force two-norm initial, final = 0.0134374 6.06958e-06 Force max component initial, final = 0.0100297 3.4486e-06 Final line search alpha, max atom move = 1 3.4486e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34248 | 0.34248 | 0.34248 | 0.0 | 88.90 Neigh | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.26 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 2.65 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.08 Other | | 0.03116 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72081 -408.67589 -408.67589 -5.1067252 8.7007568 -9.0840556 -14.936877 -408.67589 0 72100 -408.67589 -408.67589 0.2855711 3.4067057 -1.6901115 -0.85988095 -408.67589 0 72200 -408.67589 -408.67589 0.33448903 0.16817213 0.050886729 0.78440822 -408.67589 0 72300 -408.67589 -408.67589 0.00012981538 -0.0015873788 0.00067641727 0.0013004077 -408.67589 0 72400 -408.67589 -408.67589 -0.00021335734 -0.00043597206 3.4857338e-05 -0.0002389573 -408.67589 0 72500 -408.67589 -408.67589 1.6368747e-08 -7.7627852e-08 2.5387381e-08 1.0134671e-07 -408.67589 0 72542 -408.67589 -408.67589 -1.2572909e-08 -2.7134189e-08 -9.3589694e-09 -1.2255672e-09 -408.67589 0 Loop time of 0.53921 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675886401 -408.675887478 -408.675887478 Force two-norm initial, final = 0.0171609 2.48712e-11 Force max component initial, final = 0.0127757 2.3208e-11 Final line search alpha, max atom move = 1 2.3208e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47846 | 0.47846 | 0.47846 | 0.0 | 88.73 Neigh | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.46 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 2.59 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.04378 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72542 -408.6775 -408.6775 -6.1879841 10.606178 -11.065821 -18.10431 -408.6775 0 72600 -408.6775 -408.6775 -1.0903244 -0.67533837 -1.995707 -0.59992771 -408.6775 0 72700 -408.6775 -408.6775 -0.045072124 -0.12363763 0.053398593 -0.064977338 -408.6775 0 72800 -408.6775 -408.6775 0.0031697025 0.0034460433 0.0006742287 0.0053888356 -408.6775 0 72858 -408.6775 -408.6775 0.00025862904 0.00046285183 8.0198458e-06 0.00030501545 -408.6775 0 Loop time of 0.361055 on 1 procs for 316 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.677501757 -408.677503346 -408.677503346 Force two-norm initial, final = 0.020846 4.89165e-07 Force max component initial, final = 0.0154848 3.95877e-07 Final line search alpha, max atom move = 1 3.95877e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32055 | 0.32055 | 0.32055 | 0.0 | 88.78 Neigh | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.52 Comm | 0.0093575 | 0.0093575 | 0.0093575 | 0.0 | 2.59 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.08 Other | | 0.02894 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72858 -408.6794 -408.6794 -7.2534169 12.511129 -13.0369 -21.23448 -408.6794 0 72900 -408.6794 -408.6794 2.3697654 1.1237245 3.7327933 2.2527784 -408.6794 0 73000 -408.6794 -408.6794 -0.86471672 -0.86443691 -0.70486623 -1.024847 -408.6794 0 73100 -408.6794 -408.6794 -0.0042933231 -0.017741996 0.019631773 -0.014769746 -408.6794 0 73200 -408.6794 -408.6794 0.0073493963 0.0050209244 -0.00028236108 0.017309626 -408.6794 0 73300 -408.6794 -408.6794 -6.8845094e-09 -2.6198297e-08 1.5722411e-08 -1.0177642e-08 -408.6794 0 73365 -408.6794 -408.6794 -4.5614757e-09 -1.4027178e-08 4.0253028e-09 -3.6825513e-09 -408.6794 0 Loop time of 0.595599 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.679397612 -408.679399804 -408.679399804 Force two-norm initial, final = 0.0245009 1.73763e-11 Force max component initial, final = 0.018162 1.19973e-11 Final line search alpha, max atom move = 1 1.19973e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52859 | 0.52859 | 0.52859 | 0.0 | 88.75 Neigh | 0.0024276 | 0.0024276 | 0.0024276 | 0.0 | 0.41 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 2.61 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.09 Other | | 0.04845 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73365 -408.68157 -408.68157 -8.3027001 14.409382 -15.000048 -24.317434 -408.68157 0 73400 -408.68157 -408.68157 -2.4156993 -2.8469592 -0.98336476 -3.4167741 -408.68157 0 73500 -408.68157 -408.68157 -0.064371748 -0.074138677 -0.076300541 -0.042676025 -408.68157 0 73574 -408.68157 -408.68157 -0.00064287995 -0.00036070015 -0.00077436047 -0.00079357923 -408.68157 0 Loop time of 0.228681 on 1 procs for 209 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.681570083 -408.681572964 -408.681572964 Force two-norm initial, final = 0.0281176 1.00961e-06 Force max component initial, final = 0.0207987 6.78753e-07 Final line search alpha, max atom move = 1 6.78753e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20259 | 0.20259 | 0.20259 | 0.0 | 88.59 Neigh | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.82 Comm | 0.0059311 | 0.0059311 | 0.0059311 | 0.0 | 2.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.08 Other | | 0.01807 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73574 -408.68401 -408.68401 -9.3331993 16.301009 -16.954902 -27.345705 -408.68401 0 73600 -408.68402 -408.68402 2.8317764 5.0627178 4.5107065 -1.0780952 -408.68402 0 73700 -408.68402 -408.68402 -0.036205474 -0.078000003 0.0068587244 -0.037475143 -408.68402 0 73800 -408.68402 -408.68402 -3.1545704e-05 -6.7779351e-05 -1.5097668e-05 -1.1760094e-05 -408.68402 0 73900 -408.68402 -408.68402 -2.0528911e-05 -3.2793121e-05 -5.0913162e-05 2.2119549e-05 -408.68402 0 74000 -408.68402 -408.68402 3.37129e-08 3.8116709e-08 3.4088213e-08 2.8933777e-08 -408.68402 0 74066 -408.68402 -408.68402 1.2119574e-09 1.2920146e-09 -5.2158817e-09 7.5597393e-09 -408.68402 0 Loop time of 0.595739 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.684014655 -408.684018306 -408.684018306 Force two-norm initial, final = 0.0316909 8.25657e-12 Force max component initial, final = 0.0233887 6.46585e-12 Final line search alpha, max atom move = 1 6.46585e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52702 | 0.52702 | 0.52702 | 0.0 | 88.47 Neigh | 0.0033498 | 0.0033498 | 0.0033498 | 0.0 | 0.56 Comm | 0.015711 | 0.015711 | 0.015711 | 0.0 | 2.64 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.08 Other | | 0.04908 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25230 ave 25230 max 25230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25230 Ave neighs/atom = 217.5 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 : 74066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74066 -408.68673 -408.68673 -10.340593 18.185678 -18.897777 -30.309679 -408.68673 0 74100 -408.68673 -408.68673 -0.16584525 0.32263345 -0.41034917 -0.40982003 -408.68673 0 74200 -408.68673 -408.68673 -0.010865825 -0.0070062882 -0.011350458 -0.014240728 -408.68673 0 74300 -408.68673 -408.68673 -8.774192e-05 -9.7522868e-05 -0.00020073666 3.5033764e-05 -408.68673 0 74400 -408.68673 -408.68673 2.2207916e-07 -6.1203215e-07 -9.840052e-08 1.3766701e-06 -408.68673 0 74472 -408.68673 -408.68673 -2.8323978e-09 -4.0761396e-09 -2.742229e-09 -1.6788247e-09 -408.68673 0 Loop time of 0.519594 on 1 procs for 406 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.686726176 -408.686730672 -408.686730672 Force two-norm initial, final = 0.0352129 5.55965e-12 Force max component initial, final = 0.0259236 3.4862e-12 Final line search alpha, max atom move = 1 3.4862e-12 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45943 | 0.45943 | 0.45943 | 0.0 | 88.42 Neigh | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 0.37 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 2.67 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.08 Other | | 0.0439 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74472 -408.6897 -408.6897 -11.324173 20.061287 -20.829688 -33.204118 -408.6897 0 74500 -408.6897 -408.6897 1.205146 1.0278902 0.66205745 1.9254905 -408.6897 0 74600 -408.6897 -408.6897 -0.010781029 -0.011222705 -0.011394139 -0.009726244 -408.6897 0 74700 -408.6897 -408.6897 -2.341645e-05 -1.5022571e-05 -3.1752766e-05 -2.3474013e-05 -408.6897 0 74780 -408.6897 -408.6897 1.6047966e-08 1.6479124e-08 1.6834909e-08 1.4829865e-08 -408.6897 0 Loop time of 0.386751 on 1 procs for 308 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 = -408.689698836 -408.689704242 -408.689704242 Force two-norm initial, final = 0.0386795 3.389e-11 Force max component initial, final = 0.0283989 1.43986e-11 Final line search alpha, max atom move = 1 1.43986e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33985 | 0.33985 | 0.33985 | 0.0 | 87.87 Neigh | 0.0037258 | 0.0037258 | 0.0037258 | 0.0 | 0.96 Comm | 0.010349 | 0.010349 | 0.010349 | 0.0 | 2.68 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.08 Other | | 0.03245 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74780 -408.69293 -408.69293 -12.280638 21.927097 -22.748517 -36.020494 -408.69293 0 74800 -408.69293 -408.69293 -1.2621596 4.4152843 -10.395242 2.1934788 -408.69293 0 74900 -408.69293 -408.69293 0.18315783 0.34501222 0.14687371 0.057587567 -408.69293 0 75000 -408.69293 -408.69293 0.06175736 -6.4318752e-05 0.092863901 0.092472498 -408.69293 0 75100 -408.69293 -408.69293 0.018637662 0.039665883 0.007644362 0.0086027416 -408.69293 0 75155 -408.69293 -408.69293 6.8241018e-06 -0.001558153 0.0014047658 0.00017385949 -408.69293 0 Loop time of 0.490441 on 1 procs for 375 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 = -408.692926151 -408.692932527 -408.692932527 Force two-norm initial, final = 0.042084 1.91252e-06 Force max component initial, final = 0.0308074 1.33261e-06 Final line search alpha, max atom move = 1 1.33261e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43089 | 0.43089 | 0.43089 | 0.0 | 87.86 Neigh | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 0.87 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 2.66 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.08 Other | | 0.04172 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75155 -408.6964 -408.6964 -13.207223 23.780379 -24.651306 -38.750743 -408.6964 0 75200 -408.69641 -408.69641 1.3968427 2.388343 0.49713477 1.3050501 -408.69641 0 75300 -408.69641 -408.69641 -0.052594896 0.16334792 -0.086322872 -0.23480974 -408.69641 0 75400 -408.69641 -408.69641 -0.0095488074 0.018355921 0.019505774 -0.066508117 -408.69641 0 75500 -408.69641 -408.69641 -0.0032438543 0.01621145 0.0025746415 -0.028517655 -408.69641 0 75600 -408.69641 -408.69641 -1.3865913e-06 -1.8370558e-06 -2.1698619e-06 -1.5285624e-07 -408.69641 0 75644 -408.69641 -408.69641 -1.9036247e-08 -2.0482699e-08 1.2877428e-08 -4.950347e-08 -408.69641 0 Loop time of 0.625892 on 1 procs for 489 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.696400943 -408.696408339 -408.696408339 Force two-norm initial, final = 0.045419 4.72108e-11 Force max component initial, final = 0.0331422 4.23391e-11 Final line search alpha, max atom move = 1 4.23391e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55117 | 0.55117 | 0.55117 | 0.0 | 88.06 Neigh | 0.0051181 | 0.0051181 | 0.0051181 | 0.0 | 0.82 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 2.66 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.05233 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 75644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75644 -408.70012 -408.70012 -14.101272 25.624508 -26.540814 -41.387509 -408.70012 0 75700 -408.70012 -408.70012 -0.71012802 1.9554372 -1.5748723 -2.5109491 -408.70012 0 75800 -408.70012 -408.70012 0.12700244 0.34948538 -0.11160112 0.14312305 -408.70012 0 75900 -408.70012 -408.70012 0.050495871 0.17998128 0.059176294 -0.087669964 -408.70012 0 76000 -408.70012 -408.70012 -0.00081638478 0.14850159 0.08050083 -0.23145157 -408.70012 0 76100 -408.70012 -408.70012 1.6422984e-07 6.6045027e-08 5.3034273e-07 -1.0369824e-07 -408.70012 0 76169 -408.70012 -408.70012 -8.9108293e-09 -2.4060069e-08 -2.3441825e-08 2.0769406e-08 -408.70012 0 Loop time of 0.661994 on 1 procs for 525 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.700115325 -408.700123781 -408.700123781 Force two-norm initial, final = 0.048682 6.08452e-11 Force max component initial, final = 0.035397 2.05769e-11 Final line search alpha, max atom move = 1 2.05769e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58475 | 0.58475 | 0.58475 | 0.0 | 88.33 Neigh | 0.0033972 | 0.0033972 | 0.0033972 | 0.0 | 0.51 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 2.65 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05562 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76169 -408.70406 -408.70406 -14.959914 27.4535 -28.411154 -43.922088 -408.70406 0 76200 -408.70407 -408.70407 0.87199375 0.067743625 8.8200027 -6.2717651 -408.70407 0 76300 -408.70407 -408.70407 0.47775068 1.2104981 -1.166181 1.3889349 -408.70407 0 76400 -408.70407 -408.70407 0.059204952 0.084638854 -0.086595467 0.17957147 -408.70407 0 76500 -408.70407 -408.70407 0.0076298129 0.00093921211 -0.00013091583 0.022081143 -408.70407 0 76597 -408.70407 -408.70407 -1.7866964e-07 3.7718419e-06 -3.3127466e-06 -9.9510431e-07 -408.70407 0 Loop time of 0.533338 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.704060676 -408.704070222 -408.704070222 Force two-norm initial, final = 0.0518629 1.08106e-08 Force max component initial, final = 0.0375643 3.22575e-09 Final line search alpha, max atom move = 1 3.22575e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46937 | 0.46937 | 0.46937 | 0.0 | 88.01 Neigh | 0.0049062 | 0.0049062 | 0.0049062 | 0.0 | 0.92 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 2.66 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.08 Other | | 0.04433 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 76597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76597 -408.70823 -408.70823 -15.780344 29.267382 -30.262032 -46.346383 -408.70823 0 76600 -408.70823 -408.70823 6.2663793 -11.780322 20.591418 9.9880416 -408.70823 0 76700 -408.70824 -408.70824 0.91708841 3.2384782 -1.0373357 0.55012269 -408.70824 0 76800 -408.70824 -408.70824 0.045513655 0.13620869 -0.020260363 0.02059264 -408.70824 0 76900 -408.70824 -408.70824 0.011610377 0.0081871501 0.04331774 -0.016673761 -408.70824 0 77000 -408.70824 -408.70824 -1.460074e-07 1.5147012e-06 -5.4682403e-06 3.5155169e-06 -408.70824 0 77009 -408.70824 -408.70824 4.5833895e-07 1.1316554e-05 1.2092509e-05 -2.2034047e-05 -408.70824 0 Loop time of 0.531768 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 = -408.708227621 -408.708238278 -408.708238278 Force two-norm initial, final = 0.0549564 2.57534e-08 Force max component initial, final = 0.0396372 1.88446e-08 Final line search alpha, max atom move = 1 1.88446e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46694 | 0.46694 | 0.46694 | 0.0 | 87.81 Neigh | 0.0050921 | 0.0050921 | 0.0050921 | 0.0 | 0.96 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 2.71 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.08 Other | | 0.04481 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 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 : 77009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77009 -408.71261 -408.71261 -16.559536 31.064638 -32.09152 -48.651727 -408.71261 0 77100 -408.71262 -408.71262 0.55940074 1.2731348 1.1103579 -0.70529045 -408.71262 0 77200 -408.71262 -408.71262 0.42929314 0.93937761 -0.39728753 0.74578935 -408.71262 0 77300 -408.71262 -408.71262 0.23867754 -0.016778552 0.42799079 0.30482037 -408.71262 0 77400 -408.71262 -408.71262 0.004616996 0.0021899653 0.00097487323 0.010686149 -408.71262 0 77500 -408.71262 -408.71262 0.002047786 0.0010730482 0.0068667102 -0.0017964006 -408.71262 0 77511 -408.71262 -408.71262 -0.0014263334 -0.001898866 -0.0023358083 -4.4325859e-05 -408.71262 0 Loop time of 0.590305 on 1 procs for 502 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 = -408.71260601 -408.712617785 -408.712617785 Force two-norm initial, final = 0.0579559 3.45814e-06 Force max component initial, final = 0.0416084 1.99766e-06 Final line search alpha, max atom move = 1 1.99766e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52276 | 0.52276 | 0.52276 | 0.0 | 88.56 Neigh | 0.0038614 | 0.0038614 | 0.0038614 | 0.0 | 0.65 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 2.63 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.08 Other | | 0.04758 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 77511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77511 -408.71718 -408.71718 -17.295959 32.841635 -33.90007 -50.829442 -408.71718 0 77600 -408.7172 -408.7172 -0.71874596 -0.60771723 -0.80390768 -0.74461297 -408.7172 0 77700 -408.7172 -408.7172 -0.47131692 -0.38664042 -0.45392625 -0.57338409 -408.7172 0 77800 -408.7172 -408.7172 -0.13300491 -0.19977647 -0.11184224 -0.087396017 -408.7172 0 77900 -408.7172 -408.7172 0.018444078 0.0072324441 -0.012797672 0.060897461 -408.7172 0 78000 -408.7172 -408.7172 4.5237509e-05 -0.00025660962 7.0441337e-05 0.00032188081 -408.7172 0 78100 -408.7172 -408.7172 5.9637966e-07 6.0373317e-06 2.3696941e-06 -6.6178868e-06 -408.7172 0 78200 -408.7172 -408.7172 1.7218295e-08 1.615871e-08 2.1987637e-08 1.3508538e-08 -408.7172 0 78275 -408.7172 -408.7172 1.3792716e-08 2.1215126e-08 6.1415896e-09 1.4021432e-08 -408.7172 0 Loop time of 0.881344 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.717184894 -408.717197784 -408.717197784 Force two-norm initial, final = 0.0608547 2.24257e-11 Force max component initial, final = 0.0434702 1.81428e-11 Final line search alpha, max atom move = 1 1.81428e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78321 | 0.78321 | 0.78321 | 0.0 | 88.87 Neigh | 0.0032768 | 0.0032768 | 0.0032768 | 0.0 | 0.37 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 2.61 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.08 Other | | 0.071 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 78275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78275 -408.72195 -408.72195 -17.982411 34.602321 -35.678684 -52.870869 -408.72195 0 78300 -408.72196 -408.72196 3.5532096 9.5167139 3.1080163 -1.9651015 -408.72196 0 78400 -408.72197 -408.72197 -0.31349921 0.006893592 -0.4160715 -0.53131971 -408.72197 0 78500 -408.72197 -408.72197 0.0001606017 -0.0041971142 0.00068822933 0.00399069 -408.72197 0 78600 -408.72197 -408.72197 0.00046596882 0.00057557672 0.0005357714 0.00028655835 -408.72197 0 78698 -408.72197 -408.72197 -3.339514e-10 3.350728e-09 -5.3816189e-09 1.0290367e-09 -408.72197 0 Loop time of 0.490074 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.721952504 -408.721966493 -408.721966493 Force two-norm initial, final = 0.063646 7.65128e-12 Force max component initial, final = 0.0452155 4.60241e-12 Final line search alpha, max atom move = 1 4.60241e-12 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43381 | 0.43381 | 0.43381 | 0.0 | 88.52 Neigh | 0.0038922 | 0.0038922 | 0.0038922 | 0.0 | 0.79 Comm | 0.012732 | 0.012732 | 0.012732 | 0.0 | 2.60 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.08 Other | | 0.03917 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 78698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78698 -408.72709 -408.72709 -19.8249 33.081582 -37.427262 -55.129021 -408.72709 0 78700 -408.72709 -408.72709 -6.5507248 -9.5634599 -10.239682 0.15096739 -408.72709 0 78800 -408.7271 -408.7271 0.012218398 0.05793543 0.028842046 -0.050122281 -408.7271 0 78900 -408.7271 -408.7271 4.7324201e-06 2.4204199e-05 -1.8176914e-05 8.1699752e-06 -408.7271 0 79000 -408.7271 -408.7271 1.5138467e-07 1.2033471e-07 1.5896592e-07 1.7485338e-07 -408.7271 0 79048 -408.7271 -408.7271 1.0276458e-08 1.5235297e-08 5.9353236e-09 9.6587535e-09 -408.7271 0 Loop time of 0.415021 on 1 procs for 350 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.72708894 -408.727104114 -408.727104114 Force two-norm initial, final = 0.065309 2.04949e-11 Force max component initial, final = 0.0471461 1.30286e-11 Final line search alpha, max atom move = 1 1.30286e-11 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36062 | 0.36062 | 0.36062 | 0.0 | 86.89 Neigh | 0.0098383 | 0.0098383 | 0.0098383 | 0.0 | 2.37 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 2.70 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03295 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 79048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79048 -408.7322 -408.7322 -19.243939 37.948873 -39.157223 -56.523467 -408.7322 0 79100 -408.73222 -408.73222 0.28756076 0.36798403 0.24388174 0.25081652 -408.73222 0 79200 -408.73222 -408.73222 -0.031836502 0.06533956 -0.20058405 0.039734983 -408.73222 0 79300 -408.73222 -408.73222 -0.01660676 -0.054581795 0.037637992 -0.032876476 -408.73222 0 79400 -408.73222 -408.73222 -0.0032879068 -0.00099811714 0.012706243 -0.021571846 -408.73222 0 79500 -408.73222 -408.73222 -3.8517336e-07 -1.6114005e-06 -2.6154877e-06 3.0713681e-06 -408.73222 0 79555 -408.73222 -408.73222 -6.2228187e-09 -2.8646688e-08 -1.8163551e-08 2.8141783e-08 -408.73222 0 Loop time of 0.583643 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.732202154 -408.732218246 -408.732218246 Force two-norm initial, final = 0.0688479 4.16193e-11 Force max component initial, final = 0.0483378 2.4497e-11 Final line search alpha, max atom move = 1 2.4497e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51329 | 0.51329 | 0.51329 | 0.0 | 87.95 Neigh | 0.008374 | 0.008374 | 0.008374 | 0.0 | 1.43 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 2.65 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.08 Other | | 0.04597 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 79555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79555 -408.73746 -408.73746 -19.772304 39.634174 -40.848997 -58.10209 -408.73746 0 79600 -408.73748 -408.73748 -1.5049948 -2.2075751 -1.3001864 -1.0072228 -408.73748 0 79700 -408.73748 -408.73748 -0.0092802591 0.030432163 -0.18141322 0.12314028 -408.73748 0 79800 -408.73748 -408.73748 0.23159191 0.24532176 0.29440496 0.155049 -408.73748 0 79900 -408.73748 -408.73748 -0.026079637 -0.029215975 -0.0037221506 -0.045300785 -408.73748 0 80000 -408.73748 -408.73748 -5.226681e-06 -2.1031094e-07 -1.1116698e-05 -4.3530339e-06 -408.73748 0 80063 -408.73748 -408.73748 -1.6646086e-08 3.9723762e-08 1.3956996e-08 -1.0361902e-07 -408.73748 0 Loop time of 0.627387 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.737463764 -408.737480831 -408.737480831 Force two-norm initial, final = 0.0712755 9.82147e-11 Force max component initial, final = 0.0496871 8.8613e-11 Final line search alpha, max atom move = 1 8.8613e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55301 | 0.55301 | 0.55301 | 0.0 | 88.15 Neigh | 0.0052826 | 0.0052826 | 0.0052826 | 0.0 | 0.84 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 2.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.05172 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 80063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80063 -408.74286 -408.74286 -20.241963 41.28845 -42.506151 -59.508188 -408.74286 0 80100 -408.74288 -408.74288 0.68300612 -2.2462641 -1.0300162 5.3252987 -408.74288 0 80200 -408.74288 -408.74288 -0.82131525 -1.126786 -0.065143812 -1.2720159 -408.74288 0 80300 -408.74288 -408.74288 -0.70164417 -0.40906337 -1.1571248 -0.53874437 -408.74288 0 80400 -408.74288 -408.74288 -0.10349023 -0.43156525 0.038955237 0.08213932 -408.74288 0 80500 -408.74288 -408.74288 0.0047432999 0.0057006768 0.0052146407 0.0033145823 -408.74288 0 80600 -408.74288 -408.74288 -3.9045835e-05 -7.1303535e-05 -6.622021e-05 2.0386241e-05 -408.74288 0 80700 -408.74288 -408.74288 3.4601722e-07 1.2237542e-06 1.4525951e-06 -1.6382977e-06 -408.74288 0 80800 -408.74288 -408.74288 -2.6526038e-09 -1.9655087e-09 -3.7629475e-09 -2.2293554e-09 -408.74288 0 80809 -408.74288 -408.74288 -1.7143215e-09 2.240407e-11 -1.809405e-09 -3.3559634e-09 -408.74288 0 Loop time of 0.935509 on 1 procs for 746 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 = -408.742858621 -408.742876595 -408.742876595 Force two-norm initial, final = 0.0735676 4.96088e-12 Force max component initial, final = 0.0508888 2.86991e-12 Final line search alpha, max atom move = 1 2.86991e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81878 | 0.81878 | 0.81878 | 0.0 | 87.52 Neigh | 0.0096416 | 0.0096416 | 0.0096416 | 0.0 | 1.03 Comm | 0.02842 | 0.02842 | 0.02842 | 0.0 | 3.04 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.09 Other | | 0.07769 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 80809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80809 -408.74837 -408.74837 -20.648992 42.911347 -44.126139 -60.732185 -408.74837 0 80900 -408.74839 -408.74839 -0.1803466 -0.81351206 0.43749145 -0.16501918 -408.74839 0 80977 -408.74839 -408.74839 -0.00066514525 -0.016613886 0.018897597 -0.0042791471 -408.74839 0 Loop time of 0.194203 on 1 procs for 168 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 = -408.748370542 -408.748389342 -408.748389342 Force two-norm initial, final = 0.0757182 3.03514e-05 Force max component initial, final = 0.0519347 1.61603e-05 Final line search alpha, max atom move = 1 1.61603e-05 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16736 | 0.16736 | 0.16736 | 0.0 | 86.18 Neigh | 0.0064111 | 0.0064111 | 0.0064111 | 0.0 | 3.30 Comm | 0.0053031 | 0.0053031 | 0.0053031 | 0.0 | 2.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.08 Other | | 0.01496 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 80977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80977 -408.75398 -408.75398 -20.990764 44.483704 -45.687275 -61.768719 -408.75398 0 81000 -408.754 -408.754 4.0921526 -0.79339831 7.5736428 5.4962134 -408.754 0 81100 -408.754 -408.754 0.75491227 1.5099493 0.16570093 0.58908656 -408.754 0 81200 -408.754 -408.754 -0.022612659 -0.042937485 0.0077784781 -0.032678971 -408.754 0 81300 -408.754 -408.754 0.00010649964 0.00071366034 -0.00051644881 0.00012228741 -408.754 0 81400 -408.754 -408.754 5.2868515e-08 5.698743e-08 3.7798694e-08 6.3819421e-08 -408.754 0 81500 -408.754 -408.754 -6.5616553e-09 -3.2821181e-09 -9.7673579e-09 -6.63549e-09 -408.754 0 81545 -408.754 -408.754 -4.4493261e-09 -2.6175858e-09 -7.8527102e-09 -2.8776825e-09 -408.754 0 Loop time of 0.673405 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.753982417 -408.754001941 -408.754001941 Force two-norm initial, final = 0.0777096 7.5657e-12 Force max component initial, final = 0.0528203 6.71515e-12 Final line search alpha, max atom move = 1 6.71515e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5948 | 0.5948 | 0.5948 | 0.0 | 88.33 Neigh | 0.0057764 | 0.0057764 | 0.0057764 | 0.0 | 0.86 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 2.64 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.08 Other | | 0.05437 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 11 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 : 81545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81545 -408.75968 -408.75968 -21.26204 46.052357 -47.24321 -62.595266 -408.75968 0 81600 -408.7597 -408.7597 1.1406507 -6.2844502 3.4070217 6.2993806 -408.7597 0 81700 -408.7597 -408.7597 0.00090145013 0.001604382 0.00088669827 0.00021327015 -408.7597 0 81800 -408.7597 -408.7597 -1.7701117e-06 -2.5223707e-06 4.4001195e-06 -7.1880839e-06 -408.7597 0 81900 -408.7597 -408.7597 8.4696103e-09 2.8287581e-09 2.6514572e-08 -3.9344992e-09 -408.7597 0 81912 -408.7597 -408.7597 -1.6494996e-10 -1.6547788e-09 -4.8037231e-09 5.963652e-09 -408.7597 0 Loop time of 0.454637 on 1 procs for 367 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.759676152 -408.759696312 -408.759696312 Force two-norm initial, final = 0.0795677 7.08185e-12 Force max component initial, final = 0.0535262 5.09969e-12 Final line search alpha, max atom move = 1 5.09969e-12 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40018 | 0.40018 | 0.40018 | 0.0 | 88.02 Neigh | 0.0043728 | 0.0043728 | 0.0043728 | 0.0 | 0.96 Comm | 0.0121 | 0.0121 | 0.0121 | 0.0 | 2.66 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03755 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 81912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81912 -408.76543 -408.76543 -21.461717 47.564679 -48.734461 -63.215369 -408.76543 0 82000 -408.76545 -408.76545 2.8767508 2.0047128 3.8731192 2.7524203 -408.76545 0 82100 -408.76545 -408.76545 1.27177 1.0837346 1.2519258 1.4796495 -408.76545 0 82200 -408.76545 -408.76545 0.12267805 0.11999396 0.015498088 0.23254211 -408.76545 0 82300 -408.76545 -408.76545 0.092407457 0.077192659 0.094663664 0.10536605 -408.76545 0 82344 -408.76545 -408.76545 0.0012083425 0.00093702902 0.0014574534 0.0012305451 -408.76545 0 Loop time of 0.50979 on 1 procs for 432 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 = -408.765432748 -408.765453419 -408.765453419 Force two-norm initial, final = 0.0812539 1.85799e-06 Force max component initial, final = 0.0540556 1.24629e-06 Final line search alpha, max atom move = 1 1.24629e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45101 | 0.45101 | 0.45101 | 0.0 | 88.47 Neigh | 0.0036633 | 0.0036633 | 0.0036633 | 0.0 | 0.72 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 2.65 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.08 Other | | 0.04112 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 82344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82344 -408.77123 -408.77123 -21.584721 49.035042 -50.175269 -63.613937 -408.77123 0 82400 -408.77125 -408.77125 -0.82364759 -1.8995408 -0.042383692 -0.52901824 -408.77125 0 82500 -408.77125 -408.77125 -0.053648263 0.051551169 -0.09739036 -0.1151056 -408.77125 0 82600 -408.77125 -408.77125 0.017928818 -0.030118217 0.16761022 -0.083705552 -408.77125 0 82700 -408.77125 -408.77125 -0.010753894 -0.14083133 -0.16158079 0.27015043 -408.77125 0 82800 -408.77125 -408.77125 -7.8129945e-05 -4.3348546e-05 -0.00012063328 -7.0408005e-05 -408.77125 0 82900 -408.77125 -408.77125 6.5084228e-08 2.6999422e-08 1.1183499e-07 5.6418273e-08 -408.77125 0 82994 -408.77125 -408.77125 -4.0019618e-09 -1.8035413e-08 7.6097194e-11 5.95343e-09 -408.77125 0 Loop time of 0.757066 on 1 procs for 650 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 = -408.771232212 -408.771253265 -408.771253265 Force two-norm initial, final = 0.0827719 1.6385e-11 Force max component initial, final = 0.0543956 1.5421e-11 Final line search alpha, max atom move = 1 1.5421e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67116 | 0.67116 | 0.67116 | 0.0 | 88.65 Neigh | 0.0038936 | 0.0038936 | 0.0038936 | 0.0 | 0.51 Comm | 0.020397 | 0.020397 | 0.020397 | 0.0 | 2.69 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.08 Other | | 0.06094 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 82994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82994 -408.77705 -408.77705 -21.631512 50.457324 -51.566767 -63.785093 -408.77705 0 83000 -408.77707 -408.77707 17.252732 22.19784 1.7695523 27.790802 -408.77707 0 83100 -408.77707 -408.77707 0.04559447 -0.42590984 0.22005406 0.34263919 -408.77707 0 83200 -408.77707 -408.77707 0.0073517279 0.011428998 0.0039234966 0.0067026894 -408.77707 0 83300 -408.77707 -408.77707 2.8233605e-05 0.00011200182 -0.00014714143 0.00011984043 -408.77707 0 83400 -408.77707 -408.77707 5.2459919e-06 5.1295672e-06 5.5367006e-06 5.0717077e-06 -408.77707 0 83500 -408.77707 -408.77707 6.335454e-10 -7.8938193e-11 1.6243774e-09 3.5519695e-10 -408.77707 0 83505 -408.77707 -408.77707 -2.2302252e-09 -2.9824969e-09 -1.2191148e-09 -2.4890638e-09 -408.77707 0 Loop time of 0.608021 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.777053597 -408.777074896 -408.777074896 Force two-norm initial, final = 0.0841189 4.33961e-12 Force max component initial, final = 0.0545411 2.5501e-12 Final line search alpha, max atom move = 1 2.5501e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53654 | 0.53654 | 0.53654 | 0.0 | 88.24 Neigh | 0.0053267 | 0.0053267 | 0.0053267 | 0.0 | 0.88 Comm | 0.016118 | 0.016118 | 0.016118 | 0.0 | 2.65 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.04948 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 83505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83505 -408.78288 -408.78288 -21.595473 51.830997 -52.901341 -63.716074 -408.78288 0 83600 -408.7829 -408.7829 0.047395392 0.26496386 -0.3167766 0.19399891 -408.7829 0 83700 -408.7829 -408.7829 -0.0023130633 0.085088548 -0.059192636 -0.032835101 -408.7829 0 83800 -408.7829 -408.7829 -0.0030464912 0.0073593516 -0.022745241 0.0062464155 -408.7829 0 83888 -408.7829 -408.7829 -3.2569608e-05 -0.0010560674 -7.2705014e-05 0.0010310635 -408.7829 0 Loop time of 0.462195 on 1 procs for 383 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 = -408.782875006 -408.782896405 -408.782896405 Force two-norm initial, final = 0.0852871 1.5782e-06 Force max component initial, final = 0.0544812 9.02945e-07 Final line search alpha, max atom move = 1 9.02945e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40818 | 0.40818 | 0.40818 | 0.0 | 88.31 Neigh | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 0.74 Comm | 0.012282 | 0.012282 | 0.012282 | 0.0 | 2.66 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.08 Other | | 0.03792 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 83888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83888 -408.78867 -408.78867 -21.474792 53.150467 -54.17704 -63.397805 -408.78867 0 83900 -408.78869 -408.78869 4.8901579 13.347367 -15.204317 16.527424 -408.78869 0 84000 -408.78869 -408.78869 -0.007688504 0.016222555 -0.015418044 -0.023870023 -408.78869 0 84061 -408.78869 -408.78869 0.0032889046 0.0063822948 0.001079319 0.0024050999 -408.78869 0 Loop time of 0.215786 on 1 procs for 173 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.788673603 -408.788694949 -408.788694949 Force two-norm initial, final = 0.0862718 9.7479e-06 Force max component initial, final = 0.0542082 5.45681e-06 Final line search alpha, max atom move = 1 5.45681e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18851 | 0.18851 | 0.18851 | 0.0 | 87.36 Neigh | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 1.77 Comm | 0.0057325 | 0.0057325 | 0.0057325 | 0.0 | 2.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.08 Other | | 0.01754 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 84061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84061 -408.79443 -408.79443 -21.263278 54.421697 -55.389265 -62.822266 -408.79443 0 84100 -408.79445 -408.79445 0.4544415 0.8836617 0.39681774 0.082845066 -408.79445 0 84200 -408.79445 -408.79445 -0.19524167 -0.3976626 0.0021725967 -0.19023501 -408.79445 0 84300 -408.79445 -408.79445 -0.30484126 -0.62537118 -0.53341547 0.24426288 -408.79445 0 84400 -408.79445 -408.79445 -0.048135261 0.02529757 -0.1116287 -0.058074653 -408.79445 0 84500 -408.79445 -408.79445 -3.8151188e-06 -8.2399334e-09 5.6682533e-05 -6.8119649e-05 -408.79445 0 84600 -408.79445 -408.79445 -3.0637699e-08 -3.3204254e-07 4.2651797e-08 1.9747765e-07 -408.79445 0 84688 -408.79445 -408.79445 1.5738808e-09 -1.1704577e-09 2.5769654e-09 3.3151348e-09 -408.79445 0 Loop time of 0.750557 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.794425637 -408.794446767 -408.794446767 Force two-norm initial, final = 0.0870734 5.088e-12 Force max component initial, final = 0.0537152 2.8346e-12 Final line search alpha, max atom move = 1 2.8346e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66347 | 0.66347 | 0.66347 | 0.0 | 88.40 Neigh | 0.0052669 | 0.0052669 | 0.0052669 | 0.0 | 0.70 Comm | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.66 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.06111 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84688 -408.80011 -408.80011 -20.967932 55.618334 -56.537494 -61.984635 -408.80011 0 84700 -408.80012 -408.80012 28.744868 16.114375 29.226975 40.893253 -408.80012 0 84800 -408.80013 -408.80013 -0.8160472 -2.5361448 -0.25808308 0.34608625 -408.80013 0 84900 -408.80013 -408.80013 0.22105985 0.3394406 -0.082205523 0.40594449 -408.80013 0 85000 -408.80013 -408.80013 0.083123327 0.30254749 0.074727684 -0.12790519 -408.80013 0 85100 -408.80013 -408.80013 -2.049451e-06 -2.005556e-05 -6.950532e-05 8.3412527e-05 -408.80013 0 85200 -408.80013 -408.80013 -1.1551333e-08 -8.120631e-08 5.0753995e-08 -4.2016823e-09 -408.80013 0 85252 -408.80013 -408.80013 1.0309795e-09 1.6615286e-09 1.3355153e-09 9.5894457e-11 -408.80013 0 Loop time of 0.661454 on 1 procs for 564 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 = -408.800106438 -408.800127209 -408.800127209 Force two-norm initial, final = 0.0876824 3.09247e-12 Force max component initial, final = 0.0529981 1.42055e-12 Final line search alpha, max atom move = 1 1.42055e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5839 | 0.5839 | 0.5839 | 0.0 | 88.27 Neigh | 0.0061159 | 0.0061159 | 0.0061159 | 0.0 | 0.92 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 2.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.08 Other | | 0.05316 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85252 -408.80569 -408.80569 -20.576349 56.756908 -57.615128 -60.870828 -408.80569 0 85300 -408.80571 -408.80571 -0.90896341 2.4543378 -4.0697768 -1.1114512 -408.80571 0 85400 -408.80571 -408.80571 -0.11159 -0.23397741 0.1685646 -0.26935721 -408.80571 0 85500 -408.80571 -408.80571 -0.00038029444 -0.0012566523 0.0002582372 -0.00014246822 -408.80571 0 85586 -408.80571 -408.80571 2.1736722e-05 6.8389415e-05 -0.00025535162 0.00025217237 -408.80571 0 Loop time of 0.390956 on 1 procs for 334 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 = -408.805690532 -408.805710777 -408.805710777 Force two-norm initial, final = 0.0881015 3.153e-07 Force max component initial, final = 0.052045 2.18332e-07 Final line search alpha, max atom move = 1 2.18332e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34205 | 0.34205 | 0.34205 | 0.0 | 87.49 Neigh | 0.0072329 | 0.0072329 | 0.0072329 | 0.0 | 1.85 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 2.69 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.09 Other | | 0.03073 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 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 : 85586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85586 -408.81115 -408.81115 -20.089416 57.827076 -58.619907 -59.475417 -408.81115 0 85600 -408.81117 -408.81117 -2.5588723 9.6085466 -3.3312771 -13.953886 -408.81117 0 85700 -408.81117 -408.81117 0.4319756 -0.54940382 0.0076577881 1.8376728 -408.81117 0 85800 -408.81117 -408.81117 -0.81606497 -1.1224327 -0.97513529 -0.35062689 -408.81117 0 85900 -408.81117 -408.81117 -0.055699898 0.073671177 0.041686853 -0.28245772 -408.81117 0 86000 -408.81117 -408.81117 0.006790204 0.011673843 0.014406117 -0.0057093476 -408.81117 0 86100 -408.81117 -408.81117 3.9566934e-05 1.3382108e-06 2.0331165e-05 9.7031426e-05 -408.81117 0 86200 -408.81117 -408.81117 5.5669349e-08 2.4880619e-07 -1.9115942e-07 1.0936127e-07 -408.81117 0 86211 -408.81117 -408.81117 -2.2659874e-07 -1.9083369e-07 -2.3537816e-07 -2.5358435e-07 -408.81117 0 Loop time of 0.790198 on 1 procs for 625 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.811151607 -408.811171169 -408.811171169 Force two-norm initial, final = 0.0883293 8.9201e-10 Force max component initial, final = 0.0508512 2.16817e-10 Final line search alpha, max atom move = 1 2.16817e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69652 | 0.69652 | 0.69652 | 0.0 | 88.15 Neigh | 0.0048494 | 0.0048494 | 0.0048494 | 0.0 | 0.61 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 2.75 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.08 Other | | 0.06632 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86211 -408.81646 -408.81646 -19.504964 58.82452 -59.547367 -57.792045 -408.81646 0 86300 -408.81648 -408.81648 -1.5588901 0.86107574 -3.6804983 -1.8572479 -408.81648 0 86400 -408.81648 -408.81648 -0.97096741 -0.45405782 -0.97915166 -1.4796928 -408.81648 0 86500 -408.81648 -408.81648 -0.2783599 -0.44086623 -0.18319129 -0.21102218 -408.81648 0 86600 -408.81648 -408.81648 -0.0029728568 -0.01420466 -0.0055015681 0.010787657 -408.81648 0 86700 -408.81648 -408.81648 -4.9072213e-05 -4.3565834e-05 -4.9613057e-05 -5.4037748e-05 -408.81648 0 86800 -408.81648 -408.81648 -1.3738021e-07 -9.6324013e-08 -1.4544859e-07 -1.7036802e-07 -408.81648 0 86856 -408.81648 -408.81648 -2.7124336e-08 -1.9882945e-08 -3.3061753e-08 -2.8428311e-08 -408.81648 0 Loop time of 0.794651 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.816462611 -408.81648134 -408.81648134 Force two-norm initial, final = 0.0883665 4.10295e-11 Force max component initial, final = 0.0509119 2.82679e-11 Final line search alpha, max atom move = 1 2.82679e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70116 | 0.70116 | 0.70116 | 0.0 | 88.24 Neigh | 0.0050523 | 0.0050523 | 0.0050523 | 0.0 | 0.64 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.66 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.08 Other | | 0.06649 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86856 -408.8216 -408.8216 -18.820855 59.745318 -60.394589 -55.813295 -408.8216 0 86900 -408.82161 -408.82161 0.2711187 -0.48839958 4.6700481 -3.3682924 -408.82161 0 87000 -408.82161 -408.82161 0.0007426306 -0.0024422951 -6.3707633e-05 0.0047338946 -408.82161 0 87100 -408.82161 -408.82161 2.1244356e-06 5.4485498e-06 1.7743926e-06 -8.4963561e-07 -408.82161 0 87179 -408.82161 -408.82161 -4.4312444e-09 2.937428e-08 -6.1329776e-09 -3.6535035e-08 -408.82161 0 Loop time of 0.446158 on 1 procs for 323 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 = -408.821595813 -408.821613567 -408.821613567 Force two-norm initial, final = 0.0882159 4.90433e-11 Force max component initial, final = 0.0516356 3.12368e-11 Final line search alpha, max atom move = 1 3.12368e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38797 | 0.38797 | 0.38797 | 0.0 | 86.96 Neigh | 0.0068371 | 0.0068371 | 0.0068371 | 0.0 | 1.53 Comm | 0.012199 | 0.012199 | 0.012199 | 0.0 | 2.73 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.08 Other | | 0.03872 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 87179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87179 -408.82652 -408.82652 -18.035371 60.585389 -61.157796 -53.533707 -408.82652 0 87200 -408.82654 -408.82654 -0.58534648 2.1390102 -1.7907814 -2.1042682 -408.82654 0 87300 -408.82654 -408.82654 -0.2279047 -0.24841401 -0.079804881 -0.3554952 -408.82654 0 87400 -408.82654 -408.82654 -0.0055716403 0.0038797848 -0.03159942 0.011004715 -408.82654 0 87444 -408.82654 -408.82654 -0.037099522 -0.064403077 -0.015873601 -0.031021889 -408.82654 0 Loop time of 0.343241 on 1 procs for 265 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 = -408.826522886 -408.826539536 -408.826539536 Force two-norm initial, final = 0.0878825 6.47653e-05 Force max component initial, final = 0.0522874 5.50581e-05 Final line search alpha, max atom move = 1 5.50581e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30301 | 0.30301 | 0.30301 | 0.0 | 88.28 Neigh | 0.002826 | 0.002826 | 0.002826 | 0.0 | 0.82 Comm | 0.0090537 | 0.0090537 | 0.0090537 | 0.0 | 2.64 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.02801 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87444 -408.83122 -408.83122 -17.187489 61.273904 -61.852793 -50.983579 -408.83122 0 87500 -408.83123 -408.83123 -0.17989207 -2.9913292 3.9479771 -1.4963241 -408.83123 0 87600 -408.83123 -408.83123 -0.43320222 -0.7598124 -0.31931927 -0.220475 -408.83123 0 87700 -408.83123 -408.83123 0.34946791 0.3299118 0.45319621 0.26529572 -408.83123 0 87800 -408.83123 -408.83123 -0.011906752 0.084759153 -0.021841914 -0.098637495 -408.83123 0 87864 -408.83123 -408.83123 -3.8658156e-05 -3.8941614e-05 -5.255557e-05 -2.4477284e-05 -408.83123 0 Loop time of 0.515202 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.831215023 -408.831230428 -408.831230428 Force two-norm initial, final = 0.0873636 6.58994e-08 Force max component initial, final = 0.0528809 4.49337e-08 Final line search alpha, max atom move = 1 4.49337e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45664 | 0.45664 | 0.45664 | 0.0 | 88.63 Neigh | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.37 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 2.62 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.08 Other | | 0.04266 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 87864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87864 -408.83527 -408.83527 -13.78878 63.996836 -60.08364 -45.279536 -408.83527 0 87900 -408.83528 -408.83528 -1.936702 -3.3572243 -3.4878874 1.0350057 -408.83528 0 88000 -408.83528 -408.83528 0.15421675 0.27156703 -0.012559217 0.20364245 -408.83528 0 88100 -408.83528 -408.83528 1.9986373e-05 0.00017609923 0.0016108867 -0.0017270268 -408.83528 0 88200 -408.83528 -408.83528 5.870084e-06 -1.8626326e-05 -5.8705366e-06 4.2107115e-05 -408.83528 0 88286 -408.83528 -408.83528 1.278409e-08 9.3254602e-09 5.0570411e-09 2.3969769e-08 -408.83528 0 Loop time of 0.515685 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.835265085 -408.835278549 -408.835278549 Force two-norm initial, final = 0.0854198 2.83004e-11 Force max component initial, final = 0.0547132 2.04929e-11 Final line search alpha, max atom move = 1 2.04929e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 88.56 Neigh | 0.0023153 | 0.0023153 | 0.0023153 | 0.0 | 0.45 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 2.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.09 Other | | 0.04263 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 88286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88286 -408.83941 -408.83941 -15.0985 62.54681 -62.945698 -44.896612 -408.83941 0 88300 -408.83942 -408.83942 0.20958167 -1.2471581 2.3346961 -0.45879307 -408.83942 0 88400 -408.83942 -408.83942 0.85677865 2.0581453 -0.057856137 0.57004683 -408.83942 0 88500 -408.83942 -408.83942 0.010625901 0.098368938 0.025881271 -0.092372505 -408.83942 0 88600 -408.83942 -408.83942 -0.02909971 -0.033986732 -0.0031817548 -0.050130642 -408.83942 0 88678 -408.83942 -408.83942 -5.2541013e-06 -0.00011417184 0.00019938404 -0.00010097451 -408.83942 0 Loop time of 0.504399 on 1 procs for 392 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 = -408.839405063 -408.83941782 -408.83941782 Force two-norm initial, final = 0.0858944 2.31822e-07 Force max component initial, final = 0.053814 1.70465e-07 Final line search alpha, max atom move = 1 1.70465e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44123 | 0.44123 | 0.44123 | 0.0 | 87.48 Neigh | 0.0065427 | 0.0065427 | 0.0065427 | 0.0 | 1.30 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 2.69 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.08 Other | | 0.04254 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 88678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88678 -408.84361 -408.84361 -16.315182 59.666728 -64.396351 -44.215923 -408.84361 0 88700 -408.84362 -408.84362 0.21816758 0.91633144 0.18956314 -0.45139184 -408.84362 0 88800 -408.84362 -408.84362 -0.012201872 -0.07780569 0.077633176 -0.036433104 -408.84362 0 88900 -408.84362 -408.84362 0.011825979 0.019493167 0.006292868 0.0096919028 -408.84362 0 89000 -408.84362 -408.84362 -0.00092283672 -0.0013480073 -0.0010031366 -0.00041736627 -408.84362 0 89100 -408.84362 -408.84362 2.6170328e-08 -2.9619844e-07 3.4387563e-07 3.0833798e-08 -408.84362 0 89139 -408.84362 -408.84362 1.9092345e-10 -7.20691e-09 -2.0008731e-09 9.7805534e-09 -408.84362 0 Loop time of 0.561991 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.8436087 -408.843620541 -408.843620541 Force two-norm initial, final = 0.0848158 1.43574e-11 Force max component initial, final = 0.0550536 8.36166e-12 Final line search alpha, max atom move = 1 8.36166e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49863 | 0.49863 | 0.49863 | 0.0 | 88.72 Neigh | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.17 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.65 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.08 Other | | 0.04696 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 89139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89139 -408.8467 -408.8467 -10.260264 67.455589 -61.312275 -36.924107 -408.8467 0 89200 -408.84671 -408.84671 -0.057768717 0.014831667 0.060003485 -0.2481413 -408.84671 0 89300 -408.84671 -408.84671 0.011676644 0.030777066 0.0036617754 0.0005910897 -408.84671 0 89400 -408.84671 -408.84671 1.2924505e-05 -0.0001571156 -0.00028175493 0.00047764405 -408.84671 0 89500 -408.84671 -408.84671 -1.1511966e-06 2.0663148e-07 4.7779122e-07 -4.1380125e-06 -408.84671 0 89586 -408.84671 -408.84671 -8.8593487e-08 -5.9387806e-08 -8.2274126e-08 -1.2411853e-07 -408.84671 0 Loop time of 0.557064 on 1 procs for 447 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 = -408.846702149 -408.846711916 -408.846711916 Force two-norm initial, final = 0.0846775 1.44467e-10 Force max component initial, final = 0.0576684 1.06111e-10 Final line search alpha, max atom move = 1 1.06111e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49371 | 0.49371 | 0.49371 | 0.0 | 88.63 Neigh | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.17 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 2.61 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.08 Other | | 0.04728 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 89586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89586 -408.8498 -408.8498 -11.297768 63.518908 -63.922291 -33.48992 -408.8498 0 89600 -408.84981 -408.84981 7.8761559 3.5491641 11.735597 8.3437068 -408.84981 0 89700 -408.84981 -408.84981 -0.091753077 -0.19690645 -0.10988937 0.031536592 -408.84981 0 89800 -408.84981 -408.84981 -0.0093395917 0.0069014233 -0.0052671429 -0.029653055 -408.84981 0 89900 -408.84981 -408.84981 0.0014112184 0.0024038368 0.0010869801 0.00074283839 -408.84981 0 90000 -408.84981 -408.84981 8.5124169e-09 -6.7536688e-08 1.001215e-07 -7.0475602e-09 -408.84981 0 90015 -408.84981 -408.84981 -2.8374905e-09 4.3165328e-09 -7.22236e-09 -5.6066443e-09 -408.84981 0 Loop time of 0.541094 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.84980359 -408.84981211 -408.84981211 Force two-norm initial, final = 0.082692 9.96352e-12 Force max component initial, final = 0.0546473 6.17467e-12 Final line search alpha, max atom move = 1 6.17467e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47874 | 0.47874 | 0.47874 | 0.0 | 88.48 Neigh | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.27 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 2.65 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04593 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 90015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90015 -408.85249 -408.85249 -9.7855459 63.684049 -64.007772 -29.032915 -408.85249 0 90100 -408.8525 -408.8525 0.7967684 2.2264689 1.3744552 -1.2106188 -408.8525 0 90200 -408.8525 -408.8525 0.045340398 0.083196449 0.032974911 0.019849833 -408.8525 0 90300 -408.8525 -408.8525 0.0033774918 0.0036084733 0.00047157348 0.0060524286 -408.8525 0 90400 -408.8525 -408.8525 -1.190203e-05 -9.7318431e-06 -1.581058e-05 -1.0163669e-05 -408.8525 0 90492 -408.8525 -408.8525 1.7384795e-08 1.0545484e-08 2.4985819e-08 1.6623081e-08 -408.8525 0 Loop time of 0.581748 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.852493296 -408.852500475 -408.852500475 Force two-norm initial, final = 0.0814674 2.74525e-11 Force max component initial, final = 0.0547199 2.13612e-11 Final line search alpha, max atom move = 1 2.13612e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51599 | 0.51599 | 0.51599 | 0.0 | 88.70 Neigh | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.17 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 2.63 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.04886 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 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 : 90492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90492 -408.85474 -408.85474 -8.1726012 63.738641 -63.986742 -24.269702 -408.85474 0 90500 -408.85475 -408.85475 0.28589262 -0.46653896 0.15552209 1.1686947 -408.85475 0 90600 -408.85475 -408.85475 -0.090865977 -0.14435178 -0.077506843 -0.050739304 -408.85475 0 90629 -408.85475 -408.85475 0.0041152687 0.0042689694 0.0037698007 0.004307036 -408.85475 0 Loop time of 0.155958 on 1 procs for 137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.85474238 -408.854748325 -408.854748325 Force two-norm initial, final = 0.0802222 7.1261e-06 Force max component initial, final = 0.0547016 3.68206e-06 Final line search alpha, max atom move = 1 3.68206e-06 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13803 | 0.13803 | 0.13803 | 0.0 | 88.50 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.60 Comm | 0.0041316 | 0.0041316 | 0.0041316 | 0.0 | 2.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.08 Other | | 0.01269 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 90629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90629 -408.85652 -408.85652 -6.4571737 63.684238 -63.853844 -19.201915 -408.85652 0 90700 -408.85653 -408.85653 0.04896254 0.020390639 0.095411643 0.031085337 -408.85653 0 90800 -408.85653 -408.85653 5.4379061e-07 7.7985137e-07 2.9303666e-07 5.5848381e-07 -408.85653 0 90864 -408.85653 -408.85653 -1.6358192e-08 -6.0520188e-08 9.4954748e-09 1.9501387e-09 -408.85653 0 Loop time of 0.296402 on 1 procs for 235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.856522784 -408.856527648 -408.856527648 Force two-norm initial, final = 0.0789982 5.27862e-11 Force max component initial, final = 0.0545877 5.17345e-11 Final line search alpha, max atom move = 1 5.17345e-11 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26198 | 0.26198 | 0.26198 | 0.0 | 88.39 Neigh | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.32 Comm | 0.0078604 | 0.0078604 | 0.0078604 | 0.0 | 2.65 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.10 Other | | 0.02525 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 90864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90864 -408.85781 -408.85781 -4.6545563 63.505987 -63.619639 -13.850017 -408.85781 0 90900 -408.85781 -408.85781 1.0198364 0.8554599 1.1594098 1.0446393 -408.85781 0 91000 -408.85781 -408.85781 0.0043624877 0.0045711634 0.0032254874 0.0052908124 -408.85781 0 91100 -408.85781 -408.85781 0.00015299577 0.00015913474 0.0001816089 0.00011824369 -408.85781 0 91200 -408.85781 -408.85781 4.6835481e-06 4.4202132e-06 3.3632131e-06 6.2672178e-06 -408.85781 0 91300 -408.85781 -408.85781 5.2400109e-09 -3.8993596e-09 3.1272408e-08 -1.1653016e-08 -408.85781 0 91302 -408.85781 -408.85781 8.4903447e-09 8.9170861e-09 1.5168997e-09 1.5037048e-08 -408.85781 0 Loop time of 0.575226 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.857807328 -408.857811303 -408.857811303 Force two-norm initial, final = 0.0778449 1.96878e-11 Force max component initial, final = 0.0543872 1.28549e-11 Final line search alpha, max atom move = 1 1.28549e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50782 | 0.50782 | 0.50782 | 0.0 | 88.28 Neigh | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.25 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 2.68 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.04993 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 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 : 91302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91302 -408.85857 -408.85857 -2.7558304 63.214634 -63.271798 -8.2103274 -408.85857 0 91400 -408.85857 -408.85857 0.001397323 -0.0042870874 0.006814022 0.0016650343 -408.85857 0 91500 -408.85857 -408.85857 2.5707121e-06 3.2696892e-06 1.4349472e-05 -9.9070252e-06 -408.85857 0 91600 -408.85857 -408.85857 -2.2699361e-09 -1.7070592e-09 1.7407536e-09 -6.8435025e-09 -408.85857 0 91633 -408.85857 -408.85857 -5.2761247e-09 -7.9174494e-09 -4.0267258e-09 -3.8841989e-09 -408.85857 0 Loop time of 0.408184 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.858569877 -408.858573211 -408.858573211 Force two-norm initial, final = 0.0768139 9.81321e-12 Force max component initial, final = 0.0540896 6.76805e-12 Final line search alpha, max atom move = 1 6.76805e-12 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36198 | 0.36198 | 0.36198 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 2.65 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.08 Other | | 0.03497 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 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 : 91633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91633 -408.85879 -408.85879 -0.76949796 62.804503 -62.814309 -2.298688 -408.85879 0 91700 -408.85879 -408.85879 7.1879911e-05 -0.00028281249 0.00037463564 0.00012381659 -408.85879 0 91735 -408.85879 -408.85879 -5.6479214e-05 -5.0252844e-05 -5.6767852e-05 -6.2416947e-05 -408.85879 0 Loop time of 0.135331 on 1 procs for 102 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 = -408.858785573 -408.858788559 -408.858788559 Force two-norm initial, final = 0.0759632 1.00083e-07 Force max component initial, final = 0.0536984 5.33588e-08 Final line search alpha, max atom move = 1 5.33588e-08 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11952 | 0.11952 | 0.11952 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036349 | 0.0036349 | 0.0036349 | 0.0 | 2.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.10 Other | | 0.01201 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:45 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 0 0) to (4.42712 2.556 121.044) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90283 5.112 6.26089 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.72008 -407.72008 3761.597 -674.89396 -674.89396 12634.579 -407.72008 0 100 -408.32052 -408.32052 -58.461775 -144.82973 -112.86813 82.31254 -408.32052 0 200 -408.32631 -408.32631 164.09084 222.98832 235.82811 33.456085 -408.32631 0 300 -408.32786 -408.32786 48.877259 14.002488 86.249859 46.379429 -408.32786 0 400 -408.32805 -408.32805 -57.719694 -38.405903 -63.110311 -71.64287 -408.32805 0 469 -408.51573 -408.51573 -163.3545 -723.02444 -407.28511 640.24605 -408.51573 0 Loop time of 0.789564 on 1 procs for 469 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -407.720077965 -408.515725829 -408.515725829 Force two-norm initial, final = 11.9066 1.11618 Force max component initial, final = 10.8013 0.620026 Final line search alpha, max atom move = 7.6906e-09 4.76837e-09 Iterations, force evaluations = 469 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52997 | 0.52997 | 0.52997 | 0.0 | 67.12 Neigh | 0.17551 | 0.17551 | 0.17551 | 0.0 | 22.23 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 3.64 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05524 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 293 Dangerous builds = 174 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -407.56366 -407.56366 3252.3733 1437.8326 -3376.1342 11695.422 -407.56366 0 500 -408.16641 -408.16641 1188.7752 -864.24953 898.1161 3532.4589 -408.16641 0 600 -408.81102 -408.81102 44.6592 215.26338 238.02576 -319.31154 -408.81102 0 700 -408.84594 -408.84594 -109.72215 -118.02805 -85.28738 -125.85102 -408.84594 0 800 -408.85132 -408.85132 -201.39537 -271.95663 -386.18966 53.960177 -408.85132 0 900 -408.85226 -408.85226 -72.569394 -33.628978 -102.02409 -82.055116 -408.85226 0 1000 -408.85255 -408.85255 -12.324286 -4.3109835 -21.548824 -11.113052 -408.85255 0 1100 -408.85272 -408.85272 -39.330333 -38.228792 -54.923413 -24.838794 -408.85272 0 1200 -408.85278 -408.85278 -19.653076 -91.624546 -3.4156228 36.080942 -408.85278 0 1300 -408.8528 -408.8528 -3.1106401 -6.9422619 -2.4058751 0.016216669 -408.8528 0 1400 -408.85282 -408.85282 0.96829511 1.0812478 0.32743964 1.4961979 -408.85282 0 1500 -408.85283 -408.85283 2.0059554 1.7832169 4.6718802 -0.43723107 -408.85283 0 1600 -408.85283 -408.85283 -0.54374231 -0.42693284 -0.6737557 -0.53053838 -408.85283 0 1700 -408.85283 -408.85283 -0.1741434 -0.39943884 0.10373973 -0.2267311 -408.85283 0 1800 -408.85283 -408.85283 -0.38279534 -1.8986877 0.42889888 0.32140285 -408.85283 0 1900 -408.85283 -408.85283 -0.64181353 -4.0593951 -1.1804146 3.3143692 -408.85283 0 2000 -408.85283 -408.85283 -0.027268391 -0.19602198 0.093061546 0.021155263 -408.85283 0 2100 -408.85283 -408.85283 0.016959818 0.49464182 -0.25068136 -0.19308101 -408.85283 0 2200 -408.85283 -408.85283 0.13708333 0.004867263 -0.044010797 0.45039353 -408.85283 0 2300 -408.85283 -408.85283 -0.00057336148 0.012656668 0.0043404406 -0.018717194 -408.85283 0 2400 -408.85283 -408.85283 0.093821262 0.10965416 0.1289932 0.042816424 -408.85283 0 2500 -408.85283 -408.85283 0.12203388 0.12639461 0.14127225 0.098434764 -408.85283 0 2576 -408.85283 -408.85283 -0.019276971 -0.025559397 -0.034603427 0.0023319102 -408.85283 0 Loop time of 2.77864 on 1 procs for 2107 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 = -407.563657055 -408.852831225 -408.852831225 Force two-norm initial, final = 11.2895 3.72122e-05 Force max component initial, final = 10.0101 2.96492e-05 Final line search alpha, max atom move = 1 2.96492e-05 Iterations, force evaluations = 2107 4212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2442 | 2.2442 | 2.2442 | 0.0 | 80.77 Neigh | 0.22319 | 0.22319 | 0.22319 | 0.0 | 8.03 Comm | 0.085053 | 0.085053 | 0.085053 | 0.0 | 3.06 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2257 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 390 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576 -408.64578 -408.64578 753.94959 -2219.7505 2245.7221 2235.8772 -408.64578 0 2600 -408.66821 -408.66821 -27.568727 -30.654861 -83.04188 30.99056 -408.66821 0 2700 -408.67035 -408.67035 -8.1720827 -16.288902 -3.1728626 -5.0544832 -408.67035 0 2800 -408.67039 -408.67039 -2.5355695 -2.6241059 -0.31808994 -4.6645126 -408.67039 0 2900 -408.67039 -408.67039 0.20163793 1.6591009 0.48254936 -1.5367365 -408.67039 0 3000 -408.67039 -408.67039 -0.022201813 0.27878589 -0.11143029 -0.23396104 -408.67039 0 3100 -408.67039 -408.67039 -0.00014189093 0.0029895441 -0.0033067927 -0.00010842423 -408.67039 0 3200 -408.67039 -408.67039 -1.854116e-06 5.3138937e-08 -4.4255115e-06 -1.1899755e-06 -408.67039 0 3300 -408.67039 -408.67039 -2.5955479e-08 -4.0994079e-08 -3.7392025e-08 5.1966776e-10 -408.67039 0 3329 -408.67039 -408.67039 2.8333806e-08 2.7335132e-08 2.7973183e-08 2.9693102e-08 -408.67039 0 Loop time of 0.997258 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.645783466 -408.670391833 -408.670391833 Force two-norm initial, final = 3.3653 5.29896e-11 Force max component initial, final = 1.91985 2.53719e-11 Final line search alpha, max atom move = 1 2.53719e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83414 | 0.83414 | 0.83414 | 0.0 | 83.64 Neigh | 0.053936 | 0.053936 | 0.053936 | 0.0 | 5.41 Comm | 0.028551 | 0.028551 | 0.028551 | 0.0 | 2.86 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.08 Other | | 0.07965 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3329 -408.6703 -408.6703 0.41117689 -0.60969284 0.80432685 1.0388967 -408.6703 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 3329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3329 -408.6703 -408.6703 0.41117689 -0.60969284 0.80432685 1.0388967 -408.6703 0 3400 -408.6703 -408.6703 -0.011670763 -0.011946193 -0.017406729 -0.0056593655 -408.6703 0 3500 -408.6703 -408.6703 -6.1100111e-06 -3.5140662e-06 -4.6652669e-06 -1.01507e-05 -408.6703 0 3600 -408.6703 -408.6703 -1.8683364e-08 9.7931564e-08 3.9946522e-08 -1.9392818e-07 -408.6703 0 3678 -408.6703 -408.6703 3.0762204e-09 -9.2697746e-10 -4.7992506e-10 1.0635564e-08 -408.6703 0 Loop time of 0.409996 on 1 procs for 349 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 = -408.67029698 -408.670296987 -408.670296987 Force two-norm initial, final = 0.00127798 1.28067e-11 Force max component initial, final = 0.000888592 9.09684e-12 Final line search alpha, max atom move = 1 9.09684e-12 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36481 | 0.36481 | 0.36481 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010842 | 0.010842 | 0.010842 | 0.0 | 2.64 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.08 Other | | 0.03393 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3678 -408.67028 -408.67028 0.13277877 -0.1291336 0.30552804 0.22194186 -408.67028 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 3678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3678 -408.67028 -408.67028 0.13277877 -0.1291336 0.30552804 0.22194186 -408.67028 0 3700 -408.67028 -408.67028 -6.1511284e-05 0.0076445488 -0.0060600385 -0.0017690441 -408.67028 0 3774 -408.67028 -408.67028 1.9015124e-05 2.8557549e-05 1.6741178e-05 1.1746644e-05 -408.67028 0 Loop time of 0.119194 on 1 procs for 96 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 = -408.670275006 -408.670275007 -408.670275007 Force two-norm initial, final = 0.000354793 5.69302e-08 Force max component initial, final = 0.000261325 2.44259e-08 Final line search alpha, max atom move = 1 2.44259e-08 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10605 | 0.10605 | 0.10605 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 2.60 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.09 Other | | 0.009924 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3774 -408.67033 -408.67033 -0.145656 0.35141042 -0.19325246 -0.59512598 -408.67033 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 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 : 3774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3774 -408.67033 -408.67033 -0.145656 0.35141042 -0.19325246 -0.59512598 -408.67033 0 3796 -408.67033 -408.67033 0.00097716024 -0.0025824035 -0.00092306258 0.0064369468 -408.67033 0 Loop time of 0.0326309 on 1 procs for 22 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 = -408.670325909 -408.67032591 -408.67032591 Force two-norm initial, final = 0.000625819 1.32077e-05 Force max component initial, final = 0.000509025 5.50567e-06 Final line search alpha, max atom move = 1 5.50567e-06 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028715 | 0.028715 | 0.028715 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.003001 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3796 -408.67029 -408.67029 0.10862175 -0.23834648 0.15806745 0.40614428 -408.67029 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 3796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3796 -408.67029 -408.67029 0.10862175 -0.23834648 0.15806745 0.40614428 -408.67029 0 3800 -408.67029 -408.67029 -0.13440474 -0.11471858 -0.13606788 -0.15242775 -408.67029 0 3900 -408.67029 -408.67029 1.5107326e-07 4.6358877e-06 7.9932497e-06 -1.2175918e-05 -408.67029 0 3966 -408.67029 -408.67029 3.0575676e-08 3.272379e-08 3.8001544e-08 2.1001693e-08 -408.67029 0 Loop time of 0.210028 on 1 procs for 170 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 = -408.670291348 -408.670291348 -408.670291348 Force two-norm initial, final = 0.000433609 4.99565e-11 Force max component initial, final = 0.000347385 3.25036e-11 Final line search alpha, max atom move = 1 3.25036e-11 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18658 | 0.18658 | 0.18658 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054812 | 0.0054812 | 0.0054812 | 0.0 | 2.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.08 Other | | 0.01776 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3966 -408.67028 -408.67028 0.038034964 -0.11563081 0.034287829 0.19544788 -408.67028 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 3966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3966 -408.67028 -408.67028 0.038034964 -0.11563081 0.034287829 0.19544788 -408.67028 0 4000 -408.67028 -408.67028 -0.0044234889 0.00088953649 -0.0023392803 -0.011820723 -408.67028 0 4100 -408.67028 -408.67028 -7.059437e-07 -8.3765112e-07 -7.8488508e-07 -4.9529489e-07 -408.67028 0 4138 -408.67028 -408.67028 2.751207e-09 -4.3254939e-09 3.4109645e-09 9.1681505e-09 -408.67028 0 Loop time of 0.227015 on 1 procs for 172 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 = -408.670275007 -408.670275007 -408.670275007 Force two-norm initial, final = 0.000199361 2.18348e-11 Force max component initial, final = 0.000167171 7.84173e-12 Final line search alpha, max atom move = 1 7.84173e-12 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20104 | 0.20104 | 0.20104 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006057 | 0.006057 | 0.006057 | 0.0 | 2.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.09 Other | | 0.01968 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4138 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4138 -408.67028 -408.67028 -0.031587206 0.0044963208 -0.090416327 -0.008841612 -408.67028 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4138 -408.67028 -408.67028 -0.031587206 0.0044963208 -0.090416327 -0.008841612 -408.67028 0 4200 -408.67028 -408.67028 -2.0458646e-05 9.1750949e-06 -6.0463118e-05 -1.0087914e-05 -408.67028 0 4243 -408.67028 -408.67028 -4.1553519e-07 -6.5407846e-07 -1.8618415e-07 -4.0634297e-07 -408.67028 0 Loop time of 0.127226 on 1 procs for 105 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 = -408.670276886 -408.670276886 -408.670276886 Force two-norm initial, final = 8.07388e-05 6.78442e-10 Force max component initial, final = 7.73352e-05 5.59449e-10 Final line search alpha, max atom move = 1 5.59449e-10 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11323 | 0.11323 | 0.11323 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032833 | 0.0032833 | 0.0032833 | 0.0 | 2.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.10 Other | | 0.01058 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4243 -408.67027 -408.67027 0.024495642 -0.017264696 0.060795839 0.029955782 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4243 -408.67027 -408.67027 0.024495642 -0.017264696 0.060795839 0.029955782 -408.67027 0 4300 -408.67027 -408.67027 8.553989e-06 -3.611481e-05 -1.4801892e-05 7.6578668e-05 -408.67027 0 4398 -408.67027 -408.67027 -1.9963681e-08 -1.7534769e-08 -2.7886415e-08 -1.4469859e-08 -408.67027 0 Loop time of 0.2095 on 1 procs for 155 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 = -408.670273669 -408.670273669 -408.670273669 Force two-norm initial, final = 6.23127e-05 3.16163e-11 Force max component initial, final = 5.20001e-05 2.38519e-11 Final line search alpha, max atom move = 1 2.38519e-11 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18553 | 0.18553 | 0.18553 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055852 | 0.0055852 | 0.0055852 | 0.0 | 2.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.08 Other | | 0.0182 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4398 -408.67028 -408.67028 0.0070912754 0.012767472 0.029620566 -0.021114212 -408.67028 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4398 -408.67028 -408.67028 0.0070912754 0.012767472 0.029620566 -0.021114212 -408.67028 0 4400 -408.67028 -408.67028 0.00090151511 -0.0012918725 0.0014250015 0.0025714163 -408.67028 0 4475 -408.67028 -408.67028 1.0202598e-05 2.406306e-05 2.3462911e-05 -1.6918176e-05 -408.67028 0 Loop time of 0.103885 on 1 procs for 77 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670275007 -408.670275007 -408.670275007 Force two-norm initial, final = 3.32921e-05 4.13726e-08 Force max component initial, final = 2.53352e-05 2.05817e-08 Final line search alpha, max atom move = 1 2.05817e-08 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091939 | 0.091939 | 0.091939 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027535 | 0.0027535 | 0.0027535 | 0.0 | 2.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.09 Other | | 0.009084 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4475 -408.67027 -408.67027 -0.0013583659 -0.010111675 -0.010889878 0.016926455 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4475 -408.67027 -408.67027 -0.0013583659 -0.010111675 -0.010889878 0.016926455 -408.67027 0 4500 -408.67027 -408.67027 8.3713823e-06 0.00012687291 0.00028754436 -0.00038930312 -408.67027 0 4600 -408.67027 -408.67027 -1.8652937e-08 -1.148757e-08 -1.5766799e-08 -2.8704443e-08 -408.67027 0 4646 -408.67027 -408.67027 -2.9121389e-09 -2.3728219e-09 -5.5102711e-09 -8.5332361e-10 -408.67027 0 Loop time of 0.2137 on 1 procs for 171 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 = -408.670273768 -408.670273768 -408.670273768 Force two-norm initial, final = 1.93175e-05 5.39476e-12 Force max component initial, final = 1.44776e-05 4.71306e-12 Final line search alpha, max atom move = 1 4.71306e-12 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18958 | 0.18958 | 0.18958 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056641 | 0.0056641 | 0.0056641 | 0.0 | 2.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.09 Other | | 0.01824 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4646 -408.67027 -408.67027 -0.0057227232 -0.0026317679 -0.018707254 0.0041708526 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4646 -408.67027 -408.67027 -0.0057227232 -0.0026317679 -0.018707254 0.0041708526 -408.67027 0 4673 -408.67027 -408.67027 2.2668232e-06 -2.0551552e-06 1.6333031e-06 7.2223218e-06 -408.67027 0 Loop time of 0.037787 on 1 procs for 27 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670273669 -408.670273669 -408.670273669 Force two-norm initial, final = 1.69746e-05 6.18594e-08 Force max component initial, final = 1.60008e-05 1.88511e-08 Final line search alpha, max atom move = 1 1.88511e-08 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033448 | 0.033448 | 0.033448 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.11 Other | | 0.003281 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4673 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4673 -408.67027 -408.67027 -0.01007394 0.0048703379 -0.026499439 -0.0085927204 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4673 -408.67027 -408.67027 -0.01007394 0.0048703379 -0.026499439 -0.0085927204 -408.67027 0 4700 -408.67027 -408.67027 2.0532718e-06 5.6107566e-05 5.5480191e-05 -0.00010542794 -408.67027 0 4800 -408.67027 -408.67027 -1.1189082e-08 -4.4408553e-09 6.5632949e-09 -3.5689685e-08 -408.67027 0 4900 -408.67027 -408.67027 -3.1199121e-09 -7.8903792e-11 -7.1692562e-09 -2.1115762e-09 -408.67027 0 4904 -408.67027 -408.67027 5.8779494e-10 1.5842144e-08 -2.92493e-09 -1.1153829e-08 -408.67027 0 Loop time of 0.277883 on 1 procs for 231 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 = -408.670274708 -408.670274708 -408.670274708 Force two-norm initial, final = 2.51968e-05 1.69088e-11 Force max component initial, final = 2.26656e-05 1.35502e-11 Final line search alpha, max atom move = 1 1.35502e-11 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24724 | 0.24724 | 0.24724 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007201 | 0.007201 | 0.007201 | 0.0 | 2.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.08 Other | | 0.02316 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4904 -408.67027 -408.67027 0.0055810668 -0.003376087 0.014224774 0.0058945137 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 4904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4904 -408.67027 -408.67027 0.0055810668 -0.003376087 0.014224774 0.0058945137 -408.67027 0 5000 -408.67027 -408.67027 1.1986443e-08 5.681521e-08 -3.2205777e-08 1.1349896e-08 -408.67027 0 5028 -408.67027 -408.67027 1.1301377e-08 9.5171602e-09 1.1095083e-08 1.3291889e-08 -408.67027 0 Loop time of 0.160154 on 1 procs for 124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670274046 -408.670274046 -408.670274046 Force two-norm initial, final = 1.40476e-05 1.8686e-11 Force max component initial, final = 1.21668e-05 1.13689e-11 Final line search alpha, max atom move = 1 1.13689e-11 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14214 | 0.14214 | 0.14214 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 2.61 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.09 Other | | 0.01367 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5028 -408.67027 -408.67027 0.0044951664 -0.0014963049 0.012276341 0.002705463 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5028 -408.67027 -408.67027 0.0044951664 -0.0014963049 0.012276341 0.002705463 -408.67027 0 5100 -408.67027 -408.67027 2.9624583e-07 1.5475213e-07 3.6744287e-07 3.6654248e-07 -408.67027 0 5200 -408.67027 -408.67027 5.3065233e-09 1.8862016e-08 7.2785638e-10 -3.670302e-09 -408.67027 0 5280 -408.67027 -408.67027 -3.4027041e-09 -4.1449746e-09 -2.5356667e-09 -3.5274709e-09 -408.67027 0 Loop time of 0.311698 on 1 procs for 252 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670273669 -408.670273669 -408.670273669 Force two-norm initial, final = 1.12663e-05 5.52887e-12 Force max component initial, final = 1.05002e-05 3.54529e-12 Final line search alpha, max atom move = 1 3.54529e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27673 | 0.27673 | 0.27673 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083222 | 0.0083222 | 0.0083222 | 0.0 | 2.67 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.09 Other | | 0.02632 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5280 -408.67027 -408.67027 0.0034070526 0.00038016092 0.010327843 -0.00048684579 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5280 -408.67027 -408.67027 0.0034070526 0.00038016092 0.010327843 -0.00048684579 -408.67027 0 5300 -408.67027 -408.67027 -6.7192302e-05 -7.711138e-05 -3.612124e-05 -8.8344285e-05 -408.67027 0 5400 -408.67027 -408.67027 -1.8122954e-07 -1.9677062e-07 -1.9461926e-07 -1.5229873e-07 -408.67027 0 5411 -408.67027 -408.67027 -9.8159174e-09 -3.8022916e-08 4.0318128e-08 -3.1742964e-08 -408.67027 0 Loop time of 0.169221 on 1 procs for 131 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 = -408.670273576 -408.670273576 -408.670273576 Force two-norm initial, final = 9.1415e-06 5.49059e-11 Force max component initial, final = 8.83365e-06 3.4485e-11 Final line search alpha, max atom move = 1 3.4485e-11 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15012 | 0.15012 | 0.15012 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044274 | 0.0044274 | 0.0044274 | 0.0 | 2.62 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.08 Other | | 0.01449 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5411 -408.67027 -408.67027 0.002315659 0.0022515581 0.0083794501 -0.0036840314 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5411 -408.67027 -408.67027 0.002315659 0.0022515581 0.0083794501 -0.0036840314 -408.67027 0 5500 -408.67027 -408.67027 -1.0546327e-08 -1.6611147e-07 -1.6783303e-07 3.0230552e-07 -408.67027 0 5525 -408.67027 -408.67027 -7.1425872e-08 -5.2115975e-08 -7.9356204e-08 -8.2805436e-08 -408.67027 0 Loop time of 0.134874 on 1 procs for 114 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 = -408.670273768 -408.670273768 -408.670273768 Force two-norm initial, final = 8.20198e-06 1.08398e-10 Force max component initial, final = 7.16714e-06 7.08254e-11 Final line search alpha, max atom move = 1 7.08254e-11 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11993 | 0.11993 | 0.11993 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035255 | 0.0035255 | 0.0035255 | 0.0 | 2.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.10 Other | | 0.01127 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5525 -408.67027 -408.67027 -0.0010218287 -0.0013603274 -0.0039462321 0.0022410733 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5525 -408.67027 -408.67027 -0.0010218287 -0.0013603274 -0.0039462321 0.0022410733 -408.67027 0 5600 -408.67027 -408.67027 -2.0655108e-08 -2.7784655e-09 -3.6264748e-08 -2.292211e-08 -408.67027 0 5700 -408.67027 -408.67027 -1.2006987e-08 -1.8154262e-08 -5.7171484e-09 -1.214955e-08 -408.67027 0 5733 -408.67027 -408.67027 3.4606773e-09 8.5772455e-09 1.056196e-09 7.4859038e-10 -408.67027 0 Loop time of 0.258845 on 1 procs for 208 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 = -408.670273637 -408.670273637 -408.670273637 Force two-norm initial, final = 4.10578e-06 1.12322e-11 Force max component initial, final = 3.3753e-06 7.33632e-12 Final line search alpha, max atom move = 1 7.33632e-12 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22994 | 0.22994 | 0.22994 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068469 | 0.0068469 | 0.0068469 | 0.0 | 2.65 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.08 Other | | 0.0218 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5733 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5733 -408.67027 -408.67027 -0.0012939073 -0.00089131307 -0.0044332554 0.0014428464 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5733 -408.67027 -408.67027 -0.0012939073 -0.00089131307 -0.0044332554 0.0014428464 -408.67027 0 5800 -408.67027 -408.67027 -5.3338644e-07 1.6418637e-06 -1.0455924e-05 7.2139012e-06 -408.67027 0 5824 -408.67027 -408.67027 4.1090856e-08 -2.6499675e-08 6.2690565e-08 8.7081677e-08 -408.67027 0 Loop time of 0.108142 on 1 procs for 91 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670273576 -408.670273576 -408.670273576 Force two-norm initial, final = 4.1475e-06 9.65036e-11 Force max component initial, final = 3.79187e-06 7.4483e-11 Final line search alpha, max atom move = 1 7.4483e-11 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096294 | 0.096294 | 0.096294 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028567 | 0.0028567 | 0.0028567 | 0.0 | 2.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.10 Other | | 0.008867 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -408.67027 -408.67027 -0.0015669557 -0.00042384596 -0.0049202979 0.00064327658 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -408.67027 -408.67027 -0.0015669557 -0.00042384596 -0.0049202979 0.00064327658 -408.67027 0 5900 -408.67027 -408.67027 4.4336935e-09 7.38258e-09 7.7699519e-09 -1.8514515e-09 -408.67027 0 5928 -408.67027 -408.67027 -2.6025785e-08 -2.1901059e-08 -1.9021333e-08 -3.7154963e-08 -408.67027 0 Loop time of 0.134455 on 1 procs for 104 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 = -408.670273587 -408.670273587 -408.670273587 Force two-norm initial, final = 4.38612e-06 4.95931e-11 Force max component initial, final = 4.20845e-06 3.17795e-11 Final line search alpha, max atom move = 1 3.17795e-11 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11927 | 0.11927 | 0.11927 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035675 | 0.0035675 | 0.0035675 | 0.0 | 2.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.10 Other | | 0.01146 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5928 -408.67027 -408.67027 0.00081759903 0.00015343932 0.0025210505 -0.00022169278 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 5928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5928 -408.67027 -408.67027 0.00081759903 0.00015343932 0.0025210505 -0.00022169278 -408.67027 0 6000 -408.67027 -408.67027 -1.2292276e-07 -1.2590639e-06 -4.1705718e-07 1.3073528e-06 -408.67027 0 6075 -408.67027 -408.67027 1.8570237e-08 6.4188545e-09 1.4410665e-08 3.4881191e-08 -408.67027 0 Loop time of 0.164434 on 1 procs for 147 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.670273573 -408.670273573 -408.670273573 Force two-norm initial, final = 2.23673e-06 3.79547e-11 Force max component initial, final = 2.15631e-06 2.98347e-11 Final line search alpha, max atom move = 1 2.98347e-11 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1469 | 0.1469 | 0.1469 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042338 | 0.0042338 | 0.0042338 | 0.0 | 2.57 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.09 Other | | 0.01313 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6075 -408.67027 -408.67027 0.00074939064 0.00027036428 0.0023993059 -0.00042149828 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 6075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6075 -408.67027 -408.67027 0.00074939064 0.00027036428 0.0023993059 -0.00042149828 -408.67027 0 6100 -408.67027 -408.67027 -9.2496306e-06 -9.0205735e-06 -9.1388936e-06 -9.5894246e-06 -408.67027 0 6120 -408.67027 -408.67027 -2.9052976e-09 -9.8310347e-09 -9.4334789e-09 1.0548621e-08 -408.67027 0 Loop time of 0.0610511 on 1 procs for 45 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 = -408.670273576 -408.670273576 -408.670273576 Force two-norm initial, final = 2.15468e-06 7.25452e-10 Force max component initial, final = 2.05218e-06 1.72619e-10 Final line search alpha, max atom move = 1 1.72619e-10 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054018 | 0.054018 | 0.054018 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 2.66 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.08 Other | | 0.005335 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6120 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6120 -408.67027 -408.67027 -0.00036615902 -0.00014980489 -0.0011844332 0.00023576105 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 6120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6120 -408.67027 -408.67027 -0.00036615902 -0.00014980489 -0.0011844332 0.00023576105 -408.67027 0 6200 -408.67027 -408.67027 -1.6398173e-08 -2.1120412e-07 1.3338798e-07 2.8621624e-08 -408.67027 0 6224 -408.67027 -408.67027 5.4734254e-08 2.5886353e-08 8.7117745e-08 5.1198663e-08 -408.67027 0 Loop time of 0.141213 on 1 procs for 104 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 = -408.670273572 -408.670273572 -408.670273572 Force two-norm initial, final = 1.06878e-06 8.95855e-11 Force max component initial, final = 1.01307e-06 7.45138e-11 Final line search alpha, max atom move = 1 7.45138e-11 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.125 | 0.125 | 0.125 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 2.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.09 Other | | 0.01227 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6224 -408.67027 -408.67027 -0.00038316113 -0.00012053702 -0.0012147805 0.00018583413 -408.67027 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 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 : 6224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6224 -408.67027 -408.67027 -0.00038316113 -0.00012053702 -0.0012147805 0.00018583413 -408.67027 0 6300 -408.67027 -408.67027 3.4347841e-07 -6.0055048e-07 1.6339051e-06 -2.9193898e-09 -408.67027 0 6388 -408.67027 -408.67027 1.4831997e-09 7.97541e-09 -2.037766e-09 -1.4880448e-09 -408.67027 0 Loop time of 0.207126 on 1 procs for 164 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 = -408.670273573 -408.670273573 -408.670273573 Force two-norm initial, final = 1.08653e-06 7.76544e-12 Force max component initial, final = 1.03903e-06 6.82155e-12 Final line search alpha, max atom move = 1 6.82155e-12 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18357 | 0.18357 | 0.18357 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005481 | 0.005481 | 0.005481 | 0.0 | 2.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.08 Other | | 0.01787 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 0 0) to (4.42712 2.556 121.044) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90283 5.112 6.26089 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.72008 -407.72008 3761.597 -674.89396 -674.89396 12634.579 -407.72008 0 100 -408.32052 -408.32052 -58.461775 -144.82973 -112.86813 82.31254 -408.32052 0 200 -408.32631 -408.32631 164.09084 222.98832 235.82811 33.456085 -408.32631 0 300 -408.32786 -408.32786 48.877259 14.002488 86.249859 46.379429 -408.32786 0 400 -408.32805 -408.32805 -57.719694 -38.405903 -63.110311 -71.64287 -408.32805 0 469 -408.51573 -408.51573 -163.3545 -723.02444 -407.28511 640.24605 -408.51573 0 Loop time of 0.767232 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 = linesearch alpha is zero Energy initial, next-to-last, final = -407.720077965 -408.515725829 -408.515725829 Force two-norm initial, final = 11.9066 1.11618 Force max component initial, final = 10.8013 0.620026 Final line search alpha, max atom move = 7.6906e-09 4.76837e-09 Iterations, force evaluations = 469 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51308 | 0.51308 | 0.51308 | 0.0 | 66.87 Neigh | 0.17378 | 0.17378 | 0.17378 | 0.0 | 22.65 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 3.63 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05243 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 293 Dangerous builds = 174 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469 -407.56366 -407.56366 3252.3733 1437.8326 -3376.1342 11695.422 -407.56366 0 500 -408.16641 -408.16641 1188.7752 -864.24953 898.1161 3532.4589 -408.16641 0 600 -408.81102 -408.81102 44.6592 215.26338 238.02576 -319.31154 -408.81102 0 700 -408.84594 -408.84594 -109.72215 -118.02805 -85.28738 -125.85102 -408.84594 0 800 -408.85132 -408.85132 -201.39537 -271.95663 -386.18966 53.960177 -408.85132 0 900 -408.85226 -408.85226 -72.569394 -33.628978 -102.02409 -82.055116 -408.85226 0 1000 -408.85255 -408.85255 -12.324286 -4.3109835 -21.548824 -11.113052 -408.85255 0 1100 -408.85272 -408.85272 -39.330333 -38.228792 -54.923413 -24.838794 -408.85272 0 1200 -408.85278 -408.85278 -19.653076 -91.624546 -3.4156228 36.080942 -408.85278 0 1300 -408.8528 -408.8528 -3.1106401 -6.9422619 -2.4058751 0.016216669 -408.8528 0 1400 -408.85282 -408.85282 0.96829511 1.0812478 0.32743964 1.4961979 -408.85282 0 1500 -408.85283 -408.85283 2.0059554 1.7832169 4.6718802 -0.43723107 -408.85283 0 1600 -408.85283 -408.85283 -0.54374231 -0.42693284 -0.6737557 -0.53053838 -408.85283 0 1700 -408.85283 -408.85283 -0.1741434 -0.39943884 0.10373973 -0.2267311 -408.85283 0 1800 -408.85283 -408.85283 -0.38279534 -1.8986877 0.42889888 0.32140285 -408.85283 0 1900 -408.85283 -408.85283 -0.64181353 -4.0593951 -1.1804146 3.3143692 -408.85283 0 2000 -408.85283 -408.85283 -0.027268391 -0.19602198 0.093061546 0.021155263 -408.85283 0 2100 -408.85283 -408.85283 0.016959818 0.49464182 -0.25068136 -0.19308101 -408.85283 0 2200 -408.85283 -408.85283 0.13708333 0.004867263 -0.044010797 0.45039353 -408.85283 0 2300 -408.85283 -408.85283 -0.00057336148 0.012656668 0.0043404406 -0.018717194 -408.85283 0 2400 -408.85283 -408.85283 0.093821262 0.10965416 0.1289932 0.042816424 -408.85283 0 2500 -408.85283 -408.85283 0.12203388 0.12639461 0.14127225 0.098434764 -408.85283 0 2576 -408.85283 -408.85283 -0.019276971 -0.025559397 -0.034603427 0.0023319102 -408.85283 0 Loop time of 2.54985 on 1 procs for 2107 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.563657055 -408.852831225 -408.852831225 Force two-norm initial, final = 11.2895 3.72122e-05 Force max component initial, final = 10.0101 2.96492e-05 Final line search alpha, max atom move = 1 2.96492e-05 Iterations, force evaluations = 2107 4212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0584 | 2.0584 | 2.0584 | 0.0 | 80.73 Neigh | 0.21509 | 0.21509 | 0.21509 | 0.0 | 8.44 Comm | 0.077814 | 0.077814 | 0.077814 | 0.0 | 3.05 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1982 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 390 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576 -408.85827 -408.85827 -22.056842 -2.8013393 -2.7405569 -60.628631 -408.85827 0 2600 -408.85827 -408.85827 11.05951 11.980359 6.8389508 14.359219 -408.85827 0 2700 -408.85827 -408.85827 0.11478502 0.37418391 0.38979548 -0.41962434 -408.85827 0 2800 -408.85827 -408.85827 0.011146739 -0.080683143 0.029859084 0.084264275 -408.85827 0 2900 -408.85827 -408.85827 -0.0016394942 0.017733911 0.014535172 -0.037187565 -408.85827 0 3000 -408.85827 -408.85827 -4.8991583e-05 0.0003226762 -0.00052364057 5.3989626e-05 -408.85827 0 3032 -408.85827 -408.85827 -5.0062996e-05 -6.417614e-05 -5.1595257e-05 -3.4417592e-05 -408.85827 0 Loop time of 0.526651 on 1 procs for 456 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 = -408.858267931 -408.858273907 -408.858273907 Force two-norm initial, final = 0.0521682 7.66863e-08 Force max component initial, final = 0.0518309 5.48623e-08 Final line search alpha, max atom move = 1 5.48623e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.466 | 0.466 | 0.466 | 0.0 | 88.48 Neigh | 0.0041993 | 0.0041993 | 0.0041993 | 0.0 | 0.80 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 2.60 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.04223 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 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 : 3032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3032 -408.64834 -408.64834 765.00078 -2222.2798 2250.7859 2266.4963 -408.64834 0 3060 -408.67154 -408.67154 -55.235397 91.305389 -16.491098 -240.52048 -408.67154 0 Loop time of 0.0656168 on 1 procs for 28 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.648338244 -408.671544662 -408.671544662 Force two-norm initial, final = 3.38432 0.24023 Force max component initial, final = 1.93758 0.20549 Final line search alpha, max atom move = 2.00013e-07 4.11007e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047773 | 0.047773 | 0.047773 | 0.0 | 72.81 Neigh | 0.011255 | 0.011255 | 0.011255 | 0.0 | 17.15 Comm | 0.0021992 | 0.0021992 | 0.0021992 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.07 Other | | 0.004341 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3060 -408.67143 -408.67143 -54.81494 90.560486 -15.721307 -239.284 -408.67143 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 3060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3060 -408.67143 -408.67143 -54.81494 90.560486 -15.721307 -239.284 -408.67143 0 3093 -408.67255 -408.67255 207.77048 194.37669 238.24951 190.68525 -408.67255 0 Loop time of 0.071059 on 1 procs for 33 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.671432953 -408.67255494 -408.67255494 Force two-norm initial, final = 0.239325 0.309833 Force max component initial, final = 0.204671 0.20377 Final line search alpha, max atom move = 6.67694e-08 1.36056e-08 Iterations, force evaluations = 33 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056379 | 0.056379 | 0.056379 | 0.0 | 79.34 Neigh | 0.0074301 | 0.0074301 | 0.0074301 | 0.0 | 10.46 Comm | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.07 Other | | 0.00506 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -408.67222 -408.67222 209.99901 195.46873 237.92623 196.60207 -408.67222 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 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 : 3093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -408.67222 -408.67222 209.99901 195.46873 237.92623 196.60207 -408.67222 0 3100 -408.67238 -408.67238 -124.65893 -50.279383 -184.97311 -138.7243 -408.67238 0 3125 -408.67278 -408.67278 -6.7173649 25.47401 5.1161257 -50.74223 -408.67278 0 Loop time of 0.0682659 on 1 procs for 32 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -408.67221704 -408.672776616 -408.672776616 Force two-norm initial, final = 0.312829 0.0502703 Force max component initial, final = 0.203472 0.043398 Final line search alpha, max atom move = 4.61116e-06 2.00115e-07 Iterations, force evaluations = 32 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051317 | 0.051317 | 0.051317 | 0.0 | 75.17 Neigh | 0.0099211 | 0.0099211 | 0.0099211 | 0.0 | 14.53 Comm | 0.0022178 | 0.0022178 | 0.0022178 | 0.0 | 3.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.06 Other | | 0.004757 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3125 -408.67237 -408.67237 -4.2150595 26.084579 5.2777833 -44.007541 -408.67237 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 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 : 3125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3125 -408.67237 -408.67237 -4.2150595 26.084579 5.2777833 -44.007541 -408.67237 0 3200 -408.6724 -408.6724 -2.2642365 0.009735463 -2.9229296 -3.8795155 -408.6724 0 3300 -408.6724 -408.6724 -0.0027682501 0.00090006524 0.058018265 -0.067223081 -408.6724 0 3400 -408.6724 -408.6724 0.0025400711 0.005634916 0.00045918264 0.0015261147 -408.6724 0 3500 -408.6724 -408.6724 1.4790308e-05 0.00027161067 0.0002093976 -0.00043663735 -408.6724 0 3576 -408.6724 -408.6724 3.3196612e-09 -4.1387712e-09 1.1655756e-08 2.4419987e-09 -408.6724 0 Loop time of 0.515966 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672367705 -408.672397489 -408.672397489 Force two-norm initial, final = 0.0456804 1.08614e-11 Force max component initial, final = 0.0376406 9.96939e-12 Final line search alpha, max atom move = 1 9.96939e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45377 | 0.45377 | 0.45377 | 0.0 | 87.95 Neigh | 0.0079346 | 0.0079346 | 0.0079346 | 0.0 | 1.54 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 2.64 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.08 Other | | 0.04014 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25246 ave 25246 max 25246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25246 Ave neighs/atom = 217.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3576 -408.67238 -408.67238 0.07667135 -0.13460423 0.13959312 0.22502516 -408.67238 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 3576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3576 -408.67238 -408.67238 0.07667135 -0.13460423 0.13959312 0.22502516 -408.67238 0 3600 -408.67238 -408.67238 -0.00014411614 0.0022911865 0.0011133471 -0.003836882 -408.67238 0 3700 -408.67238 -408.67238 1.2035863e-06 -2.1369153e-06 2.1201391e-06 3.6275351e-06 -408.67238 0 3800 -408.67238 -408.67238 4.1267921e-09 7.4071113e-09 1.1952967e-09 3.7779683e-09 -408.67238 0 3842 -408.67238 -408.67238 -1.2493819e-08 -1.1844317e-08 -1.1762251e-08 -1.387489e-08 -408.67238 0 Loop time of 0.346248 on 1 procs for 266 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 = -408.672377286 -408.672377286 -408.672377286 Force two-norm initial, final = 0.000261281 1.86226e-11 Force max component initial, final = 0.000192468 1.18675e-11 Final line search alpha, max atom move = 1 1.18675e-11 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30746 | 0.30746 | 0.30746 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089376 | 0.0089376 | 0.0089376 | 0.0 | 2.58 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.08 Other | | 0.0295 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3842 -408.67236 -408.67236 0.059274802 -0.10458808 0.10842755 0.17398493 -408.67236 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 3842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3842 -408.67236 -408.67236 0.059274802 -0.10458808 0.10842755 0.17398493 -408.67236 0 3900 -408.67236 -408.67236 6.1286501e-08 -1.9885844e-06 3.2582009e-05 -3.0409565e-05 -408.67236 0 4000 -408.67236 -408.67236 -2.5661509e-09 2.301559e-08 2.3846644e-08 -5.4560686e-08 -408.67236 0 4053 -408.67236 -408.67236 -4.4436748e-09 -6.5383828e-09 -1.5200658e-09 -5.2725758e-09 -408.67236 0 Loop time of 0.252084 on 1 procs for 211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672361635 -408.672361635 -408.672361635 Force two-norm initial, final = 0.000202468 1.113e-11 Force max component initial, final = 0.000148813 5.5924e-12 Final line search alpha, max atom move = 1 5.5924e-12 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22457 | 0.22457 | 0.22457 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064878 | 0.0064878 | 0.0064878 | 0.0 | 2.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.08 Other | | 0.0208 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4053 -408.67235 -408.67235 0.041864709 -0.074592138 0.077262185 0.12292408 -408.67235 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 4053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4053 -408.67235 -408.67235 0.041864709 -0.074592138 0.077262185 0.12292408 -408.67235 0 4100 -408.67235 -408.67235 0.00043202382 0.00038204546 0.00037048346 0.00054354254 -408.67235 0 4144 -408.67235 -408.67235 2.5520616e-06 1.735197e-06 2.0746927e-06 3.846295e-06 -408.67235 0 Loop time of 0.0997901 on 1 procs for 91 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672350537 -408.672350538 -408.672350538 Force two-norm initial, final = 0.000143658 5.3909e-09 Force max component initial, final = 0.000105139 3.28981e-09 Final line search alpha, max atom move = 1 3.28981e-09 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089398 | 0.089398 | 0.089398 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025113 | 0.0025113 | 0.0025113 | 0.0 | 2.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.09 Other | | 0.007778 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4144 -408.67234 -408.67234 0.024481734 -0.04455512 0.046100751 0.071899571 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 4144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4144 -408.67234 -408.67234 0.024481734 -0.04455512 0.046100751 0.071899571 -408.67234 0 4174 -408.67234 -408.67234 0.0026160484 -0.0013308145 0.0096507935 -0.0004718337 -408.67234 0 Loop time of 0.03304 on 1 procs for 30 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672343993 -408.672343993 -408.672343993 Force two-norm initial, final = 8.48841e-05 8.36843e-06 Force max component initial, final = 6.14971e-05 8.25451e-06 Final line search alpha, max atom move = 1 8.25451e-06 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02969 | 0.02969 | 0.02969 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002499 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4174 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4174 -408.67234 -408.67234 0.0096973298 -0.015869099 0.024583421 0.020377667 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 4174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4174 -408.67234 -408.67234 0.0096973298 -0.015869099 0.024583421 0.020377667 -408.67234 0 4200 -408.67234 -408.67234 -0.0062460674 -0.0051024461 -0.0076161244 -0.0060196318 -408.67234 0 4300 -408.67234 -408.67234 -7.1126631e-09 -1.3437272e-08 -7.9186829e-09 1.7965885e-11 -408.67234 0 4400 -408.67234 -408.67234 -1.8968645e-08 -9.318765e-09 -9.3988796e-09 -3.818829e-08 -408.67234 0 4455 -408.67234 -408.67234 1.1339118e-08 1.4809576e-08 8.9553239e-09 1.0252454e-08 -408.67234 0 Loop time of 0.327749 on 1 procs for 281 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 = -408.672342002 -408.672342002 -408.672342002 Force two-norm initial, final = 3.14204e-05 1.83831e-11 Force max component initial, final = 2.10267e-05 1.26669e-11 Final line search alpha, max atom move = 1 1.26669e-11 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29224 | 0.29224 | 0.29224 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082736 | 0.0082736 | 0.0082736 | 0.0 | 2.52 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.09 Other | | 0.02689 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4455 -408.67234 -408.67234 -0.010317467 0.015483253 -0.01623497 -0.030200685 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 4455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4455 -408.67234 -408.67234 -0.010317467 0.015483253 -0.01623497 -0.030200685 -408.67234 0 4500 -408.67234 -408.67234 7.1323034e-06 -9.1955838e-05 7.5986263e-05 3.7366485e-05 -408.67234 0 4600 -408.67234 -408.67234 1.037237e-08 1.3484609e-08 4.7544388e-09 1.2878062e-08 -408.67234 0 4700 -408.67234 -408.67234 -9.0094175e-09 -6.5969015e-09 -1.0190813e-08 -1.0240538e-08 -408.67234 0 4725 -408.67234 -408.67234 5.5644706e-09 1.8609265e-09 1.0165384e-08 4.6671018e-09 -408.67234 0 Loop time of 0.332078 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672344565 -408.672344565 -408.672344565 Force two-norm initial, final = 3.3178e-05 9.88105e-12 Force max component initial, final = 2.58312e-05 8.69465e-12 Final line search alpha, max atom move = 1 8.69465e-12 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29574 | 0.29574 | 0.29574 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084386 | 0.0084386 | 0.0084386 | 0.0 | 2.54 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.09 Other | | 0.02753 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4725 -408.67234 -408.67234 0.0073351841 -0.011491737 0.012013302 0.021483987 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 4725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4725 -408.67234 -408.67234 0.0073351841 -0.011491737 0.012013302 0.021483987 -408.67234 0 4786 -408.67234 -408.67234 -8.6990659e-05 -9.7032949e-05 -8.8069672e-05 -7.5869357e-05 -408.67234 0 Loop time of 0.0674891 on 1 procs for 61 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 = -408.672342715 -408.672342715 -408.672342715 Force two-norm initial, final = 2.38997e-05 1.29822e-07 Force max component initial, final = 1.83757e-05 8.29941e-08 Final line search alpha, max atom move = 1 8.29941e-08 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060405 | 0.060405 | 0.060405 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.09 Other | | 0.005282 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4786 -408.67234 -408.67234 0.0028953313 -0.0040885745 0.004133647 0.0086409214 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 4786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4786 -408.67234 -408.67234 0.0028953313 -0.0040885745 0.004133647 0.0086409214 -408.67234 0 4800 -408.67234 -408.67234 -6.8188353e-06 0.0010777857 -0.0012310637 0.00013282147 -408.67234 0 4900 -408.67234 -408.67234 -5.1634626e-08 -3.678613e-08 -2.4278117e-07 1.2466343e-07 -408.67234 0 5000 -408.67234 -408.67234 -2.0251597e-09 -6.2728724e-09 -3.4619495e-09 3.6593428e-09 -408.67234 0 5034 -408.67234 -408.67234 -3.4525345e-09 -5.8873058e-09 -8.1187428e-09 3.6484451e-09 -408.67234 0 Loop time of 0.275436 on 1 procs for 248 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672342002 -408.672342002 -408.672342002 Force two-norm initial, final = 9.2977e-06 9.48374e-12 Force max component initial, final = 7.39075e-06 6.94412e-12 Final line search alpha, max atom move = 1 6.94412e-12 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24655 | 0.24655 | 0.24655 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069995 | 0.0069995 | 0.0069995 | 0.0 | 2.54 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.08 Other | | 0.02162 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5034 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5034 -408.67234 -408.67234 -0.0013645389 0.0035185317 -0.0035705174 -0.0040416308 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5034 -408.67234 -408.67234 -0.0013645389 0.0035185317 -0.0035705174 -0.0040416308 -408.67234 0 5100 -408.67234 -408.67234 -6.7954139e-05 -6.5365386e-05 -7.0085376e-05 -6.8411657e-05 -408.67234 0 5164 -408.67234 -408.67234 3.2324928e-08 3.5689608e-08 3.0676069e-08 3.0609108e-08 -408.67234 0 Loop time of 0.148204 on 1 procs for 130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672342429 -408.672342429 -408.672342429 Force two-norm initial, final = 6.02388e-06 4.80887e-11 Force max component initial, final = 3.45688e-06 3.0526e-11 Final line search alpha, max atom move = 1 3.0526e-11 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13261 | 0.13261 | 0.13261 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037217 | 0.0037217 | 0.0037217 | 0.0 | 2.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.08 Other | | 0.01174 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5164 -408.67234 -408.67234 0.0012256558 -0.002697996 0.0027593095 0.0036156539 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5164 -408.67234 -408.67234 0.0012256558 -0.002697996 0.0027593095 0.0036156539 -408.67234 0 5200 -408.67234 -408.67234 0.00011541443 4.4434359e-05 6.1344907e-05 0.00024046402 -408.67234 0 5300 -408.67234 -408.67234 4.4236412e-08 3.5867449e-08 6.1517539e-08 3.5324247e-08 -408.67234 0 5345 -408.67234 -408.67234 -2.8496242e-09 -3.2877324e-10 -7.9966005e-10 -7.4204394e-09 -408.67234 0 Loop time of 0.224677 on 1 procs for 181 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 = -408.672342073 -408.672342073 -408.672342073 Force two-norm initial, final = 4.77256e-06 7.59583e-12 Force max component initial, final = 3.09254e-06 6.34684e-12 Final line search alpha, max atom move = 1 6.34684e-12 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20019 | 0.20019 | 0.20019 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057502 | 0.0057502 | 0.0057502 | 0.0 | 2.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.09 Other | | 0.01851 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5345 -408.67234 -408.67234 0.00013890973 -0.00082051011 0.00081122946 0.00042600985 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5345 -408.67234 -408.67234 0.00013890973 -0.00082051011 0.00081122946 0.00042600985 -408.67234 0 5365 -408.67234 -408.67234 1.0561504e-06 3.7412489e-06 -1.5227975e-06 9.4999969e-07 -408.67234 0 Loop time of 0.0234129 on 1 procs for 20 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672342002 -408.672342002 -408.672342002 Force two-norm initial, final = 1.45802e-06 2.38111e-08 Force max component initial, final = 7.01798e-07 6.85766e-09 Final line search alpha, max atom move = 1 6.85766e-09 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020949 | 0.020949 | 0.020949 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001832 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5365 -408.67234 -408.67234 -0.00094676311 0.0010607351 -0.0011383686 -0.0027626559 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5365 -408.67234 -408.67234 -0.00094676311 0.0010607351 -0.0011383686 -0.0027626559 -408.67234 0 5400 -408.67234 -408.67234 7.4183771e-05 6.5872011e-05 0.00019341528 -3.6735983e-05 -408.67234 0 5500 -408.67234 -408.67234 -1.3676111e-07 -1.0397942e-07 -1.4859907e-07 -1.5770485e-07 -408.67234 0 5531 -408.67234 -408.67234 4.5476376e-09 1.6199492e-08 7.9336084e-10 -3.3499404e-09 -408.67234 0 Loop time of 0.183637 on 1 procs for 166 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672342216 -408.672342216 -408.672342216 Force two-norm initial, final = 2.91806e-06 1.65164e-11 Force max component initial, final = 2.36295e-06 1.38557e-11 Final line search alpha, max atom move = 1 1.38557e-11 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16456 | 0.16456 | 0.16456 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 2.54 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.09 Other | | 0.01422 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5531 -408.67234 -408.67234 0.00060975549 -0.0007631691 0.0008119324 0.0017805032 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5531 -408.67234 -408.67234 0.00060975549 -0.0007631691 0.0008119324 0.0017805032 -408.67234 0 5600 -408.67234 -408.67234 -5.6073413e-08 1.4861008e-06 1.1828454e-06 -2.8371664e-06 -408.67234 0 5669 -408.67234 -408.67234 6.5499516e-09 1.9596991e-08 2.152419e-08 -2.1471326e-08 -408.67234 0 Loop time of 0.153427 on 1 procs for 138 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 = -408.672342074 -408.672342074 -408.672342074 Force two-norm initial, final = 1.89298e-06 3.3063e-11 Force max component initial, final = 1.5229e-06 1.84101e-11 Final line search alpha, max atom move = 1 1.84101e-11 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13742 | 0.13742 | 0.13742 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038607 | 0.0038607 | 0.0038607 | 0.0 | 2.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.08 Other | | 0.012 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5669 -408.67234 -408.67234 0.00033807482 -0.00029378992 0.00032493543 0.00098307895 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5669 -408.67234 -408.67234 0.00033807482 -0.00029378992 0.00032493543 0.00098307895 -408.67234 0 5700 -408.67234 -408.67234 9.0935508e-06 9.213792e-06 9.2909072e-06 8.7759532e-06 -408.67234 0 5800 -408.67234 -408.67234 1.1548133e-08 2.2398048e-08 -6.0261934e-09 1.8272543e-08 -408.67234 0 5817 -408.67234 -408.67234 -6.3079268e-09 -9.1704657e-09 -3.321898e-09 -6.4314168e-09 -408.67234 0 Loop time of 0.171906 on 1 procs for 148 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672342002 -408.672342002 -408.672342002 Force two-norm initial, final = 1.04651e-06 1.32586e-11 Force max component initial, final = 8.40846e-07 7.84368e-12 Final line search alpha, max atom move = 1 7.84368e-12 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15369 | 0.15369 | 0.15369 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043669 | 0.0043669 | 0.0043669 | 0.0 | 2.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.07 Other | | 0.01368 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5817 -408.67234 -408.67234 6.6377748e-05 0.00017555588 -0.00016210896 0.00018568633 -408.67234 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 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 : 5817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5817 -408.67234 -408.67234 6.6377748e-05 0.00017555588 -0.00016210896 0.00018568633 -408.67234 0 5900 -408.67234 -408.67234 -4.703407e-09 -1.9951441e-08 2.448036e-09 3.3931846e-09 -408.67234 0 5977 -408.67234 -408.67234 3.1988039e-09 -1.9735074e-09 3.637584e-09 7.9323351e-09 -408.67234 0 Loop time of 0.199867 on 1 procs for 160 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.672342002 -408.672342002 -408.672342002 Force two-norm initial, final = 5.44888e-07 1.07109e-11 Force max component initial, final = 1.58821e-07 6.78468e-12 Final line search alpha, max atom move = 1 6.78468e-12 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1778 | 0.1778 | 0.1778 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051184 | 0.0051184 | 0.0051184 | 0.0 | 2.56 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.09 Other | | 0.01676 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25240 ave 25240 max 25240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25240 Ave neighs/atom = 217.586 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:07 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 ***********************************************************